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.

Anthropogenic activities such as the damming of rivers have resulted in the formation of depositional systems for sediments that are naturally transported along river channels all over the world. The steady accumulation of sediments has profound effects on how reservoirs function. As the reservoir ages, the impact of sedimentation becomes more pronounced. In an alluvial channel, the dynamics of sediment movement, scour, and deposition are exceedingly complicated. The quantitative and qualitative management of river engineering heavily relies on sediment motion. One of the key concerns affecting reservoir storage capacity is reservoir sedimentation. Understanding the form and behavior of the river or reservoir is necessary for a scientific approach to sedimentation. An overview of reservoir sedimentation processes, and models of reservoir and shallow water bodies is provided in this article. More research in the developing fields is advised for continuing studies on reservoir sedimentation due to climate change effects

A computational model for analysing the tooth deflection of polymer gears is presented in this paper. Because polymer gears have less stiffness compared to metal gears, the proposed approach considers a comprehensive analysis to determine the most suitable numerical model, i.e., the number of teeth that should be modelled. 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. Material properties were assigned with linear elastic characteristics for the gear, while the pinion was characterised by hyperelastic properties using POM material. Furthermore, a nonlubricated frictional contact between the gear and pinion was considered in the numerical computations. The computational results that were obtained were compared to the empirical results according to VDI 2736 guidelines. Here, the computational approach showed more accurate results due to the hyperelastic material characteristics of POM. However, VDI 2736 calculation showed the comparability with computational results with a slightly larger deviation at lower loads.

Among various processes, catalytic CO2 methanation has emerged as a promising method for carbon capture and utilization. Therefore, a CO2 methanation reaction studied with experimentally. The extent of coke formation on the catalyst after the reaction was quantitatively studied. Then, four different machine learning model were employed in order to model CO2 methanation process and to predict CO2, CO, CH4, H2 and N2 concentrations at outlet. The results of the machine learning models were consistent with the experimental data. Performances of the proposed regression methods are evaluated with 10-fold cross validation. Random forest and decision tree regression performed the best among other methods by achieving R >0.98 for the output concentrations and were able to outperform other modeling approaches. It was shown that the best result among the literature studies is reached in this study. The results have demonstrated the possibility of simulation of the methanation process via machine learning techniques. These techniques can be used control and optimization of carbon capture.

Eutrophication in the Lobo watershed remains a major problem. The work carried out has focused on chemical and biological analyzes in the lake or in its immediate environment: they did not sufficiently take into account the diffuse transfer of nutrients over the entire watershed. This study aims to assess the nutrient (N and P) loads in the Lobo watershed, an agricultural area, to understand the spatio-temporal impacts of land management practices on eutrophication. The methodology uses two steps: streamflow calibration and nutrient (N and P) estimation using the Soil and Water Assessment Tool (SWAT) watershed model. Thus, the nutrient inputs were estimated based on the levels of N and P in every kilogram of NPK-type fertilizers applied by farmers. The average quantities of N and P applied to the crops were 47.24 kg N/ha and 21.25 kg P/ha. Results show a good performance on flow calibration as evidenced by evaluation criteria R2, NSE and PBIAS of 0.63, 0.62 and -8.1, respectively. The yields of inorganic N and soluble P varied from 0 to 0.049 kg N/ha and from 0 to 0.31 kg P/ha. These results show that the crops’ in-organic nitrogen requirements were higher than the demands for soluble phosphorus. Simulations relating to the organic N transfer revealed values ranging from 0.2 to 5 kg N/ha, while the transport of organic phosphorus was estimated to vary from 0.3 to 1.3 kg P/ha.

Leishmaniasis is a neglected tropical disease and affects more than 350 million people worldwide. However, there are no vaccines for humans, and current treatment is hampered due to its high cost, numerous side effects, and painful administration routes. Ending its epidemics by 2030 has become a United Nations goal, and the multitarget drug strategy emerges as a promising alternative. Flavonoids are an example of multitarget compounds and organic synthesis represents a tool to obtain high yields of these molecules. In our study, we synthesized 17 flavonoid analogs using a scalable, easy-to-reproduce, and inexpensive method. All compounds demonstrated an impressive inhibition capacity against rCPB2.8, rCPB3, and rH84Y, which are highly expressed in the amastigote stage, the target form of the parasite. Compounds 3c, f12a, and f12b stood out as effective against all isoforms and intermolecular interactions were investigated through a molecular modeling study. The compounds were highly potent against the parasite and demonstrated low cytotoxic action against mammalian cells. The results were pioneering, representing an advance in the investigation of the mechanisms behind the antileishmanial action of flavonoid derivatives. Furthermore, compounds have shown to be promising leads for the design of other cysteine protease inhibitors for the treatment of leishmaniasis diseases.

