This study has developed a Matlab application for simulating statistical models project (SMp) probabilistic distributions that are similar to binomial and Poisson, which were created by mathematical procedures. The simulated distributions are graphically compared with these legendary distributions. The application allows to obtain many probabilistic distributions, and shows the trend (τ ) for n trials with success probability p, i.e. the maximum probability as τ=np. While the Poisson distribution PD(x;µ) is a unique probabilistic distribution, where PD=0 in x=+∞, the application simulates many SMp(x;µ,Xmax) distributions, where µ is the Poisson parameter and value of x with generally the maximum probability, and Xmax is upper limit of x with SMp(x;µ,Xmax) ≥ 0 and limit of the stochastic region of the random discrete variable X. It is shown that by simulation via, one can get many and better probabilistic distributions than by mathematical one.

Regional mechanics of the heart is vital in the development of accurate computational models for the pursuit of relevant therapies. Challenges related to heart dysfunctioning are the most important sources of mortality in the world. For example, myocardial infarction (MI) is the foremost killer in sub-Saharan African countries. Mechanical characterisation plays an important role in achieving accurate material behaviour. Material behaviour and constitutive modelling are essential for accurate development of computational models. In most cases previously, the mechanical properties of the heart myocardium were assumed to be homogeneous. The main objective of this paper is to determine the mechanical material properties of healthy porcine myocardium in three regions, namely left ventricle (LV), mid-wall/interventricular septum (MDW) and right ventricle (RV). The biomechanical properties of the pig heart RV, LV and MDW were characterised using biaxial testing. The biaxial tests show the pig heart myocardium behaves non-linearly, heterogeneously and anisotropically. In this study, it was shown that RV, LV and MDW may exhibit slightly different mechanical properties. Data presented here may be helpful in regional tissue mechanics, especially for the understanding of various heart diseases and development of new therapies.

We present contrast information, a novel application of some specific cases of relative entropy measures, designed to be useful for cognitive modelling of sequential perception of continuous signals. We explain the relevance of entropy in cognitive modelling of music and language. Then, as a first step to demonstrating the utility of constrast information for that purpose, we show empirically that its discrete case correlates well with existing successful cognitive models in the literature. We explain some interesting properties of constrast information. Finally we propose future work towards a cognitive architecture that uses it.

Sustained water management requires quantitative information and the knowledge of spatiotemporal dynamics of hydrological system within the basin. This can be achieved through the research. Several studies have investigated both surface water and groundwater in Beterou catchment. However, there are few published papers on the application of the SWAT modeling in Beterou catchment. The objective of this study was to evaluate the performance of SWAT to simulate the water balance within the watershed. The inputs data consist of digital elevation model, land use maps, soil map, climatic data and discharge records. The model was calibrated and validated using the Sequential Uncertainty Fitting (SUFI2) approach. The calibrated started from 1989 to 2006 with four years warming up period (1985-1988); and validation was from 2007 to 2020. The goodness of the model was assessed using five indices, i.e., Nash–Sutcliffe efficiency (NSE), the ratio of the root means square error to the standard deviation of measured data (RSR), percent bias (PBIAS), the coefficient of determination (R²), and Kling Gupta efficiency (KGE). Results showed that SWAT model successfully simulated river flow in Beterou catchment with NSE = 0.79, R2 = 0.80 and KGE= 0.83 for the calibration process against validation process that provides NSE = 0.78, R2 = 0.78 and KGE= 0.85 using site-based streamflow data. The relative error (PBIAS) ranges from -12.2% to 3.1%. The parameters runoff curve number (CN2), Moist Bulk Density (SOL_BD), Base Flow Alpha Factor (ALPHA_BF), and the available water capacity of the soil layer (SOL_AWC) were the most sensitive parameter. The study provides further research with uncertainty analysis and recommendations for model improvement and provision of an efficient means to improve rainfall and discharges measurement data.

During the launch and return of a spacecraft, the intense combustion of propellants generates strong electromagnetic radiation, which interferes with the operation of electronic equipment in the spacecraft. To improve the electromagnetic compatibility of electronic equipment in spacecraft, it is necessary to study the electromagnetic radiation characteristics of rocket fuel. An electromagnetic radiation measurement system based on antennas is designed to measure the electromagnetic radiation generated by rocket fuel, and the electromagnetic radiation characteristics are obtained through data analysis. The mechanism of the electromagnetic radiation generated by rocket fuel is comprehensively analysed through the spatial, time-domain, frequency-domain, and energy-domain characteristics. A characterization model is established to provide a reliable scheme for evaluating the influence of rocket fuel electromagnetic radiation on electronic equipment in spacecraft.

Storm Ophelia made landfall over Ireland as an extra-tropical storm on the morning of the 16th of October 2017. The storm caused major power outages, lifted roofs, caused coastal flooding in Ireland, and resulted in the loss of three lives. A model’s capability to forecast extreme weather events such as Storm Ophelia is of utmost importance and now with a changing climate, it becomes more important to improve and enhance model forecasting capability. The Weather Research and Forecasting (WRF) model V3.9 has been configured for the Irish domain and this study presents a preliminary evaluation of the Model during Storm Ophelia. Simulated wind speed and direction were compared with hourly remote sensing (lidar) and in-situ (wind speed and wind direction at 10m) observations at the coastal site of Mace Head Atmospheric Research Station on the West coast of Ireland (53.33◦ N, 9.90 49 ◦ W). The model simulation has generally small biases in the simulated wind speed and wind direction during this case study. The model also realistically simulated the magnitude and geographical distribution of the wind speed and wind direction observed during Ophelia.

In European Seveso Legislation for the control of the hazard of major accidents (Directive 2015/12/UE), the Safety Management System SMS is an essential obligation for managers and the authorities are required to periodically verify its adequateness through periodical inspections at Seveso sites. One of the pillars of the SMS is the collection and analysis of documents on accidents, near misses and possibly anomalies, in order to identify weaknesses and implement continuous improvement. In Italy, for a few years, the documents, gathered from all Italian Seveso sites by the inspectors, have been archived and used for research purposes. The archive currently contains some 4000 reports, collected in five years by some 100 inspectors throughout Italy. The paper discusses in the detail the challenges faced to extract the knowledge hidden in the documents and make it usable through the design of a robust model. For this aim, Machine Learning techniques have been used as a preprocessing of the reports for extracting the concepts and their relations, organized into an entity-relation model. The effectiveness of this methodology and its potentiality are pointed out by investigating a few hot topics, exploiting the information contained in the repository.

The dark proteome as we define it, is the part of the proteome where 3D structure has not been observed either by homology modeling or by experimental characterization in the protein universe. From the 550.116 proteins available in Swiss-Prot (as of July 2016) 43.2% of the Eukarya universe and 49.2% of the Virus universe are part of the dark proteome. In Bacteria and Archaea, the percentage of the dark proteome presence is significantly less, with 12.6% and 13.3% respectively. In this work, we present the map of the dark proteome in Human and in other model organisms. The most significant result is that around 40%- 50% of the proteome of these organisms are still in the dark, where the higher percentages belong to higher eukaryotes (mouse and human organisms). Due to the amount of darkness present in the human organism being more than 50%, deeper studies were made, including the identification of ‘dark’ genes that are responsible for the production of the so-called dark proteins, as well as, the identification of the ‘dark’ organs where dark proteins are over represented, namely heart, cervical mucosa and natural killer cells. This is a step forward in the direction of the human dark proteome.

Energy system models have become indispensable to shape future energy systems by providing insights into different trajectories. However, sustainable systems with high shares of renewable energy are characterized by growing cross-sectoral interdependencies and decentralized structures. To capture important properties of increasingly complex energy systems, sophisticated and flexible modelling tools are needed. At the same time open science becomes increasingly important in energy system modelling. This paper presents the Open Energy Modelling Framework (oemof) as a novel approach in energy system modelling, representation and analysis. The framework forms a toolbox to construct comprehensive energy system models and has been published open source under a free license. With a collaborative development based on open processes the framework seeks for a maximum level of participation and transparency to facilitate open science principles in energy system modelling. Based on a generic graph based description of energy systems it is well suited to flexibly model complex cross-sectoral systems and incorporate various modelling approaches. This makes the framework a multi-purpose modelling environment for modelling and analyzing different systems ranging from an urban to a transnational scale.

This paper examines the influence of physical parameters on the collapse dynamics of a spherical bubble filled with diatomic gas ($\kappa=7/5$). The present numerical investigation shows that each physical parameter affects the bubble collapse dynamics differently. After comparing the contribution of each physical parameter, it appears that, of all the parameters, the surrounding liquid environment affects the bubble collapse dynamics the most. Meanwhile, surface tension has the weakest influence and can be ignored in the bubble collapse dynamics. However, surface tension must be retained in the initial analysis since this, as well as the pressure difference jointly control initial bubble formation. As an essential part of this study, a general Maple code is provided.

Antimicrobial resistance (AMR) is an increasingly pressing threat to human, animal, and environmental health. Reducing the use of antibiotics in agriculture has been identified as a key way to curb the spread of AMR. However, the effect of such policies on AMR prevalence, and their broader impacts on agricultural, health, and economic outcomes at the population level have proven very difficult to estimate and compare. This paper draws on and formalises ideas presented at the JPIAMR New Perspectives on Bacterial Drug Resistance workshop in June of 2022. With reference to emerging literature on the topic, it proposes a quantitative framework for estimating the relevant causal relationships needed to quantify the cross-sectoral impacts of AMR policies in agriculture, and for comparing these outcomes in like terms in a way which can feed directly into policy decision-making, notably without prohibitive data requirements. The ability of researchers to apply frameworks such as this will be increasingly necessary in order to holistically capture the impacts of AMR policies and to situate them in the broader policy context; especially where the mechanisms of transmission are opaque or complex, where data availability is limited; and where policymakers must allocate scarce resources among many competing objectives.

Lightweight component design is effectively achievable through the sandwich structures, many past research studies in the aerospace and racing sectors (since 1920s) has proven it. To extend their application into automotive and other transport industries, the manufacturing cycle times must be reduced. This can be achieved by thermoplastic sandwich materials of continuous fibre-reinforced thermoplastic (CFRTP) cover layers and thermoplastic honeycomb cores. To widespread the application of flat thermoplastic-based sandwich panels into complex parts, a novel forming technology was developed by the Fraunhofer Institute of Microstructure of Materials and Systems (IMWS). For an increase in reproducibility of the sandwich component production and a decrease in manufacturing defects, numerical modelling methods and experimental validation are needed. The finite element (FE) modelling of this thermoforming process is a thermo-mechanical assignment with all three: material, geometry, and boundary non-linearities. In the scope of this work, the material behavior of different sandwich components (cover layers, honeycomb core, interface) under thermo-mechanical loads is characterized in detail, and a complex numerical model is developed to describe the thermoforming process of thermoplastic-based sandwich laminate. The critical forming condition like wrinkling that occurs due to friction in a sandwich or poor intra-ply shear in cross-ply studied, validated, and optimized. A thermoplastic sandwich made of polypropylene (PP) honeycomb core and polypropylene glass fibre (PP/GF) cross-ply as cover layers was used for this study, and numerical modelling was executed in LS-DYNA software.

Mining and processing tailings often contain significant amounts of valuable metals, that can represent valuable sources of secondary raw materials. Especially this is case in early-stage operations, in which the head grades were higher, and the tailings were higher grade. These tailings can also present a substantial risk to the environment. Serbia has copper deposits which have been exploited since ancient times, and these operations have generated large amounts of mineral processing tailings. The main objective of this study is to show how valuables can be recovered from chemically and mineralogically challenging tailings. After detailed chemical and mineralogical characterization, the laboratory scale flotation tests focused on evaluating the effect of particle size, different types of collectors, pH, and pulp potential. Based on the test work, copper and gold can be recovered effectively into pyrite concentrate

The crux of the paper is to present a detailed analysis of COVID-19 data which is available on global basis. This analysis is performed using some specific package of R software. It provides various insights from the data and help to understand the current status of this pandemic in India so that effective measures can be formulated by policymakers. These insights include global summary of this disease, growth rate of this pandemic and performance of SIR model for the given global data. The analysis has been presented in different tables and graphs to understand the outputs of the problem in a more detailed point of view.

Agriculture and farming worldwide are responsible for numerous environmental threats, including degradation of land and water resources depletion. Underlining the dynamic interaction between bio-physical and socio-economic drivers is the key towards a more sustainable land and water management. With regard to a highly developed agricultural area in southern Italy, multi-regression models were developed to interpret the observed inter-annual variability of cropped land. Main drivers related to Common Agricultural Policy support, product market prices, crop yield and irrigation water availability were investigated. The adopted models revealed the different weighs of each driver. The findings reported the role that direct payments played in supporting the extension of irrigated crops, such as processing tomato. Likewise, the models pointed to decoupled payment scheme as the most important driver of change in the crop pattern over the last years.