Arterial ageing is thought to cause a diastolic-to-systolic shift in the return time (RT) of backward waves to central arteries. However, current methods of estimating RT—inflection point, zero crossing, and foot methods—depend on a single waveform feature and produce systolic RT throughout life. We propose a novel centroid method that accounts for the entire backward pressure waveform and develop a ground truth RT (GTRT), which can be used in computational models to test the accuracy of RT estimation methods. Linear wave tracking was implemented in a one-dimensional systemic arterial tree model and GTRT was calculated as the amplitude-weighted mean RT of backward waves at the ascending aorta. Using a virtual cohort of 1200 patients, the centroid RT was closest to GTRT compared to the zero crossing, inflection point, and foot methods; mean differences (limits of agreement) were -8 (-47,30), vs -42 (-136,52), -78 (-305,149), and -197 (-379,-15) ms, respectively. The sensitivity of the methods to changes in RT was also assessed in ten sheep. A balloon catheter in the descending thoracic aorta was used to generate a backward-running pulse that arrived at the ascending aorta at different times during diastole or systole, allowing the “bulk” RT of the backward-running wave ensemble to be manipulated. Only the centroid method was sensitive to both diastolic and systolic changes in RT. We conclude that the accuracy and robustness of the centroid method make it most suitable for evaluating the diastolic-to-systolic shift in RT of backward waves with ageing.

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.

Background: There is little clarity in the application of content related to improper integrals in university students, due to the absence of meaning, which prevents them from making a connection with everyday problem situations. Methods: we designed a mathematical modelling proposal where a specific situation involving the instrumentation, use and application of this type of integrals is experimented and solved with a population of engineering students, who learn to use them. Results: The importance of using mathematical modelling as a didactic-dynamic resource is highlighted because it helps students to reach an understanding of real situations involving improper integrals in different contexts. Conclusions: Despite the numerous errors detected in the students, this strategy made it possible to demonstrate the development of advanced mathematical thinking skills in young people.

The kinetics of biogas production from biomass depends on several factors such as: carbon to nitrogen ratio (C/N), reactor temperature (T), and retention time (RT). The purpose of this study was to obtain a new model for predicting biogas production. Spent Mushroom Compost (SMC) was used to produce biogas in a batch type reactor. The experiments were carried out with different C/N ratios (12.1, 20, 30 and 40) and in both mesophilic (35°C) and thermophilic (55°C) temperatures. The results showed that the Maximum biogas production at 35°C, C/N=20 was equal to 41.9 mL/gVS and 55°C, C/N=30 was equal to 51.6 mL/gVS. By using experimental data, a new kinetic model was proposed to predict biogas production. Comparing the values of the results indicate that the total values of RMSE for Logistics, Gampartz and new kinetic models was 0.1906, 0.1830 and 0.1617, respectively. Therefore, the process of anaerobic digestion of biomass can be assumed to be just a chemical reaction, and the new kinetic model is an appropriate alternative to microbial growth models.

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.

Based on rapeseed plantation biodiesel production system requires transportation of goods, like raw materials, machines and tools, and products between various conversion stages of agricultural as well as industrial subsystems. Each transportation step requires consumption of some energy. This consumption, decreases the net amount of energy delivered out of the biofuel production system, and consequently decreases energetic efficiency of the system. The present work deals with computer modelling of the influence of energy consumed on those transport routes on the energetic efficiency of production system. The effects caused by variation of several parameters like fuel consumption and load capacity of transportation means, size of plantation, distribution and sizes of individual fields, distances between fields, as well as plantation yield, and finally the distance between plantation and the industrial facility are studied using the numerical model developed

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.

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.

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.

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.

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.

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.

Distributions with bounded support show considerable sparsity over those with unbounded support, despite the fact that there are a number of real-world contexts where observations take values from a bounded range (proportions, percentages, and fractions are typical examples). For proportion modelling, a flexible family of two-parameter distribution functions associated with the exponential distribution is proposed here. Mathematical and statistical properties of the novel distribution are examined, including quantiles, mode, moments, hazard rate function, and its characterization. The parameter estimation procedure using the maximum likelihood method was carried out, and applications to environmental and engineering data were also considered. To this end, various statistical tests are used, along with some other information criterion indicators to determine how well the model fits the data. The proposed model is found to be the most efficient plan in most cases for the datasets considered.