We aim to evaluate efficiency of two American surveillance systems for monitoring the spread of antimicrobial-resistant (AMR) gonorrhea among men who have sex with men (MSM) using the novel continuous-time agent-based model of gonorrhea transmission. The model was developed using the simulation modelling tool AnyLogic and accounts for susceptible and resistant strains of N. gonorrhoeae, symptomatic and asymptomatic infection and various routes of transmission between different anatomical sites. The model was calibrated using a Bayesian calibration approach. The surveillance systems are the Gonococcal Isolate Surveillance Project (GISP) and the enhanced Gonococcal Isolate Surveillance Project (eGISP). We calculated accuracy, sensitivity, specificity and estimation error for each surveillance system based on the number of isolates submitted in 2018. We also varied that number to see its effect on the outcomes. Our results show that the accuracy of eGISP was between 66% and 92%, while GISP demonstrates low accuracy between 44% and 48%. We also determined that increasing the number of isolates results in improved performance for eGISP, while GISP is not particularly sensitive to it.

A multiscale modelling approach was developed in order to estimate the effect of defects on the strength of unidirectional carbon fiber composites. The work encompasses a micromechanics approach, where the known reinforcement and matrix properties are experimentally verified and a 3D finite element model is meshed directly from micrographs. Boundary conditions for loading the micromechanical model are derived from macroscale finite element simulations of the component in question. Using a microscale model based on the actual microstructure, material parameters and load case allows realistic estimation of the effect of a defect. The modelling approach was tested with a unidirectional carbon fiber composite beam, from which the micromechanical model was created and experimentally validated. The effect of porosity was simulated using a resin-rich area in the microstructure and the results were compared to experimental work on samples containing pores.

Hybrid forecasting methods have emerged as a solution surpassing the limitations of both statistical and deep learning approaches. While the first emphasize the significance of variables, they often produce worse forecasting results when compared to newer techniques. In contrast, deep learning models remain enigmatic "black boxes" in terms of interpretability, although achieving better results in forecasting. This article introduces the Comprehensive Cross-Correlation and Lagged Linear Regression Deep Learning (CCLR-DL) framework, designed to harness the best of both approaches, enhancing forecasting accuracy while retaining model interpretability through a feature selection process. CCLR-DL blens cross-correlation analysis, lagged multiple linear regression and granger's causality procedures with deep learning architectures based on LSTM. In a practical demonstration, CCLR-DL was applied to a real database of clinical visits associated to diagnoses in Catalonia, Spain (tracking a population of 6.3 million patients during 10 years). Predicting visits enables the healthcare managers to be ready for future demand shifts. Results demonstrate a consistent and substantial improvement over standalone statistical and deep learning methods when predicting healthcare demand. This hybrid approach not only showcases its efficacy but also offers a promising solution to the challenge of balancing predictive accuracy with model explicability. In this context, this work aims to design and validate a method for feature selection and forecasting of multivariate high dimensional time series datasets not only to improve prediction accuracy but also to model transparency by identifying a subset of variables that improve predictions and G-cause the target variable.

Australia’s mental health system is failing young people. Calls for accountability, strategic long-term policy planning, and regional leadership have been identified as solutions to guide mental health reform. Developing system dynamics models using a participatory approach (participatory systems modelling, PSM) is recognised as a useful method that can support decision-making for strategic reform. This paper reports evaluation findings of a youth mental health PSM process conducted in the Australian Capital Territory (ACT). Baseline and follow-up mixed-methods evaluation data were collected in 2022 across diverse stakeholder groups to investigate the feasibility, value, impact, and sustainability of PSM. Though youth mental health system reform was viewed as desirable and a necessity across all stakeholder groups, shared perceptions of disabling powerless was observed regarding their ability to influence current decision-making processes to improve the youth mental health system. This suggests greater accountability is required to support systemic reform in youth mental health. PSM offers promise in improving transparency and accountability of decision-making for youth mental health as exemplified in the ACT. However, more support and time are required to facilitate transformational change. Future research should investigate empowerment strategies to complement the implementation of findings from dynamic models developed through PSM, as well as the effectiveness of regional youth mental health policy decision-making supported by systems modelling.

This article presents a case study on the structural assessment of a reinforced concrete (RC) foundation exposed to low temperatures. The foundation supports a 19,500 m³-capacity tank with low-temperature (-89°C) ethane. Icing and bubbling were observed on the tank’s surface soon after it started operations. Condensation was also observed at the bottom of the 0.8 m-depth RC slab, which raised concerns about the structural condition of the concrete. This study provides details of the field and analytical investigations conducted to assess the structural condition of the foundation. Heat transfer finite element (FE) analyses were performed to examine the concrete sections subjected to low temperatures. It was found that the ethane leakage produced a low temperature on the top side of the concrete foundation of +9.7°C. Overall, the temperatures calculated by the FE analyses were in good agreement with actual field measurements, within a ±5% accuracy. The simplified heat transfer equation for porous media used in this study was sufficiently accurate to model the effects of the ethane leakage in the concrete foundation, provided the ambient temperature at the site is taken into account in the analysis. The results also confirm that reinforcing bars can be neglected in the thermal analysis of massive concrete slabs. The results from the field measurements and FE analyses confirmed that the structural integrity of the RC foundation was never compromised. The approaches, methods and techniques discussed in this article are deemed suitable to solve the practical and scientific challenges involved in the structural assessment and repairs of large special structures. Accordingly, they can serve as useful reference and guidance for engineers and practitioners working in the field of forensic engineering.

A model is proposed that describes the transfer of ions and the process of water dissociation in a system with a bipolar membrane and adjacent diffusion layers. The model considers the transfer of four types of ions: the cation and anion of salt and the products of water dissociation – hydrogen and hydroxyl ions. To describe the process of water dissociation, a model for accelerating the dissociation reaction with the participation of ionogenic groups of the membrane is adopted. The boundary value problem is solved numerically using COMSOL® Multiphysics 5.5 software. An analysis of the results of a numerical experiment shows that, at least in a symmetric electromembrane system, there is a kinetic limitation of the water dissociation process, apparently associated with the occurrence of water recombination reaction at the of the bipolar region. An interpretation of the entropy factor (β) is given as a characteristic length which shows the possibility of an ion that appeared as a result of the water dissociation reaction to be removed from the reaction zone without participating in recombination reactions.

The Earth’s synthetic gravitational and density models can be used to validate numerical procedures applied for a global (or large-scale regional) gravimetric forward and inverse modelling. Since the Earth’s lithospheric structure is better constrained by tomographic surveys than a deep mantle, most of existing 3-D density models describe only a lithospheric density structure, while 1-D density models are typically used to describe a deep mantle density structure below the lithosphere-asthenosphere boundary. The accuracy of currently available lithospheric density models is examined in this study. The error analysis is established to assess the accuracy of modelling the sub-lithospheric mantle geoid, while focusing on the largest errors (according to our estimates) that are attributed to lithospheric thickness and lithospheric mantle density uncertainties. Since a forward modelling of the sub-lithospheric mantle geoid comprises also numerical procedures of adding and subtracting gravitational contributions of similar density structures, the error propagation is derived for actual rather than random errors (that are described by the Gauss’ error propagation law). Possible systematic errors then either lessen or sum up after applying particular corrections to a geoidal geometry that are attributed to individual lithospheric density structures (such as sediments) or density interfaces (such as a Moho density contrast). The analysis indicates that errors in modelling of the sub-lithospheric mantle geoid attributed to lithospheric thickness and lithospheric mantle density uncertainties could reach several hundreds of meters, particularly at locations with the largest lithospheric thickness under cratonic formations. This numerical finding is important for a calibration and further development of synthetic density models of which mass equals the Earth’s total mass (excluding the atmosphere). Consequently, the (long-to-medium wavelength) gravitational field generated by a synthetic density model should closely agree with the Earth’s gravitational field.

The aim of this study is to model hydrodynamic processes of the Istanbul Strait with its stratified flow characteristic and calibrate the most important parameters using local and global search algorithms. For that two open boundary conditions are defined, which are in the North and South part of the Strait. Observed bathymetric, hydrographic, meteorological and water level data are used to set up the Delft3D-FLOW model. First, the sensitivities of model parameters on the numerical model outputs are assessed using PEST toolbox. Then, the model is calibrated based on the objective functions focusing on the flowrates of upper and lower layers. The salinity and temperature profiles of the Strait are only used for model validation. The results show that the calibrated model outputs of Istanbul Strait are reliable and consistent with the in-situ measurements. The sensitivity analysis reveals that the Spatial Low-Pass Filter Coefficient, Horizontal Eddy Viscosity, Prandtl-Schmidt Number, Slope in log-log Spectrum and Manning Roughness Coefficient are most sensitive parameters affecting flowrate performance of the model. The agreement between observed salinity profiles and simulated model outputs is promising whereas the match between observed and simulated temperature profiles is weak showing that the model can be improved particularly for simulating the mixing layer.

Antimicrobial resistance (AMR) is one of the greatest public health challenges we are currently facing. To develop effective interventions against this, it is essential to understand the processes behind the spread of AMR. These are partly dependent on the dynamics of horizontal transfer of resistance genes between bacteria, which can occur by conjugation (direct contact), transformation (uptake from the environment) or transduction (mediated by bacteriophages). Mathematical modelling is a powerful tool to investigate the dynamics of AMR, however its application to study the horizontal transfer of AMR genes is currently unclear. In this systematic review, we searched for mathematical modelling studies which focused on horizontal transfer of AMR genes. We compared their aims and methods using a list of predetermined criteria, and utilized our results to assess the current state of this research field. Of the 43 studies we identified, most focused on the transfer of single genes by conjugation in Escherichia coli in culture, and its impact on the bacterial evolutionary dynamics. Our findings highlight the existence of an important research gap on the dynamics of transformation and transduction, and the overall public health implications of horizontal transfer of AMR genes. To further develop this field and improve our ability to control AMR, it is essential that we clarify the structural complexity required to study the dynamics of horizontal gene transfer, which will require cooperation between microbiologists and modellers.

The article presents the results of testing the conditions of closing foundry voids during the hot forging operation of an ingot made of zirconium with 1% Nb alloy and use of the physical and numerical modelling, which is a continuation of research presented in a previous thematically related article published in the journal Materials. The study of the impact of forging operation parameters on the rheology zirconium with 1% Nb alloy was carried out on the Gleeble 3800 device. Using the commercial FORGE®NxT 2.1 program, a numerical analysis of the influence of thermo-mechanical parameters of the hot elongation operation in trapezoidal flat and rhombic trapezoidal anvils on the closure offoundry voids was performed. The analysis of the obtained test results was used to formulate recommendations on the technology of hot forging and the geometry of anvils, which ensure the closure foundry voids during the operation of hot forging

The present paper investigates the 'soft' determinants of social environmental sustainability of the country. A three-dimensional research approach, covering the education system and educational culture; socio-economic integration; and the legal system and the importance of public administration and citizenship, was utilized. A cross-sectional survey of 1,021 respondents and a structural equation modelling were selected as main research tools. Lithuania served as an empirical basis for the research. It was revealed that the most important factors in shaping the modernisation of the country through the lens of social environmental sustainability are the participation of citizens in social communities and social activities. Factors that need improvement are public participation and tolerance for the disabled.

Zimbabwe has ambitious and laudable GHG mitigation targets. Compared to a coal based future emissions reductions by 33% per capita by 2030 are targeted, by implementing a set of identified nationally determined contributions (NDCs). If historical climate conditions continue, it can do this at low or negative cost. However, anticipated conditions may not continue, and of the planned emissions reductions in the NDCs, 88% would come from the expansion of hydropower, which is driven by rainfall. If climate change causes the extreme droughts witnessed in recent years to become more frequent, embarking on Zimbabwe’s NDC future (underpinned by its official system development plan) may be expensive and further cripple the economy. Note that the economy is already being strangled by constrained power supplies due to unusually dry conditions in the Zambezi river basin. If the NDC Future is pursued, but the climate becomes drier, proactive efforts might be made to overcome the power shortages. However, this may result in a rapid ramp up of greenhouse gas emissions if the country turns to coal to reinforce its system and increase its resilience against hydropower vulnerability and the costs that would otherwise ensue. If the country were to keep its NDC investments and supplement them with more aggressive deployment of clean adaptation options, strongly positive outcomes appear possible. Specifically, this would require increased deployment of renewable energy technologies, a restructured power market, and deep increases in energy efficiency investments. In so doing, the country would not only exceed its NDC targets, but also reduce costs in a manner that is climate resilient. This would not remove the country's need for hydropower and some level of coal reliance. However, it will introduce requirements to ensure flexibility in both hydropower and coal power production. For hydropower, power stations will need to provide and be recompensed for providing ‘balancing services’, that is, storing water and producing electricity when the wind is not blowing, nor sun shining. In order to ensure continuous output from mines, it may require intelligent stockpiling combined with dynamic forecasting. This would apply not only to production in Zimbabwe, but potentially for neighboring countries. Doing so would allow predictable mining activities, but allow electricity systems to absorb low cost, low carbon hydropower at high rainfall periods. To make the NDCs resilient via clean adaptation, strong institutional restructuring is required. However, internalizing those costs and moving to advanced market structures and business cases may strain the capacity of current institutions.