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.

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.

Problem solving is one of the most important components of the human cognition that affects for ages the progress of the human society. Mathematical modelling is a special type of problem solving concerning problems related to science or everyday life situations. The present study is a review of the author’s earlier works on problem solving and mathematical modelling from the scope of Education. Its real goal is that it presents in a systematic way and in a few pages only the results of many years research on the subject. This helps the reader to get a comprehensive idea about a very important topic belonging to the core of Mathematics Education, which is very useful to those wanting to study deeper the subject and get directions for further research in the area.

For the majority of the contractual arrangements used in construction projects, the owner is not responsible for the cost deviations due to the variability of labor productivity or material price, amongst many other aspects. Consequently, the cost performance of a project may be entirely distinct for the owner and the contractor. Since the majority of the quantitative research on cost estimation and deviation found in the literature adopts the owners’ perspective, this research provides a contribution towards modelling costs and cost deviation from a contractors’ perspective. From an initial sample of 13 residential building and 10 office building projects, it was possible to develop models for cost estimation at the early stage of development including both endogenous and exogenous variables. Although the sample is relatively small, the authors were able to fully analyze all the cost data, using no secondary sources of data (very frequent in cost modelling studies). The statistically significant variables in the cost estimation models were the areas above and below ground and the years following the 2008 financial crisis, including the international bailout (2011-2014) period. For estimating the unit cost, a nonlinear model was obtained with the number of underground and total floor, the floor ratio and the years following the 2008 financial crisis, including the international bailout (2011-2014) period as predictors. For the office buildings, it was also found a statistically significant correlation between the cost deviation and the number of underground floors.

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.

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.

Soils provide important regulating ecosystem services and have crucial implications for human well-being and environmental conservation. However, soil degradation and particularly soil erosion jeopardize the maintenance and existence of these services. This study explores the spatio-temporal relationships of soil erosion to understand the distribution patterns of sediment retention services in mainland Portugal. Based on Corine Land Cover maps from 1990 to 2018, the InVEST Sediment Delivery Ratio (SDR) model was used to evaluate the influence of sediment dynamics for soil and water conservation. Spatial differences in the sediment retention levels were observed within the NUTS III boundaries, showing which areas are more vulnerable to soil erosion processes. Results indicated that the Region of Leiria, Douro and the coastal regions have decreased importantly sediment retention capacity over the years. However, in most of the territory (77.52%) changes in sediment retention were little or not important (i.e., less than 5%). The statistical validation of the model proved the consistency of the results, highlighting the usefulness of this methodology to analyse the state of soil erosion in the country. These findings can be relevant to support strategies for more efficient land use planning regarding soil erosion mitigation practices.

Riparian zones represent ecotones between terrestrial and aquatic ecosystems and are of utmost importance to biodiversity and ecosystem functions. Modelling/mapping of these valuable and fragile areas is needed for an improved ecosystem management, based on an accounting of changes and on monitoring of their functioning in time. In Europe, the main legislative driver behind this goal is the European Commission’s Biodiversity Strategy to 2020, on one hand aiming at reducing biodiversity loss, on the other hand enhancing ecosystem services by 2020, and restoring them as far as feasible. A model, based on Earth Observation data, including Digital Elevation Models, hydrological, soil, land cover/land use data, and vegetation indices is employed in a multi-modular and stratified approach, based on fuzzy logic and object based image analysis, to delineate potential, observed and actual riparian zones. The approach is designed in an open modular way, allowing future modifications and repeatability. The results represent a first step of a future monitoring and assessment campaign for European riparian zones and their implications on biodiversity and on ecosystem functions and services. Considering the complexity and the enormous extent of the area, covering 39 European countries, including Turkey, the level of detail is unprecedented. Depending on the accounting modus, 0.95%–1.19% of the study area can be attributed as actual riparian area (considering Strahler’s stream orders 3-8, based on the Copernicus EU-Hydro dataset), corresponding to 55,558–69.128 km². Similarly depending on the accounting approach, the potential riparian zones are accounted for about 3-5 times larger. Land cover/land use in detected riparian areas was mainly of semi-natural characteristics, while the potential riparian areas are predominately covered by agriculture, followed by semi-natural and urban areas.