Heat and power cogeneration plants based on fuel cells are interesting systems for energy- conversion at low environmental impact. Different fuel cells have been proposed, but experimental testing rigs are expensive and the development of commercial systems is time consuming if based on fully experimental activities. Furthermore, tight control of operation of fuel cells is compulsory to avoid damage, which must be based on accurate models, able to predict the cell behaviour and prevent stresses and shut-down. Some selected examples of steady state, dynamic and fluid dynamic modelling of different types of fuel cells are proposed, mainly PEMFC and SOFC type. The general ideas behind the thermodynamic, kinetic and transport description are recalled, with some examples of models derived for single cells, stacks and integrated power co-generation units.

High frequency knowledge of the spatio-temporal distribution of the Downwelling Surface Shortwave Flux (DSSF) and its diffuse fraction (fd) at the surface is nowadays essential for understanding climate processes at the surface-atmosphere interface, plant photosynthesis and carbon cycle, and for the solar energy sector. The EUMETSAT Satellite Application Facility for Land Surface Analysis operationally delivers estimation of the MDSSFTD (Downwelling Surface Short-wave radiation Fluxes – Total and Diffuse fraction) product with an operational status since the year 2019. The method for the retrieval was presented in the companion paper [40]. The part 2 now focuses on the evaluation of the MDSSFTD algorithm and presents the comparison of the corresponding outputs, i.e. total DSSF and diffuse fraction (fd) components, against in-situ measurements acquired at four BSRN stations over a seven-month period. The validation is performed on an instantaneous basis. We show that the satellite estimates of DSSF and fd meet the target requirements defined by the user community for all-sky (clear and cloudy) conditions. For DSSF, the requirements are 20Wm^-2 for DSSF<200Wm^-2, and 10% for DSSF>=200Wm^-2. The MBE and rMBE compared to the ground measurements are 3.618Wm^-2 and 0.252%, respectively. For fd, the requirements are 0.1 for fd<0.5, and 20% for fd>=0.5. The MBE and rMBE compared to the ground measurements are -0.044 and -17.699%, respectively. The study also provides a separate analysis of the product performances for clear sky and cloudy sky conditions. The importance of representing the cloud-aerosol radiative coupling in the MDSSFTD method is discussed. Finally, it is concluded that the quality of the Aerosol Optical Depth (AOD) forecasts currently available is enough accurate to obtain reliable diffuse solar flux estimates. This quality of AOD forecasts was still a limitation a few years ago.

This study presents the computational model to determine the wear behaviour of polymer gears. Using PrePoMax finite element numerical calculation software, a proposed computational model was built to predict wear behaviour based on Archard's wear model. This allows the calculation of the wear depth in each loading cycle with constant mesh updating. The developed computational model has been evaluated on the spur gear pair, where the pinion made of POM has meshed with a support gear made of steel. The computational results that were obtained were compared with the analytical results according to the VDI 2736 guidelines. Based on this comparison, it was concluded that the proposed computational model could be used to simulate the wear behaviour of contacting mechanical elements like gears, bearings, etc. The main advantage of the model, if compared to the standardised procedure according to the VDI 2736 guidelines, is the geometry updating after a chosen number of loading cycles, which enables a more accurate prediction of wear behaviour under rolling/sliding loading conditions.

Buildings have started to play a critical role in the stability and resilience of modern smart grids, leading to a refocusing of large scale energy management strategies from the supply side to the consumer side. When the buildings integrate local renewable energy generation in the form of renewable energy resources they become prosumers and this reflects into additional complexity into the operation of the interconnected complex energy systems. A class of methods of modelling the energy consumption patterns of the building have recently emerged as black-box input-output approaches with the ability to capture underlying consumption trends. These make use and require large quantities of quality data produces by non-deterministic processes underlying the energy consumption. We present an application of a class of neural networks, namely deep learning techniques for time series sequence modelling with the goal of accurate and reliable building energy load forecasting. The Recurrent Neural Network implementation uses Long Short-Term Memory layers in increasing density of nodes to quantify prediction accuracy. The case study is illustrated on four university buildings from temperate climates over one year of operation using a reference benchmarking dataset that allows replicable results. The obtained results are discussed in terms of accuracy metrics and computational and network architecture aspects and are considered suitable for further used in future in situ energy management at the building and neighbourhood levels.

Human behaviour was tipped as the mainstay in the control of further SARS-CoV-2 (COVID-19) spread especially after the lifting of restrictions by many countries. Countries in which restrictions were lifted soon after the first wave, had subsequent waves of the COVID-19 infections and it remains to be seen whether there will be more waves. In this paper, we formulate a deterministic model for COVID-19 incorporating dynamic non-pharmaceutical interventions, dubbed social dynamics. The model steady states are determined and their stability analysed. Numerical simulations are carried out to determine the pack of various parameters that influence the social dynamics. In South Africa, the first wave was the only wave in which the only interventions rested solely on human behavior. The model is thus fitted to COVID-19 data on the first wave in South Africa. The results presented in this paper have implications on the trajectory of the pandemic in the presence of changing social processes.

This study aims to develop an in-situ field repair approach, special for aircraft composite structures, to enhance the interlaminar toughness of plain woven composites (PWCs) by adding multi-walled carbon nanotubes (MWCNTs). MWCNTs are dispersed at each interface between prepreg layers by means of solvent spraying with the density is 1.58 g/m2. And then, the layers are stacked with the predefined sequence and cured at 120℃ and 1 bar pressure using the heat repairing instrument. Moreover, double cantilever beam (DCB) standard test is used to investigate the interlaminar toughening effect due to the MWCNTs. For comparison, original samples are also prepared, the results indicate that the introduction of MWCNTs can favorably enhance the interlaminar toughness of PWCs at field repair approach and the Mode I fracture energy release rate GIC increases by 102.92%. Based on finite element method (FEM) of continuum damage mechanics, the original and MWCNTs toughening specimen under DCB Mode I fracture are modeled and analyzed. The simulation and experiment are in good agreement. Finally, the toughening mechanism of MWCNTs is explored by scanning electron microscope (SEM), it is founded that a large amount of Fiber-matrix (F-M) interface debonding and matrix cracking of mountain shape are the major modes of fracture accompanied with few fiber breakage and matrix peeling off for the MWCNTs toughening specimens.

Offshore grids can have a key role in the transition of the energy system to sustainability. Although they require extensive infrastructure investments, they open up for the exploitation of additional resources and may be important to provide for part of the increasing electricity demand driven by sector coupling. This paper quantifies the socio-economic value of offshore grids and identifies their major drivers, performing energy system optimization in a model application of the Northern-central European energy system and the North Sea offshore grid towards 2050. The increasing wake loss with the size of hub-connected wind farms is integrated in the modelling. We find that without sector coupling no offshore grid may develop, and that the higher the level of sector coupling, the higher the value of offshore grids. Therefore, it can be strongly stated that offshore grid infrastructure development should not be discussed as a separate political topic, but seen in connection to sector coupling.

Gas sensor arrays, also known as electronic noses, leverage a diverse set of materials to identify the components of complex gas mixtures. Metal-organic frameworks (MOFs) have emerged as promising materials for electronic noses due to their high-surface areas and chemical as well as structural tunability. Using our recently reported genetic algorithm design approach, we examined a set of 50 MOFs and searched through the over 1.125x1015 unique array combinations to identify optimal arrays for the detection of CO₂ in air. We found that despite individual MOFs having lower selectivity for O2 or N2 relative to CO₂, intelligently selecting the right combinations of MOFs enabled accurate prediction of the concentrations of all components in the mixture (i.e. CO₂, O₂, N₂). We also analyzed the physical properties of the elements in the arrays to develop an intuition for improving array design. Notably, we find that diversity among the surface areas in the MOFs leads to improved sensing. Consistent with the observation, we found that, as one might expect, the best arrays consistently had more structural diversity than the worst arrays.

Climate and land use changes are two factors affecting the hydrology of watersheds. The greatest effect of climate change is probably the change in the hydrological cycle, thus water availability for human consumption, industry, and power generation. While the change in land use can cause changes in the hydrological components of the basin, such as evapotranspiration, runoff, and groundwater recharge. From these projections, it is necessary to understand the processes involved in climate change and land use and its impact on water systems. In this context, the objective of this study was to simulate climate change scenarios combined with the land use change and to analyze the impacts on the hydrology in the Piracicaba basin. Two periods were selected based on the preliminary result of detection of the abrupt change point of the annual flow series, using Petitt's non-parameter test. The first period selected prior to the occurrence of the point of the change was from 1985 to 2000. The other period after the point of the change was 2001 to 2015. Land use maps of the years 1990 and 2010 were used to represent the two periods. The results showed a good performance of the SWAT model. The NS (Nash-Sutcliffe coefficient) was 0.88 in calibration for both periods. In the validation, the NS was 0.92 and 0.94 for the first and second periods respectively. We then simulate climate and land use changes scenarios and compare them to the current scenario (baseline). The simulation results showed that the hydrological processes in the Piracicaba basin in the period 1985-2015, had more intense responses to land use change than climate.

Road vehicles are a large contributor to Nitrogen Oxides (NOx) pollution. The routine road-side monitoring stations, however, may underrepresent the severity of personal exposure in urban areas, because long-term average readings cannot capture the effects of momentary, high peaks of air pollution. While numerical modelling tools historically have been used to propose an improved distribution of monitoring stations, ultra-high resolution Computational Fluid Dynamics models can further assist the relevant stakeholders in understanding the important details of pollutant dispersion and exposure at local level. This study deploys a 10 cm-resolution CFD model to evaluate actual high peaks of personal exposure to NOx from traffic, by tracking the gases emitted from the tailpipe of moving vehicles being dispersed towards the roadside. The investigation shows that a set of four Euro 5-rated diesel vehicles travelling at constant speed may generate momentary road-side concentrations of NOx as high as 1.25 mg/m3, with 25% expected increase for doubling the number of vehicles and approximately 50% reduction when considering Euro 6-rated vehicles. The paper demonstrates how the numerical tool can be used to identify the impact of measures to reduce personal exposure, such as protective urban furniture, as traffic patterns and environmental conditions change.

Barley straw was used to reinforce PHB in a discontinuous semi-industrial process. Four different fibres were used as reinforcing material : sawdust (SW), defibred (DFBF), delignified (DBF) and bleached (BBF) fibres. Looking at the mechanical properties, onlythe elastic moduli (Et) revealed an improvement. Oppositely, the strengths at break, under both tensile and bending assays, tended to decrease, evidencing a poor affinity between both components. Thanks to the mechani-cal treatment applied on the fibre, DFBF appeared as the most promising filler with the mechani-cal properties of the composites closest to those of neat PHB. DFBF-based composites were then produced by means of a process intensification using a twin-screw extruder, and then moulded into flowerpots. Mechanical results showed almost the same properties between the discontinuous and intensification processes. The suitability of the material to be used on agriculture flowerpots was demonstrated by simulation. . PHB-DFBF composite material can be considered an alterna-tive to replace petrol-based products for applications in agriculture and horticulture.

Precision medicine approaches often relies on complex and integrative analysis of multiple biomarkers from “omics” data to generate insights that can help either diagnostics, prognostics or therapeutical decisions. Such insights are often made using Machine learning (ML) models that make sample classification for a particular phenotype (yes/no). Building such models is a challenge and time-consuming, requiring advanced coding skills and mathematical modelling expertise. Artificial intelligence (AI) is a methodological solution that has the potential to facilitate, optimize and scale model development. In this work, we developed an AI-based, user-friendly and code-free platform (https://digitalphenomics.com) that fully automates the development of predictive models from quantitative “omics” data. Here, we show the application of this tool with the development of cancer survival prognostics models using real-life data from breast, lung and renal cancer transcriptomes. We report and compare their sensitivity, specificity, accuracy and Receiver Operating Characteristic (ROC) curve Area Under the Curve (AUC). Further, we report the associated sets of genes (biomarkers) and their expression pattern that are predictive of cancer survival. Moreover, we made our models available as online tools to generate prognostic predictions based on the gene expression of the biomarkers. In conclusion, we demonstrated that our tool is a robust user-friendly solution to develop bespoke predictive tools from “omics” data which facilitate precision medicine introduction to the point-of-care.

Due to failure of the continuum hypothesis for higher Knudsen numbers, rarefied gases and microflows of gases are particularly difficult to model. Macroscopic transport equations compete with particle methods, such as DSMC to find accurate solutions in the rarefied gas regime. Due to growing interest in micro flow applications, such as micro fuel cells, it is important to model and understand evaporation in this flow regime. Here, evaporation boundary conditions for the R13 equations, which are macroscopic transport equations with applicability in the rarefied gas regime, are derived. The new equations utilize Onsager relations, linear relations between thermodynamic fluxes and forces, with constant coefficients, that need to be determined. For this, the boundary conditions are fitted to DSMC data and compared to other R13 boundary conditions from kinetic theory and Navier-Stokes-Fourier (NSF) solutions for two one-dimensional steady-state problems. Overall, the suggested fittings of the new phenomenological boundary conditions show better agreement to DSMC than the alternative kinetic theory evaporation boundary conditions for R13. Furthermore, the new evaporation boundary conditions for R13 are implemented in a code for the numerical solution of complex, two-dimensional geometries and compared to NSF solutions. Different flow patterns between R13 and NSF for higher Knudsen numbers are observed.

Monitoring complex electro-mechanical processes is not straightforward despite the arsenal of techniques nowadays availanle. This paper presents a method based on Adaptive-Network-based Fuzzy Inference System (ANFIS) to estimate eccentricity of its spinning axis. The method is experimentally tested on an ultra-precision rotating device commonly used for micro-scale turning. The developed model has three inputs, two obtained from a frequency domain analysis of a vibration signal and the third, which is the device rotation frequency. A comparative study demonstrates that an adaptive neural-fuzzy inference system model provides better error-based performance indices for detecting imbalance than a non-linear regression model. This simple, fast, and non-intrusive imbalance detection strategy is proposed to counteract eventual deterioration in the performance of ultra-high precision rotating machines due to vibrations.

Limited accessibility in some parts of Indonesia causes difficulties in logistic distribution, especially for emergency and medical supplies. Emerging drone cargo technology is a potential solution to improve logistic distribution in those areas. However, implementing drone cargo technology involves unknown risks, both in technical and non-technical aspects. Since data on drone operations in Indonesia is limited, a new method is explored to build a Bayesian Network (BN) model for risk analysis of drone crashes in Indonesia’s outermost and underdeveloped areas. The method optimizes the modelling process, in which significant risk factors are selected based on three drone operator companies’ experiences, which include wind speed, rain intensity, and system component failure or malfunction. Real wind speed and rain probability data are then implemented in the model. The operator’s data shows that wind speed contributes to drone crashes, which can be appropriately modelled in the BN model. The model produced a probability of safe operation of 94.1%, comparable to the annual operator’s data. The result shows that most operations are safe, with a minimum case of crashing and no case of harming human life.

Taking a typical forest underlying surface as the research area, this study employed the unmanned aerial vehicle (UAV) photogrammetry to explore more accurate canopy parameters including tree height and canopy radius, which were used to improve the Noah-MP land surface model conducted in Dinghushan Forest Ecosystem Research Station (CN-Din). While the canopy radius was fitted as a Burr distribution, the canopy height of CN-Din forest followed a Weibull distribution. The replacement of the parameters by these observed UAV would result in the Noah-MP model. It was found that the influence on the simulation of the energy fluxes could not be negligible, and the main influence of these canopy parameters was on the latent heat flux which could decrease up to -11% in the midday while increase up to 15% in the nighttime. Additionally, this work indicated that the description of the canopy characteristics for the land surface model should be improved to accurately deliver the heterogeneity for the underlying surface.

The World Health Organization (WHO) documents malaria as one of the leading causes of high morbidity and mortality worldwide. The disease affects millions and kills thousands of people annually. Efforts to reduce the global burden of malaria have prompted WHO to recommend prevention strategies like using anti-malarial drugs. However, these strategies have been ineffective because of anti-malarial drug resistance. The only efficacious malaria treatment is Artemisinin-based Combination Therapy (ACT). However, the extended ACTs clearance times, linked to the emergence of artemisinin monotherapy resistance recorded most recently in Africa and the Great Mekong region, pose a danger to its efficacy. Therefore, better efficacious malaria drugs are required. Since P. falciparum heat shock protein 90 (PfHsp90) is a well-characterized malaria drugs target, this study uses it to discover more efficacious malaria drugs. An in-silico approach was used to discover PfHsp90 inhibitors with pharmacological properties against Plasmodium malaria using molecular dynamics simulation (MDS) and hierarchical virtual screening. Geldanamycin (GDM), a well-known anti-PfHsp90 compound, was used to identify PfHsp90 inhibitors with pharmacological properties against Plasmodium malaria by screening it against the ZINC database via the ZINCPHARMER web server. This virtual screening process resulted in 17 hits. These ZINCPHARMER hits were subjected to drug-likeness and pharmacokinetics properties analysis in the SwissADME web server, and 9 of them satisfied the requirements. The 9 ZINC compounds were docked with PfHsp90 using the PyRx software to understand their interactions. From the molecular docking results, ZINC09060002 (-8.2 kcal/mol), ZINC72133064 (-7.8 kcal/mol), ZINC72163401 (-7.7 kcal/mol), ZINC72358537 (-8.1 kcal/mol), and ZINC72358557 (-7.6 kcal/mol) had better binding affinities to PfHsp90 than GDM (-7.5 kcal/mol). The stability of these molecularly docked protein-inhibitor complexes was assessed through MDS using GROMACS 2022. ZINC72163401, ZINC72358537, and ZINC72358557 formed stable complexes with PfHsp90. The lead compounds were subjected to in vitro validation for their inhibitory capability. They showed promising inhibition of parasite growth with IC50 values ranging between 200 – 400 ng/ml. In this regard, the three PfHsp90 inhibitors can be used as anti-malarial drugs. However, further structural optimization studies and clinical (in vivo) tests are necessary to ascertain the antimalarial activity of these compounds in humans.

Integrated assessment modelling (IAM) has been successfully used in the development of international agreements to reduce transboundary pollution in Europe, based on the GAINS model of IIASA. At a national level in the UK a similar approach has been taken with the UK Integrated Assessment Model, UKIAM, superimposing pollution abatement measures and behavioural change on energy projections designed to meet targets set for reduction of greenhouse gas emissions, and allowing for natural and imported contributions from other countries and shipping. This paper describes how UKIAM has been used in development of proposed targets for reduction of fine particulate PM2.5 in the Environment Act, exploring scenarios encompassing different levels of ambition up to 2050 with associated health and other environmental benefits. There are two PM2.5 targets, an annual mean concentration target setting a maximum concentration to be reached by a future year, and a population exposure reduction target with benefits for health across the whole population. The work goes further, to also demonstrate links to social deprivation. There is a strong connection between climate measures aimed at reducing net GHG emissions to zero by 2050 and future air quality, which may be positive or negative, as illustrated by sectoral studies for road transport where electrification of the fleet needs to match the evolution of energy production, and for domestic heating where use of wood for heating is an air quality issue. UKIAM has been validated against air pollution measurements and other modelling, but there are many uncertainties including future energy projections. New work is beginning to link UKIAM directly with the TIMES model addressing future energy projections, to explore different uptake scenarios for hydrogen production and use with respect to air quality.

The effects of the surface waves generated by the wind have a significant effect on the currents. A wave current coupled model plays an important role in the design of offshore structures. The interaction between fluids such as incompressible ocean waves and current and offshore structures is significant with many real-time applications in offshore engineering. These coupled models can be applied to Offshore Floating Production Operating and offloading (FPSO), Wind or current turbines and offshore pipelines. The complex issues related to the design are analyzed by using Computational Fluid Dynamics, which requires an investigation of the multiphase flow between wave and current and the structure which is considered restrictive due to the computational cost. If viscous effects are neglected then the single-phase flow models have been recommended, where wave-current interaction have been modelled successfully. Models have been developed where velocities and pressure are computed and the results can be verified with the experimental results available in the literature. In this study the existing numerical methods, mesh types are discussed along with their coupling methods. Here single-phase and multiphase models with small and medium movement are reviewed and their applications are highlighted.

The general-purpose Compact Muon Solenoid (CMS) detector at the Large Hadron Collider (LHC) at CERN includes the hadronic calorimeter to register the energies of the charged and neutral hadrons produced in the proton-proton collisions at the LHC at a center of mass energy 13.6 TeV. The calorimeter is located inside the superconducting solenoid of 6 m in diameter and 12.5 m in length creating the central magnetic flux density of 3.8 T. For operating optimally in the high pileup and high radiation environment of the High Luminosity LHC, the existing CMS endcap calorimeters will be replaced with a new high granularity calorimeter (HGCal) comprising of an electromagnetic and a hadronic section in each of the two endcaps. The hadronic section of the HGCAL will include 44 stainless steel absorber plates with a relative permeability value well below 1.05. The volume occupied by 22 plates in each endcap is about 21 m3. The calculation of the axial electromagnetic forces on the absorber plates is a crucial element in designing the mechanical construction of the device. With a three-dimensional computer model of the CMS magnet, the axial forces on each absorber plate are calculated and the dependence of forces on the central magnetic flux density value is presented. The method of calculation and the obtained results are discussed.

The generation of vortices around bridge piers can lead to removal of riverbed materials from around piers, especially during flood events and heavy rainfalls, which can compromise the stability of the bridge and consequently its failure, if not properly detected and mitigated. Bridge failures pose serious threats to the local socio-economic and public safety and can cost lives. As such, real-time monitoring and early warning systems for scour-induced bridge failure can serve as a vital tool to protect the community and civil infrastructure against disastrous events. Vibration-base monitoring of bridge scour is an attractive option due to its low cost and relatively easy installation without the need to block the road and close the bridge to traffic. While limited number of previous studies have shown the capabilities of acceleration-based monitoring techniques in this area of research, they generally lack a rigorous framework for data analysis within and relating those to evaluate scour. This paper is an attempt to provide such framework that would enable a fast and low-cost analysis of vibration data within a physical modelling study on a simplified bridge pier. To achieve this, three experiments were conducted on an ideal single-pier scaled model bridge in a hydraulic flume, where water flows at a velocity near the critical velocity for the sand bed which in turn generates a scour hole around the pier. Then, the vibration data recorded using two mounted wireless accelerometers, were used to conduct an operational modal analysis through which the natural frequencies are extracted. The extracted natural frequencies and measured scour depths are then used to provide a chart that relates these two parameters. The results of this study showed the promising capability of the vibration-based data analysis in finding this relationship, indicating an up to around 30-50% reduction in natural frequencies as a result of around 50% scour ratio (ratio of maximum scour depth to buried depth), and beyond 50% scour ratio the natural frequencies remain constant. While the data presented in this paper are preliminary, they clearly show a promising potential for application in real-time monitoring of bridge stability under the effect of local scour and further works are underway to enrich the experimental data and empower the proposed methodologies at the laboratory scale.

The flow stress of face-centered cubic (FCC) metals exhibits a rapid increase near a strain rate of 104 s-1 under fixed strain conditions. However, many existing constitutive models either fail to capture the mechanical characteristics of this plastic deformation or use piecewise strain rate hardening models to describe this phenomenon. Unfortunately, the piecewise models may suffer from issues such as discontinuity of physical quantities and difficulties in determining segment markers, and struggling to reflect the underlying physical mechanisms that give rise to this mutation phenomenon. In light of this, this paper proposes that the abrupt change in flow stress sensitivity to strain rate in FCC metals can be attributed to microstructural evolution characteristics. To address this, a continuous semi-empirical physical constitutive model for FCC metals is established based on the microstructural size evolution proposed by Molinari-Ravichandran and the dislocation motion slip mechanism. This model effectively describes the mutation behavior of strain rate sensitivity under fixed strain, particularly evident in the annealed OFHC. The predicted results of the model across a wide range of strain rates (10-4 − 106 s-1) and temperatures (77 − 1096 K) demonstrate relative errors generally within ±10% of the experimental values. Furthermore, the model is compared to five other models, including Mechanical Threshold Stress (MTS), Nemat-Nasser-Li (NNL), Preston-Tonks-Wallace (PTW), Johnson-Cook (JC), and Molinari-Ravichandran (MR) models. A comprehensive illustration of errors reveals that the proposed model outperforms the other five models in describing the plastic deformation behavior of OFHC. The error results offer valuable insights for selecting appropriate models for engineering applications and provide significant contributions to the field.

Superconducting YBa2Cu3Oy (YBCO) foams were prepared using commercial open-cell, polyurethane foams as starting material to form ceramic Y2BaCuO5 (Y-211) foams which are then converted into superconducting YBCO by using the infiltration growth process. For modelling the superconducting and mechanical properties of the foam samples, a Kelvin-type cell may be employed as a first approach like done in the literature for pure polyurethane foams. However, for a refined model of a superconducting foam sample, the real sample structure must be considered. Thus, a proper description of the specific microstructure of the superconducting YBCO foams is required. A variety of parameters including the cell size and shape, the window size and shape, the length and shape of the foam struts or ligaments and the respective angles of intersection are used to describe the real foam structure. To obtain a set of reliable data, YBCO foam samples were investigated using optical microscopy, SEM and electron backscatter diffraction (EBSD). The detailed investigation of the foam microstructure reveals not only the differences to the polymeric foams used as base material, but also gives insight to details of the infiltration growth process via the increased surface amount in a foam sample.

The exposure of Mediterranean forests to large wildfires requires mechanisms to prevent and mitigate their negative effects on the territory and ecosystems. Fuel models synthesize the complexity and heterogeneity of forest fuels and allow understanding and modelling of fire behavior. However, it is sometimes challenging to define the fuel type in a structurally heterogeneous forest stand due to the mixture of characteristics from different types and limitations of qualitative field observation and passive and active airborne remote sensing. This can impact the performance of classification models that rely on in situ identification of fuel type as ground-truth, which can lead to a mistaken prediction of fuel types over larger areas in fire prediction models. In this study, a handheld mobile laser scanner (HMLS) system were used to assess its capability to define Prometheus fuel types in 43 forest plots in Aragón (NE Spain). The HMLS system captured the vertical and horizontal distribution of fuel at extremely high resolution to derive high-density three-dimensional point clouds (average: 63,148 points/m2) which were discretized into voxels of 0.05 m3. The total number of voxels in each 5 cm height stratum was calculated to quantify the fuel volume in each stratum, providing the vertical distribution of fuels (m3/m2) for each plot at centimetric scale. Additionally, fuel volume was computed for each Prometheus height stratum (0.60, 2, and 4 m) for each plot. The Prometheus fuel types were satisfactory identified for each plot, which was compared with the fuel type estimated in the field. This led to the modification of the ground-truth in 10 out of the 43 plots, with estimation errors between types 2–3, 5–6, and 6–7. These results demonstrate the ability of HMLS systems to capture fuel heterogeneity at centimetric scales for the definition of fuel types in Mediterranean forests, making them powerful tools for fuel mapping and fire modelling, and ultimately for improving wildfire prevention and forest management.

Biomass as a whole offers a more diverse potential for valorisation than any other renew-able energy source. As one of the stages in the separation of bio-oil involves the liquid mixture of acetol and acetic acid, and as both components are particularly well suited for valorisation, a hybrid method has been developed for their separation with a high purity level through an approach combining liquid-liquid extraction and rectification. In order to design and simulate the flowsheet, the ChemCAD 7.0 simulation software has been used. Sensitive analyses have been carried out to investigate the influence of the different pa-rameters in the rectification columns such as the reflux ratio, the feed stage location, and the vapour/bottom molar flow ratio. The effect of different extractants and of their excess on the separation process as well as the possibility of regenerating the extractant has also been studied. Tri-n-octylamine has accordingly been selected as a separating agent which has been fully recycled. The end result for separating an initial 48/52 wt% ace-tol/acetic-acid liquid mixture has been acetol with a purity of 99.4 wt% and acetic acid with a purity of 100 wt%.

The persistence of geographic inequities in vaccination coverage often evidences the presence of zero-dose and missed communities and vulnerabilities to vaccine-preventable diseases. These inequities were exacerbated in many places during the COVID-19 pandemic, due to severe disruptions to vaccination services. Understanding changes in zero-dose prevalence and associated risk factors in the context of the COVID-19 pandemic is, therefore, critical to designing effective strategies to reach vulnerable populations. Using data from nationally representative household surveys conducted before the COVID-19 pandemic in 2018 and during the pandemic in 2021 in Nigeria, we fitted Bayesian geostatistical models to map the distribution of three vaccination coverage indicators: receipt of DTP1, MCV1 and any of the four basic vaccines (BCG, OPV0, DTP1 and MCV1), and corresponding zero-dose estimates independently at 1x1 km resolution and the district level during both time periods. We also explored changes in the factors associated with non-vaccination at the national and regional levels using multilevel logistic regression models. Our results revealed no increases in zero-dose prevalence due to the pandemic at the national level, although considerable increases were observed in a few districts. We found substantial subnational heterogeneities in vaccination coverage and zero-dose prevalence both before and during the pandemic, showing broadly similar patterns in both time periods. Areas with relatively higher zero-dose prevalence occurred mostly in the north and a few places in the south in both time periods. We also found consistent areas of low coverage and high zero-dose prevalence using all three zero-dose indicators, revealing areas in greatest need. At the national level, risk factors related to socioeconomic/ demographic status (e.g., maternal education), maternal access to and utilization of health services and remoteness were strongly associated with the odds of zero dose in both time periods, while those related to communication were mostly relevant before the pandemic. These associations were also supported at the regional level, but we additionally identified risk factors specific to zero dose in each region; for example, communication and cross-border migration in the northwest. Our findings can help guide tailored strategies to reduce zero-dose prevalence and boost coverage levels in Nigeria.

Human African Trypanosomiasis (HAT) commonly known as sleeping sickness, is a neglected tropical vector borne disease caused by trypanosome protozoa. It is transmitted by bites of infected tsetse fly. In this paper we first present the vector-host model which describes the general transmission dynamics of HAT. In the tsetse fly population, the HAT is modelled by three compartments while in the human population, the HAT is modelled by four compartments. The next generation matrix approach is used to derive the basic reproduction number, R₀, and also it is proved that if R₀ ≤ 1 the disease free equilibrium is globally asymptotically stable, which means the disease dies out. The disease persist in the population if the value of R₀ > 1. Furthermore, the optimal control model is determined by using the Pontryagin’s maximum principle with control measures such as education, treatment and insecticides used to optimize the objective function. The model simulations confirm that the use of the three control measures are very efficient and effective to eliminate HAT in Africa.

The emerging industry of offshore wind turbines mounted on floating bases has garnered significant attention from both academia and industry. The desire to understand the complex physics of these floating structures has led to the development of numerical and physical modelling techniques. While physical testing has traditionally been employed, there is a growing focus on cost-effective and accurate high-fidelity numerical modelling as a potential alternative or supplement. However, commonly used numerical engineering tools in the offshore industry are considered mid- to low-fidelity and may lack the desired precision for floating offshore wind turbines (FOWTs). Given the complexity of these simulation codes, it is crucial to validate their accuracy. To address this, the International Energy Agency (IEA) Wind Technology Collaboration Programme initiated various research endeavors, including the Offshore Code Comparison Collaboration (OC3), Offshore Code Comparison Collaboration Continuation (OC4), Offshore Code Comparison Collaboration Continuation with Correlation (OC5), and the recent Offshore Code Comparison Collaboration Continued with Correlation and Uncertainty (OC6) projects. This study offers a comprehensive survey of the simulation tools available for FOWTs which were part of OC projects, focusing particularly on horizontal axis wind turbines (HAWTs) and highlighting their capabilities and fundamental theories.

The active debate about the processes governing the organic-rich sediment deposition generally involves the relative roles of elevated primary productivity and enhanced preservation related to anoxia. However, other less spotlighted factors could have a strong impact on such deposits: e.g. residence time into the water column (bathymetry), sedimentation rate, transport behavior of organo-mineral floccules on the sea floor. They are all strongly interrelated and may be obscured in the current conceptual models inspired from most representative modern analogues (i.e. upwelling zones and stratified basins). To improve our comprehension of organic matter distribution and heterogeneities, we conducted a sensitivity analysis on the processes involved in organic matter production and preservation which have been simulated within a 3D stratigraphic forward model. The Lower-Middle Toarcian of the Paris Basin was chosen as a case study as it represents one of the best documented example of marine organic matter accumulation. The relative influence of the critical parameters (bathymetry, diffusive transport, oxygen mixing rate and primary production) on the output parameters (Total Organic Carbon, and oxygen level), determined performing a Global Sensitivity Analysis, shows that, in the context of a shallow epicontinental basin, a moderate primary productivity (> 175 gC.m^-².yr^-1) can led to local anoxia and organic matter accumulation. We argue that, regarding all the processes involved, the presence and distribution of organic-rich intervals is linked as a first-order parameter to the morphology of the basin (e.g. ramp slope, bottom topography). These interpretations are supported by very specific ranges of critical parameters which allowed to obtain output parameter values in accordance with the data. This quantitative approach and its conclusions open new perspectives about the understanding of global distribution and preservation of organic-rich sediments.

This study focuses on the aerodynamic optimization of the re-entry capsule (REC) Orion Crew Exploration Vehicle (CEV) module, evaluating its performance using computational fluid dynamics (CFD). Three different models, namely Baseline, 2-Duct, and 4-Duct, are investigated under a wide range of flow speeds, from supersonic (Ma=1.6) to hypersonic (Ma=6) regimes. Thermofluids aspects, drag coefficient, surface heat flux, and the effectiveness of the modified geometry are assessed using aerodynamic and temperature-based models. The results show that the introduction of ducts in the 2-Duct and 4-Duct models leads to an average decrease in the drag coefficient of approximately 2.1% and 2.9%, respectively, compared to the baseline model, across all Mach numbers. The maximum reduction in drag coefficient is 3.55%, observed at Ma=1.4 using the 4-Duct capsule. However, it is found that the addition of extra ducts to the model increases the maximum heat transfer rate. Specifically, the heat flux is increased by up to 69% for the 4-Duct model at Ma=6, compared to the baseline model. On average, the heat flux is increased by approximately 28.6% for all conditions. The findings indicate that the introduction of ducts in the REC model improves its aerothermodynamic performance by reducing drag but also increases the heat transfer rate on the surface.

Schistosomiasis is a parasitic disease acquired through contact with contaminated freshwater. The definitive hosts are terrestrial mammals, including humans, with some Schistosoma species crossing the animal-human boundary through zoonotic transmission. An estimated 12 million people live at risk of zoonotic schistosomiasis caused by Schistosoma japonicum and Schistosoma mekongi, largely in the World Health Organization’s Western Pacific Region and in Indonesia. Mathematical models have played a vital role in our understanding of the biology, transmission, and impact of intervention strategies, however, these have mostly focused on non-zoonotic Schistosoma species. Whilst these non-zoonotic-based models capture some aspects of zoonotic schistosomiasis transmission dynamics, the commonly-used frameworks are yet to adequately capture the complex epi-ecology of multi-host zoonotic transmission. However, overcoming these knowledge gaps goes beyond transmission dynamics modelling. To improve model utility and enhance zoonotic schistosomiasis control programmes, we highlight three pillars that we believe are vital to sustainable interventions at the implementation (community) and policy-level, and discuss the pillars in the context of a One-Health approach, recognising the interconnection between humans, animals and their shared environment. These pillars are: (1) human and animal epi-ecological understanding; (2) economic considerations (such as treatment costs and animal losses); and (3) sociological understanding, including inter- and intra-human and animal interactions. These pillars must be built on a strong foundation of trust, support and commitment of stakeholders and involved institutions.

There is increasing interdisciplinary interest in phytoplankton community dynamics as the growing environmental problems of water quality (particularly eutrophication) and climate change demand attention. This has led to a pressing need for improved biophysical and causal understanding of Phytoplankton Functional Type (PFT) optical signals, in order that satellite radiometry may be used to detect ecologically relevant phytoplankton assemblage changes. This understanding can best be achieved with biophysically and biogeochemically consistent phytoplankton Inherent Optical Property (IOP) models, as it is only via modelling that phytoplankton assemblage characteristics can be examined systematically in relation to the bulk optical waterleaving signal. The Equivalent Algal Populations (EAP) model is used here to investigate the source and magnitude of size- and pigment- driven PFT signals in the water-leaving reflectance, as well as the potential to detect these using satellite radiometry. This model places emphasis on explicit biophysical modelling of the phytoplankton population as a holistic determinant of IOPs, and a distinctive attribute is its comprehensive handling of the spectral and angular character of phytoplankton scattering. Selected case studies and sensitivity analyses reveal that phytoplankton spectral scattering is the primary driver of the PFT-related signal. Key findings are that the backscattering-driven signal in the 520 to 600 nm region is the critical PFT identifier at marginal biomass, and that while PFT information does appear at blue and red wavelengths, it is compromised by biomass/gelbstoff ambiguity in the blue and low signal in the red, due primarily to absorption by water. These findings are hoped to provide considerable insight into the next generation of PFT algorithms.

This research raises questions about the possibilities and options of using BIM methodology for wood design and construction associated with software for structure modeling along the asset's cycle life. Likewise, several academic and research initiatives are reviewed. In this sense, this paper aims to establish an appropriate link between two agendas that the architecture, engineering, and construction (AEC) industry, academia, and governments normally handle separately. By conducting several literature reviews (book, journals, and congresses) and extensive software tests (BIM software: Revit, Archicad, Tekla, and Wood plug-ins: AGACAD, Archiframe, Timber Framing 2015, WoodStud Frame, etc.), the state-of-the-art was assessed in both fields, several cases linking BIM and wood are shown in detail and discussed, various theoretical samples are modelled and shown, and the advantages and disadvantages of each technique and stage are explained. On the other hand, although wood construction has been the most common for hundreds of years, this is not the case of BIM Modeling software developments associated with this materiality. Furthermore, since the appearance of materials such as steel and reinforced concrete, all software developments have focused on these materials, leaving aside the possibility of developing applications for use in wood projects. According to previously discussed, it can be concluded that BIM for Wood has been used more frequently in academia and that both fields have several common processes and, in many cases, only a few BIM-wood tools have been used. Thus, disregarding the high potential and high level of benefits that results with the application of these methodologies for the complete building life cycle (design, construction, and operation).

The way Norway is spearheading electrification in the transport sector is of global interest, and details of its policies and emission impacts represent a reference. We used the NERVE model, a bottom-up high-resolution traffic emission model, to calculate all exhaust emissions in Norway (2009-2020). This allows us to evaluate the co-benefit of policies to target climate change mitigation and air quality. We have analyzed local municipal data with regards to traffic growth, road network influences, vehicle composition, emissions and energy consumption. Light vehicle CO2 emissions per kilometre have been reduced by 22% since 2009, mainly driven by an increaseing bio-fuel mixing and BEV share. BEVs are mostly located in and around the main cities, areas with young vehicle fleets, and strong local incentives. Beneficiaries of all BEVs incentives have been a subset of the population with strong economic indicators. The incentivized growth in the share of diesel-fuelled passenger vehicle has been turned, and together with Euro6 emission standards, light vehicle NOx emissions have been halved since peaking in 2014. BEV represent an investment in emission reductions in years to come and current sales set up for an accelerated decline in emissions despite growth in traffic.

Dampers provide safety by control of unwanted motion, due to conversion of mechanical work into another form of energy (e.g., heat). State of the art materials are elastomers including thermoplastic-elastomers. For polymer-appropriate replacement of multi-component shock absorbers comprising mounts, rods, hydraulic fluids, pneumatic devices, or electro-magnetic devices, among others, deep insights of the dynamic thermo-mechanical characteristics of damper materials have to be gained. The ultimate objective is to reduce complexity by utilizing inherent material damping rather than structural (multi-component) damping properties. The objective of this work was to compare the damping behavior of different elastomeric materials including thermoplastic poly(urethane) (TPU), and silicone rubber blends (mixtures of different poly(dimethylsiloxane) (PDMS)). Therefore, the materials were hyper- and viscoelastic characterized, a finite element calculation of a ball-drop test was performed, and for validation the rebound resilience was measured experimentally. In an attempt, the coil-over shock absorber of a model car was replaced by a damper made of the examined and modeled materials. The results revealed that the material parameter determination methodology is reliable, and the data applied for simulation lead to realistic predictions. Interestingly, the rebound resilience of the mixture of soft and hard PDMS (50:50)w% is the highest and the lowest values were measured for TPU.

In this study, the generality and prediction accuracy of a generalised series model for large eddy simulation of premixed and non-premixed turbulent combustion is explored. The model is based on Taylor series expansion of the chemical source term in scalar space and implemented into OpenFOAM. The mathematical model does not depend on the combustion regimes, and has the correct limiting behaviour. The numerical error sources are outlined and analysed. The model is first applied to a piloted methane/air non-premixed jet flame (Sandia Flame D). The statistical (time-averaged and RMS) results agree well with experimental measurements, particularly with regard to the mixture fraction, velocity, temperature, and concentrations of major species CH4, CO2, H2O, and O2. The concentrations of intermediates CO and H2 are over-predicted, due to the limitations of the reduced reaction mechanism employed. Then, a Bunsen piloted flame is simulated. Most of the statistical properties of both reactive species and progress variable are well reproduced. The only major discrepancy evident is in the temperature, which is attributed to the experimental uncertainties of temperature fields in the pilot stream. These findings have demonstrated the model`s generality for both premixed and non-premixed combustion simulation, as well as the accuracy of prediction of reactive species distribution.

The disastrous 2017 fire season in Portugal lead to widespread recognition of the need for a paradigm shift in forest and fire management. We focused our study on Alvares, a parish in central Portugal which had 60% of its area burned in 2017, with a large record of historical. We evaluated how different fuel treatment strategies can reduce wildfire hazard in Alvares, through i) a fuel break network with different priorities and ii) random fuel treatments resulting from stand-level management intensification. To assess this, we developed a stochastic fire simulation system (FUNC-SIM) that integrates uncertainties in fuel distribution over the landscape. If the landscape remains unchanged, Alvares will have large burn probabilities in the north, northeast, and center-east areas of the parish that are very often associated with high fire line intensities. The different fuel treatment scenarios decreased burned area between 12.1-31.2%, resulting from 1%-4.6% increases in annual treatment area, and reduced 10%-40% the likelihood of wildfires larger than 5000 ha. On average, simulated burned area decreased 0.22% per each ha treated, and effectiveness decreased with increasing area treated. Overall, both fuel treatment strategies effectively reduced wildfire hazard and should be part of a larger, holistic and integrated plan to reduce the vulnerability of the Alvares parish to wildfires.

The outbreak across the globe due to coronavirus disease 2019 (COVID-19) has spread abruptly by infected humans worldwide. The continuous efforts by scientists is on way to understand how pandemic of COVID-19 resembles and differs from serve acute respiratory syndrome coronavirus (SARS-CoV) at transcriptomic and genomic level. The SARS-CoV and COVID-19 exploits the angiotensin converting enzyme 2 (ACE2) receptor to gain entry inside the cells.We analyzed the entry COVID-19 into host cell due to receptor binding domain (RBD) of spike glycoprotein. The proposed simulation data shows similar ternary structures from two viruses shares approximately 80 percent identity in amino acid sequences. Our molecular modeling investigation signifies that angiotensin converting enzyme 2 (ACE2) has stronger interaction with COVID -19 RBD. The Amino acid phenylaniline F486 LOOP plays vital role due to its penetration into hydrophobic pocket in ACE2.The said investigation of S-Glycoprotein RBD of COVID-19 or SARS-CoV-2 via ACE2 provides post genome analysis of protein-protein interaction for rapid assessing transmission of infected patients by deadly CoVID-19. The scientific data extracted implies early guidance to control and viral prevention of CoVID-19.

Process simulation represents an important tool for plant design and optimisation, either applied to well established or to newly developed processes. Suitable thermodynamic packages should be selected in order to properly describe the behaviour of reactors and unit operations and to precisely define phase equilibria. Moreover, a detailed and representative kinetic scheme should be available to predict correctly the dependence of the process on its main variables. This review points out some models and methods for kinetic analysis specifically applied to the simulation of catalytic processes, as a basis for process design and optimisation. Attention is paid also to microkinetic modelling and to the methods based on first principles, to elucidate mechanisms and calculate thermodynamic and kinetic parameters. Different case histories support the discussion. At first, we have selected two basic examples from the industrial chemistry practice, e.g. ammonia and methanol synthesis, which may be described through a relatively simple reaction pathway. Then, a more complex reaction network is deeply discussed to define the conversion of bioethanol into syngas/hydrogen or into building blocks, such as ethylene.

The presented work is aimed at studying the gas transport characteristics of polymeric hollow-fibre gas separation membranes. Such materials as: polysulfone (PSF), polyphenylene oxide (PFO), polyetherimide (PEI), polyetherimide with polyimide (PEI+PI) were studied on the example of air mixture separation. The values of the permeances of pure gases O2 and N2 and the mixed permeances of oxygen and nitrogen during air separation were obtained. Mathematical models of the gas separation process built on the basis of these values show significant discrepancies. To obtain a gas mixture with 95 mol.% nitrogen from air, taking into account the mixture permeance, 15.8% more PSF membrane area is required than taking into account the permeance of pure gases. For a PPO membrane this value is 13.9%, for PEI 19.8% less area is required, and for PEI+PI 15.9% less. In the design of industrial or semi-industrial membrane installations, such discrepancies can lead to significant errors, including technical and economic ones.

Capsizing accidents are regarded as marine accidents with a high rate of casualties per accident. Approximately 89% of all such accidents occur in small ships (vessels with gross tonnage less than 10 tons). Stability calculations are critical for assessing the risk of capsizing incidents and evaluating a ship's seaworthiness. Despite the high frequency of capsizing accidents involving small ships, they are generally exempt from adhering to stability regulations, thus remaining systemically exposed to the risk of capsizing. Moreover, the absence of essential design documents complicates direct ship stability calculations. This study utilizes hull form feature data—obtained from the general arrangement of small ships—as input for a deep learning model. The model is structured as a multilayer neural network and aims to infer hydrostatic curves, which is required data for stability calculations.

Parametric form findings of free-form space structures and qualitative assessment of their aesthetics are among the concerns of architects. This study aims to evaluate the aesthetic aspect of these structures using ML algorithms based on the expert's experiences. First, various datasets of forms were produced using a parametric algorithm of free-form space structures written in Grasshopper. Then, three multilayer perceptron ANN models were adjusted in their most optimal modes using the results of the preference test based on the aesthetic criteria including simplicity, complexity, and practicality. The results indicate that the ANN models can quantitatively evaluate the aesthetic value of free-form space structures.

It was recently demonstrated that a co-planar capacitive sensor could be applied to the evaluation of materials without the disadvantages associated with the other techniques. This technique effectively detects changes in the dielectric properties of the materials due to, for instance, imperfections or variations in the internal structure, by moving a set of simple electrodes on the surface of the specimen. An AC voltage is applied to one or more electrodes and signals are detected by others. This is a promising inspection method for imaging the interior structure of the numerous materials, without the necessity to be in contact with the surface of the sample. In this paper, Finite Element (FE) modelling was employed to simulate the electric field distribution from a co-planar capacitive sensor and the way it interacts with a non-conducting sample. Physical experiments with a prototype capacitive sensor were also performed on a Plexiglas sample with sub-surface defects, to assess the imaging performance of the sensor. A good qualitative agreement was observed between the numerical simulation and experimental result.

Accurate and efficient battery modeling is essential to maximize the performance of isolated energy systems and to extend battery lifetime. This paper proposes a battery model that represents the charging and discharging process of a lead-acid battery bank. This model is validated over real measures taken from a battery bank installed in a research center placed at “El Chocó”, Colombia. In order to fit the model, three optimization algorithms (Particle Swarm Optimization, Cuckoo Search, and Particle Swarm Optimization+Perturbation) are implemented and compared, being the last one a new proposal. This research shows that the model with the proposed algorithm is able to estimate and manage the real battery characteristics as SOC and charging/discharging voltage. The comparison between simulations and real measures shows that the model is able to absorb reading problems, signal delays, and scaling errors. The approach we present can be implemented in other types of batteries especially those used in stand-alone systems.

The Hollow fiber membrane contactor (HFMC) is an intensification process that combines membrane and absorption technologies, being a technology in expansion, so the dynamics of this process is crucial for an increase in industrial scale-up. In this manuscript a rigorous dynamic model of an HFMC is developed and simulated in Python software for the absorption of post-combustion CO2 using a monoethanolamine (MEA) solution, which was validated using available data in literature in steady state. Dynamic simulations were performed to analyze the model's capability to predict the effect of disturbances on the responses of CO2 capture ratio and loading. Four distinct experiments were conducted by step changes and pulse disturbances at the following variables: gas and liquid volumetric flow rates, CO2 composition in flue gases, and CO2 lean load. The gas phase showed a faster response compared to the liquid. The CO2 capture ratio and rich loading presented opposite responses when disturbing both liquid flows, and for the composition and lean loading variations, the capture ratio presented an inverse response characteristic, while the loading showed a delayed response. As the model proved to be capable of returning to the reference state, it can potentially be used for control studies purposes.

Solid oxide cells are capable of efficiently converting various chemical energy carriers to electricity and vice versa. The urgent challenge nowadays is the faster degradation rate compared with other fuel cell/electrolyzer technologies. To understand the degradation mechanisms, simulation of a solid oxide cell is helpful. Since most previous research developed models using commercial software, such as COMSOL and ANSYS Fluent, a gap for knowledge transfer is being gradually formed between academia and industry due to licensing issues. This paper introduces a multiphysics model, developed by a computational code, openFuelCell2. The code is implemented with an open-source library, OpenFOAM. It accounts for momentum transfer, mass transfer, electrochemical reactions and metal interconnect oxidation. The model can precisely predict I-V curves under different temperatures, fuel humidity and operation modes. Comparison between OpenFOAM and COMSOL simulations shows good agreement. The metal interconnect oxidation is modelled, which can predict the thickness of the oxide scale under different protective coatings. Simulations are conducted by assuming an ultra-thin film resistance on the rib surface. It is revealed that coatings fabricated by atmospheric plasma spraying can efficiently prevent metal interconnect oxidation, with a contribution of only 0.53 \% to the total degradation rate.

Sorption of pure CO2 and CH4 and CO2/CH4 binary gas mixtures in amorphous glassy Poly(2,6-dimethyl-1,4-phenylene) oxide (PPO) at 35°C up to 1000 Torr is investigated. Sorption experiments were carried out using an approach that combines barometry with FTIR spectroscopy in the transmission mode to quantify the sorption of pure and mixed gases in polymers. The pressure range is chosen to prevent any variation of the glassy polymer density. The solubility within the polymer of the CO2 present in the gaseous binary mixtures is practically coincident with the solubility of pure gaseous CO2, up to a total pressure of the gaseous mixtures equal to 1000 Torr and for CO2 mole fraction of ~0.5 mol mol-1 and ~0.3 mol mol-1. The Non-Equilibrium Thermodynamics for Glassy Polymers (NET-GP) modelling approach has been applied to the Non-Random Hydrogen Bonding (NRHB) lattice fluid model to fit the solubility data of pure gases. We have assumed here that no specific interactions are occurring between the matrix and the absorbed gas. The same thermodynamic approach has been then used to predict the solubility of CO2/CH4 mixed gases in PPO resulting in a deviation lower than 9.5% from the experimental results for CO2 solubility.

The design of processing routes involving the presence of the liquid phase is mainly associated with the knowledge of its surface and transport properties. Despite this need, due to experimental difficulties related to high temperature measurements of metallic melts, for many alloy systems neither thermodynamic nor thermophysical properties data are available. A good example lacking these datasets represents the Ir-Si system, although over the last fifty years, the structures and properties of its solid phases have been widely investigated. To compensate the missing data, the Gibbs free energy of mixing of the Ir-Si liquid phase was calculated combining the model predicted values for the enthalpy and entropy of mixing using Miedema’s model and Free Volume Theory, respectively. Subsequently, in the framework of statistical mechanics and thermodynamics, the surface properties were calculated using the Quasi Chemical Approximation (QCA) for the regular solution, while to obtain the viscosity, the Moelwyn-Hughes (MH) and Terzieff models were applied. Subsequently, the predicted values of the abovementioned thermophysical properties were used to model the non-reactive infiltration isotherm of Ir-Si (eutectic) / SiC system.

The process of viral integration into the host genome is an essential step of the HIV-1 life cycle. The viral Integrase (IN) enzyme catalyses integration. IN is an ideal therapeutic enzyme targeted by several drugs; raltegravir (RAL), elvitegravir (EVG), dolutegravir (DTG) and bictegravir (BIC) having been approved by the USA Food and Drug Administration (FDA). Due to high HIV-1 diversity, it is not well understood how specific naturally occurring polymorphisms (NOPs) in IN may affect the structure/function and binding affinity of Integrase Strand Transfer Inhibitors (INSTIs). In this study, we applied computational methods of molecular modelling and docking to analyse the effect of NOPs on the full-length IN structure and INSTI binding. We identified 16 NOPs within the Cameroonian derived CRF02_AG IN sequences and further identified 17 NOPs within HIV-1C South African sequences. The NOPs in the IN structures did not show any effect on INSTI binding. INSTIs displayed similar binding affinities to each IN structure. All INSTIs are clinically effective against diverse HIV-1 strains from INSTI treatment naïve populations. This study supports the use of second-generation INSTI DTG as part of first-line combination antiretroviral therapy (cART) regimens, due to DTG possessing a stronger genetic barrier to the emergence of drug resistance.

There is a range of local weather and climate-related factors that contribute to the degradation of cultural heritage buildings, structures and sites over time. Some of these factors are influenced by changes in climate and some of these changes manifest themselves though a speeding up of the rate of degradation. It is the intention of this paper to review this situation with special reference to the Nordic Countries, where typical trends resulting from climate change are shorter winters and increased precipitation all year round. An attempt is made to initially draw up a classification of materials and structures relevant to cultural heritage that are affected, with a proposed numeric scale for the urgency to act. The intention is to provide information on where best to concentrate cultural heritage site preservation resources in the future.

A simple underwater noise model suitable for use with explosive severance of well conductors and piles during the decommissioning of oil and gas subsea structures is introduced and evaluated against data from five projects in the US. This study focuses on a novel model for the determination of sound exposure levels. The model has been developed to enable determination of impact areas for marine mammals and fish. Simulated received underwater sound exposure levels were significantly correlated with measurements for all scenarios. The maximum total error achieved between simulations and measurements was 2.6%, suggesting that predictions are accurate to within 3% of the average measurement. A low relative bias was observed in the simulations when compared to measured values, suggesting only a small systematic underestimate (≤ 0.5% of average measurement) for most severance operations and a small overestimate (0.14%) for open water blasts.

The historic western edge of bison (Bison bison) range and the ecological processes that caused its formation are frequently debated with important implications for bison restoration across North America. We test the hypothesis that a combination of bottom-up habitat suitability and top-down harvest pressure from humans were important processes in forming the western edge of bison distribution. Using 9,384 historical journal observations from 1691 – 1928, we employ MaxEnt ecological niche modelling to identify suitable bison habitat across the Western Cordillera from bottom-up climatic, land cover, and topographic factors. We then use mixed-effect logistic regression to test if bison occurrence in journal records can be in part explained by the abundance of Indigenous humans, wolves, or grizzly bears, in addition to MaxEnt-derived habitat suitability. We find support for our hypothesis because of the limited suitable habitat in the Rocky Mountains that likely prevented westward bison dispersal from core habitat, and there was a negative relationship between bison occurrence and human harvest pressure. On this basis, we propose that intensive human harvest from large populations in the Western Cordillera, subsidized by other wildlife, salmon, and vegetation resources, is an underappreciated socioecological process that needs to be restored alongside bison populations. Co-managing bison with Indigenous people will also mitigate the adverse effects of overabundant bison and maximize the ecological and cultural benefits of bison restoration.

UAV has become powerful devices for both practitioners and researchers. In recent years, there has been a substantial growth in the usage of UAV for a wide range of applications in research and engineering. UAV are mostly utilized for image capturing techniques due to their time savings, low cost, minimum field work, and high precision. The purpose of this study is to generate an accurate and reliable 3D modelling process using UAVs photogrammetric technology; hence this study allows the techniques to evaluate the practicability of modelling and mapping inaccessible tunnels using images recorded by UAVs and photogrammetry. As a result, the approach was always employed to depict the true state of the place. This research incorporates three experiments. The first experiment is to build a 3D model using only one-directional light source and evaluate the accuracy of 3D photogrammetric model and conducted at the concrete tunnel. The second one is to build a 3D model of underground sewer tunnel using different light sources one-directional and omni-directional. The last experiment was to build 3D model using an UAV system which is developed based on first and second experiment’s result, evaluate an accuracy of 3D photogrammetric model and conducted at the tunnel named in the research as a “pedestrian tunnel. There is certain limitation in this study such as Adding a payload to a drone changed its weight distribution, which affected its stability. If the payload was not properly balanced, it caused the drone to fly unevenly, making it more difficult to control.

Estimation of the potential consequences from events occurring downstream of a dam are part of the risk assessment needed during the installation phase of a new dam. In case of specific Natural or Man Made ongoing or prospected events, it may be also important to carry out fast computations that can provide information on the areas at risk either because the original design analyses are not available or because the parameters needed are different. This study is aimed to develop a procedure that strongly facilitates the preparation of the input deck and the derivation of the output quantities to allow a fast analysis of a dam break event using a shallow water model, NAMI DANCE, as the analysis tool.

In this work a new hydroelectric basin modelling approach is described and applied to the Pontecosi basin, Italy. Several types of data sources were used to learn the model: a number of weather stations, satellite observations, Reanalysis dataset and basin data. With the goal of predicting the water level of the basin, the model was composed by three cascade modules. Firstly, different spatial interpolation methods, such as Kriging, Radial Basis Function and Natural Neighbours, were compared and applied to interpolate the weather stations data nearby the basin area to infer the main environmental variables (air temperature, air humidity, precipitation and wind speed) in the basin area. Then, using these variables as inputs, a neural network was trained to predict the mean soil moisture concentration over the area, also to improve the low availability due to satellite orbits. Finally, a non-linear auto regressive exogenous input (NARX) model was trained to simulate the basin level with different prediction horizons, using the data from the previous modules and past basin data (water level, discharge flow rate, turbine flow rate). Accurate predictions of the basin water level were achieved within 1 to 6 hours ahead, with mean absolute errors (MAE) between 2cm and 10cm respectively.

Fiber aggregation in nanocomposites has an important effect on the macroscopic electrical performance. To quantitatively evaluate its effect, an index to characterize the degree of aggregation is imperative, and ideally it should have three features simultaneously, i.e., single-parametric, dimensionless and physically meaningful, applicable to different aggregation topologies, and one-to-one corresponding to material electrical properties. To this end, a new aggregation degree is proposed, which is defined as the average increased number of fibers that connect with each one when fibers aggregate from a uniformly distributed state. This index is applicable to different aggregation topologies from lump-like aggregating clusters to network-like aggregating clusters. This index is proven to only depend on the local features of aggregating clusters, and can be concisely expressed by the characteristic parameters of local structure, via geometric probability analysis and numerical validations. Further, a one-to-one linear relation between the aggregation degree and percolation threshold is established by Monte Carlo simulations, which is independent of the distribution law of the fibers. This work provides a guide to the property characterization, performance prediction and material design of nanocomposites, and also gives a physical insight into the understanding of systems with similar non-uniform distributions.

This paper is focused on understanding multiscale modelling to obtain a bridge among different time and length scales of simulation techniques. These techniques are vital as it holds the potential to understand and predict the capabilities of polymer nanocomposites (PNCs). However, an appropriate approach in controlling the interfacial interaction between nanoparticle and polymer in nanocomposites structure is still needed to develop. In this review, an initial brief introduction to various trending simulation techniques has been discussed at all three levels of scale (nm, μm, mm). Later, descriptive study on fundamental issues such as thermodynamics, kinetics, mechanical properties, and morphology has been studied deeply. The multiscale modeling bridges the gaps of simulation between the different scales of models from molecular to mesoscale levels working over the broad range of length and timescale. Through the sequential, adaptive, and concurrent approaches, we can develop a system that may comprehend multiscale mode modeling adaptive resolution approach has recently added approach the molecule of the subject can shift their position freely in the domain and through this approach and studied the Brownian motion. Co-The co-current coach is also termed as handshaking path and it is linked aiming at different scale models. Covering the rigid techniques smoothly and linking them at different scales helps in normalizing the statistical behaviour.

Substantial research is required to ensure that micro-mobility ride sharing provides a better fulfillment of user needs. This study proposes a novel crowdsourcing model for the ride-sharing system where light vehicles such as scooters and bikes are crowdsourced. The proposed model consists of three entities: suppliers, customers, and a management party responsible for receiving, renting, booking, and demand matching with offered resources. It can allow suppliers to define the location of their private e-scooters/e-bikes and the period of time they are available for rent. Using a dataset of over 9 million e-scooter trips in Austin, Texas, we ran an agent-based simulation six times using three maximum battery ranges (i.e., 35, 45, and 60 km) and different numbers of e-scooters (e.g., 50 and 100) at each origin. Computational results show that the proposed model is promising and might be advantageous to shift the charging and maintenance efforts to a crowd of suppliers.

This paper presents a methodology for predictive and prescriptive analytics of complex engineering systems. The methodology is based on a combination of physics-based and data-driven modeling using machine learning techniques. Combining these approaches results in a set of reliable, fast, and continuously updating models for prescriptive analytics. The methodology is demonstrated with a case study of a jet-engine power plant preventive maintenance and diagnostics of its flame tube.

Designing the future energy supply in accordance with ambitious climate change mitigation goals is a challenging issue. Common tools for planning and calculating future investments in renewable and sustainable technologies are often linear energy system models based on cost optimisation. However, input data and the underlying assumptions of future developments are subject to uncertainties that negatively affect the robustness of results. This paper introduces a quadratic programming approach to modifying linear, bottom-up energy system optimisation models in order to take cost uncertainties into account. This is accomplished by implementing specific investment costs as a function of the installed capacity of each technology. In contrast to established approaches like stochastic programming or Monte Carlo Simulation, the computation time of the quadratic programming approach is only slightly higher than that of linear programming. The model’s outcomes were found to show a wider range as well as a more robust allocation of the considered technologies than the linear model equivalent.

Hydrogen is a promising energy carrier, exploitable to extract energy from fossil fuels, biomasses as well as intermittent renewable energy sources and its generation from fossil fuels with CO₂ separation at the source is one of the most promising pathway for fossil fuels utilization. This work is focused on a particular configuration, called Reformer and Membrane Module (RMM), which alternates stages of Steam Reforming (SR) reaction with H2 separation stages to overcome the thermodynamic limits of the conventional SR. The configuration has numerous advantages with respect to the more studied and tested membrane reactors and has been tested on a pilot scale during a pilot-scale research project. Although the numerous modelling works appeared in the literature, the design features of the material exchanger (in the so-called RMM architecture) of different geometrical configurations have not been developed and the mass transfer correlations, capable of providing design tools useful for such membrane modules, are not available. The purpose of this work is therefore to apply a physical-mathematical model of the mass transfer, in three different geometries, considering both concentration polarization and membrane permeation, in order to: i) simulate the cited experimental results, ii) estimate the scaling-up correlations for the “material exchange modules”; iii) identify the mass transfer limiting regime in relation to the gas mass flow rate.

Separation of polyethylene glycols (PEGs) into single homologs by reversed-phase chromatography is investigated experimentally and theoretically. The used core-shell column is shown to achieve baseline separation of PEG homologs up to molar weights of at least 5000 g/mol. A detailed study is performed elucidating the role of the operating conditions temperature, eluent composition, and degree of polymerization of the polymer. Applying Martin's rule yields a simple model for retention times that holds for a wide range of conditions. In combination with relations for column efficiency, the role of the operating conditions is discussed and separations are predicted for analytical-scale chromatography. Finally, the approach is included in an efficient process model based on discrete convolution, which is demonstrated to predict with high accuracy also advanced operating modes with arbitrary injection profiles.

Urban sprawl propelled by rapid population growth leads to the shrinkage of productive agricultural lands and pristine forests in the suburban areas and, in turn, substantially alters ecosystem services. Hence, the quantification of urban sprawl is crucial for effective urban planning, and environmental and ecosystem management. Like many megacities in fast growing developing countries, Chennai, the capital of Tamilnadu and one of the business hubs in India, has experienced extensive urban sprawl triggered by the doubling of total population over the past three decades. We employed the Random Forest (RF) classification on Landsat imageries from 1991, 2003, and 2016, and computed spatial metrics to quantify the extent of urban sprawl within a 10km suburban buffer of Chennai. The rate of urban sprawl was quantified using Renyi’s entropy, and the urban extent was predicted for 2027 using land-use and land-cover change modeling. A 70.35% increase in urban areas was observed for the suburban periphery of Chennai between 1991 and 2016. The Renyi’s entropy value for year 2016 was ≥ 0.9, exhibiting a two-fold rate of urban sprawl. The spatial metrics values indicate that the existing urban areas of Chennai became denser and the suburban agricultural, forests and barren lands were transformed into fragmented urban settlements. The forecasted urban growth for 2027 predicts a conversion of 13670.33ha (16.57 % of the total landscape) of existing forests and agricultural lands into urban areas with an associated increase in the entropy value of 1.7. Our findings are relevant for urban planning and environmental management in Chennai and provide quantitative measures for addressing the social-ecological consequences of urban sprawl and the protection of ecosystem services.

The construction industry in the Kingdom of Saudi Arabia (KSA) is a significant sector in the Middle East, with annual expenditures exceeding USD 120 billion. It employs 15% of the work force and consumes more than 14% of the country’s energy resources. Despite the significant growth in the Saudi construction sector, it faces various challenges due to the rapid launch of mega projects such as NEOM and the Line project, as well as other new projects as part of the Saudi Vision 2030. Challenges might be limited to shortages of skilled labours, rising costs, construction disputes, and material shortages. This study aims to investigate the claims management procedures under traditional practice to be compared with a proposed BIM package as an alternative solution to mitigate construction disputes. The proposed BIM model improves and streamlines the claims process through automation. This study presents prospective and retrospective methods for delay analysis under an accepted program. A questionnaire survey was conducted, and out of a total of 123 practitioners, 79 replied. The findings reveal that 40% of the respondents acknowledged a growing awareness of BIM in the KSA construction industry. 47% agreed that BIM can help reduce potential disputes, and 33% strongly agreed that BIM can reduce overall project cost overruns.

Rain-fed maize production has significantly declined in Zimbabwe especially in semi-arid and arid areas causing food insecurity. Erratic rainfall received associated with mid-season dry spells largely contribute to low and variable maize yields. This study involved a survey of current farmers’ cropping practices, analyses of climatic data (daily rainfall and daily minimum and maximum temperature) of Hwedza station and simulation of maize yield response to climate change using DSSAT CERES crop growth simulation model. The climatic and maize yield data was analysed using mean correlation and regression analyses to establish relationships between rainfall characteristics and maize yield in the study area. Survey results showed that maize was the staple food grown by 100% of the farming households while 8.7% also grew sorghum. The survey concludes that 56.2% of the farmers grew short season varieties, 40.2% medium season varieties and 3.6% long season varieties. The result of the correlation analysis of climatic data and maize yield showed that number of rain days had strong positive relationship (r = 0.7) with maize yield. Non-significant yield differences (p > 0.05) between maize cultivar and planting date criteria were obtained. Highest yields were obtained under the combination of medium season maize cultivar and the DEPTH criterion in all simulations. The range of simulated district average yields of 0.4 t/ha to 1.8 t/ha formed the basis for the development of an operational decision support tool (cropping calendar).

We used a mixed-method single-case experimental research design to examine the effect of modelling (peer versus non-peer) on exercise self-efficacy in stroke survivors who participated in a community-based exercise program. Quantitative data were obtained using a ABCA design: (A1) no model/baseline 1 (3 weeks); (B) peer model (6 weeks); (C) non-peer model (6 weeks); and (A2) no model/baseline 2 (3 weeks). Four participants completed self-efficacy questionnaires after each weekly session. Qualitative data were obtained using researcher diaries and two semi-structured interviews: after B and A2. Based on quantitative and qualitative results, participants reported higher exercise self-efficacy in the model conditions, with ratings appearing highest for the non-peer model. This finding could be due to a lack of full integration of the peer model and low feelings of similarity. Modelling in general could help people recovering from a stroke increase their exercise self-efficacy, but non-peer models may not be most advantageous.

Fouling by activated sludge in membrane bioreactor (MBR) processes for wastewater treatment can be reduced using several strategies such as backflushing, relaxation, and chemical cleaning. Some proprietary systems such as Avanti’s RPU-185 Flexidisks MBR use novel circular rotating, flat sheet membranes to assist in limiting this fouling. An attempt has already been made to model this novel rotating fouling process by developing a simulation model based on first principles and traditional fouling mechanisms. In order to directly compare the potential benefits of rotational MBR system, a follow-up study was carried out using Avanti’s newly developed static (non-rotating) Flexidisks MBR system. This new process uses the same proprietary and patented membrane modular arrangement as used in the circular rotational unit, but is configured instead as a static square-shaped unit which is in-line with the more traditional and popular format used for submerged flat sheet MBR systems. During this study, the results from operating the static pilot unit were simulated and modelled using a standard fouling model coupled with a viscosity to mixed liquor relationship model. These results were then compared with those obtained from running the rotating MBR model however with rotational switching functions turned off and rotational parameters set to a static mode. This comparison was done to ascertain whether the basic premise of the developed rotational model was sound in empirical terms when compared to a standard MBR flux model. The study concluded that relatively good agreement was reached between the two types of models, thus vindicating the usage of a complex rotational MBR model. Follow on studies will now compare results from the rotating MBR system using rotational models developed by other researchers to ascertain the effectiveness rotating MBR modelling approach.

Musculoskeletal models (MSKMs) are used to estimate the muscle and joint forces involved in human locomotion, often associated with the onset of degenerative musculoskeletal pathologies (e.g. osteoarthritis). Subject-specific MSKMs offer more accurate predictions than their scaled-generic counterparts. This accuracy is achieved through time-consuming personalisation of models and manual tuning procedures that suffers from potential repeatability errors, hence limiting the wider application of this modelling approach. In this work we have developed a methodology for identifying and ranking the muscles that are more important to the determination of the joint forces, thus producing reduced but still accurate representation of the musculoskeletal system in shorter timeframes. The methodology hinges on Sobol's sensitivity analysis (SSA) for ranking the muscle importance. The thousands of data points required for SSA are generated using Gaussian Process emulators, a Bayesian technique to infer the input-output relationship between nonlinear models from a limited number of observations. Results show that there is a pool of muscles whose personalisation has little effects on the model predictions. Furthermore, joint forces in subject generic and subject generic models are influenced by different set of muscles, suggesting the existence of a model specific component of the sensitivity analysis.

A comprehensive review of uncertainties in power systems, covering modeling, impact, and mitigation, is essential to understand and manage the challenges faced by the electric grid. Uncertainties in power systems can arise from various sources and can have significant implications for grid reliability, stability, and economic efficiency. Australia, susceptible to extreme weather such as wildfires and heavy rainfall, faces vulnerabilities in its power network assets. The decentralized distribution of population centers poses economic challenges in supplying power to remote areas, a crucial consideration for emerging technologies emphasized in this paper. In addition, the evolution of modern power grids, facilitated by deploying the advanced metering infrastructure (AMI), has also brought new challenges to the system due to the risk of cyber-attacks via communication link. However, the existing literature lacks a comprehensive review and analysis of uncertainties in modern power systems, encompassing uncertainties related to weather events, cyberattacks, and asset management, as well as the advantages and limitations of various mitigation approaches. To fill this void, this review covers a broad spectrum of uncertainties considering their impacts on the power system and explores conventional robust control, and modern probabilistic and data-driven approaches for modelling and correlating the uncertainty events to the state of the grid for optimal decision making. This article also investigates the development of robust and scenario-based operations, control technologies for microgrids (MGs) and energy storage systems (ESSs), and demand-side frequency control ancillary service (D-FCAS) and reserve provision for frequency regulation to ensure a design of uncertainty-tolerance power system. This review delves into the trade-offs linked with the implementation of mitigation strategies, such as reliability, computational speed, and economic efficiency. It also explores how these strategies may influence the planning and operation of future power grids.

This study assesses Human Thermal Comfort in two selected areas: a Green Infrastructure (GI) area represented by a garden and a high-rise building area, in the Central Business District (CBD) of Melbourne, Australia. Three-dimensional microclimatic modelling software, ENVI-met version 4 was used to simulate the microclimate. The indices of Predicted Mean Vote (PMV), Physiological Equivalent Temperature (PET) and Universal Temperature Climate Index (UTCI) were used to quantify the level of thermal comfort in the research areas. The simulation results showed that at midday, the difference in temperature between the garden area and the high-rise building area was approximately 1°C. Increasing temperatures at midday led to a change in the level of thermal comfort for both the areas, even though it was not significant. In general, the thermal perception in the GI area was slightly ‘cooler’ than in the high-rise building area. The results of the study indicated the important role of GI in improving the thermal comfort in urban areas.

Real-time estimation of the parameters characterising infectious disease transmission is important for optimization quarantine interventions during outbreaks. One of the most significant parameters is the effective reproduction number - number of secondary cases produced by a single infection. The current study presents an approach for estimating the effective reproduction number and its application to COVID-19 outbreak. The method is based on fitting SIR epidemic model to observation data in a sliding time window and allows to show real-time dynamics of reproduction number at any phase of epidemic for countries globally. Online data on COVID-19 daily cases of infections, recoveries, deaths are used.Finally, time-dependent reproduction number is explored in connection with dynamics of peoples mobility. The method allows to assess the disease transmission potential and understand the effect of interventions on epidemics spread. It also can be easily adapted to future outbreaks of different pathogens. The tool is available online as Python code from the Github repository.

Knowledge about the formation energies of compounds is essential to derive phase diagrams of multi-component phases with respect to elemental reservoirs. The determination of formation energies using common (semi-)local exchange-correlation approximations of density functional theory (DFT) exhibits well-known systematic errors if applied to oxide compounds containing transition metal elements. In this work, we generalize, reevaluate and discuss a set of approaches proposed and widely applied in the literature to correct for errors arising from the over-binding of the O2 molecule and from correlation effects of electrons in localized transition-metal orbitals. The DFT+U method is exemplarily applied to iron oxide compounds, and a procedure is presented to obtain U values, which lead to formation energies and electronic band gaps comparable to experimental values. Using such corrected formation energies, we derive the phase diagrams for LaFeO3, Li5FeO4 and NaFeO2, which are promising materials for energy conversion and storage devices. A scheme is presented to transform the variables of the phase diagrams from the chemical potentials of elemental phases to those of precursor compounds of a solid-state reaction, which represents the experimental synthesis process more appropriately. The discussed workflow of methods can directly be applied to other transition metal oxides.

Coal-fired thermal plants (CTPP) are known to pollute the atmosphere with emission of many greenhouse gases and particulate matter. The power generation from these thermal plants cannot be stopped completely because it forms the backbone of the grid power supply. It is necessary to study the dispersion patterns of pollutants that affect the health of the people. The dispersion patterns are location specific since they depend on local meteorological conditions. In this study, the dispersion of particulate matter (PM) and sulphur dioxide (SO₂) from a CTPP with 275 m high stack are studied under different atmospheric boundary layer (ABL) of neutral, stable and unstable conditions up to a distance of 30 km from the stack. The plume of the PM spreads under all conditions. During some parts of the day, PM settles around the stack while at other times PM keeps suspending in the air for the full distance under study. Sulphur dioxide dilutes to concentrations below the detection limits in about 12-13 km from the stack for neutral and unstable ABL whereas for the stable ABL, the dispersion is up to 30 km. The 24 h weighted average concentration of sulphur dioxide, at 10 m height from the ground, is 14.2 mg/m³ at a distance of 25 kms from the CTPP, which is comparable with the value of 9.2 mg/m³ measured at the Air Quality Stations located around the same distance. Based on the results policy changes that need to be implemented are suggested.