In the recent decade, Building Information Modelling (BIM) has widely been adopted in the Architecture, Engineering and Construction (AEC) industry and completely upended the way we build. While BIM continues gain momentum in the industry, it has also attracted increasing attentions from researchers. However, most of the current study focuses on reviewing BIM for management, BIM for green building, BIM for infrastructure and BIM for Facilities Management (FM). There are few studies about Global BIM review and to discuss their complex inter-connections. In this study, we adopted a scientometric analysis method to review global BIM research from 2004-2019. A total of 1455 scholarly bibliographic records obtained from Web of Science Core Collection databased were established for the analysis. This study has identified the top productive and influential researchers, research institutes, regions/countries, subject categories and journals in the BIM field. In addition, 11 clusters of Global BIM research were also identified including construction project, green BIM, construction safety planning, automated IFC-based workflow and so on. Authors distinguished 11 clusters of global BIM research into 3 stages, namely formulating stage, accelerating stage and transforming stage. Furthermore, authors reviewed the BIM policy of Singapore and observed there is a co-production relationship between evolution of BIM policy and global BIM research. These findings provide valuable information for researchers, practitioners and policy makers by visualizing the current progress in the research field of BIM and highlighting future research needs.

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.

A non-steady state mathematical model of amino acid (phenylalanine (Phe)) and mineral salt (NaCl) solution separation by neutralization dialysis (ND) carried out in a batch mode is proposed. The model takes into account the characteristics of membranes (thickness, ion-exchange capacity and conductivity) and solutions (concentration, composition), as well as the flow rate of the solution in the dialyzer compartments. As compared to previously developed models, the new one considers the local equilibrium of Phe protolysis reactions in solutions and membranes and, also, the transport of all the phenylalanine forms (zwitterionic, positively and negatively charged) through membranes. A series of experiments on ND demineralization of NaCl and Phe mixed solution was carried out. In order to minimize Phe losses, the solution pH in the desalination compartment was controlled by changing the concentrations of the solutions in the acid and alkali compartments of the ND cell. The validity of the model was verified by comparison of simulated and experimental time dependencies of solution electric conductivity and pH, as well as the concentration of Na+, Cl– ions and Phe species in the desalination compartment. Based on the simulation results, the role of Phe transport mechanisms in the losses of this amino acid during ND was discussed.

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.

We present improvements in n-best rescoring of code-switched speech achieved by n-gram augmentation as well as optimised pretraining of long short-term memory (LSTM) language models with larger corpora of out-of-domain monolingual text. In addition, we consider the application of large pretrained transformer-based architectures. Our experimental evaluation is performed on an under-resourced corpus of code-switched speech comprising four bilingual code-switched sub-corpora, each containing a Bantu language (isiZulu, isiXhosa, Sesotho, or Setswana) and English. We find in our experiments that, by combining n-gram augmentation with the optimised pretraining strategy, speech recognition errors are reduced for each individual bilingual pair by 3.51% absolute on average over the four corpora. Importantly, we find that even speech recognition at language boundaries improves by 1.14% even though the additional data is monolingual. Utilising the augmented n-grams for lattice generation, we then contrast these improvements with those achieved after fine-tuning pretrained transformer-based models such as distilled GPT-2 and M-BERT. We find that, even though these language models have not been trained on any of our target languages, they can improve speech recognition performance even in zero-shot settings. After fine-tuning on in-domain data, these large architectures offer further improvements, achieving a 4.45% absolute decrease in overall speech recognition errors and a 3.52% improvement over language boundaries. Finally, a combination of the optimised LSTM and fine-tuned BERT models achieves a further gain of 0.47% absolute on average for three of the four language pairs compared to M-BERT. We conclude that the careful optimisation of the pretraining strategy used for neural network language models can offer worthwhile improvements in speech recognition accuracy even at language switches, and that much larger state-of-the-art architectures such as GPT-2 and M-BERT promise even further gains.

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.

The paper presents the design and the implementation of different advanced control strategies that are applied to a nonlinear model of a thermal unit. A data–driven grey–box identification approach provided the physically meaningful nonlinear continuous–time model, which represents the benchmark exploited in this work. The control problem of this thermal unit is important since it constitutes the key element of passive air conditioning systems. The advanced control schemes analysed in this paper are used to regulate the outflow air temperature of the thermal unit by exploiting the inflow air speed, whilst the inflow air temperature is considered as an external disturbance. The reliability and robustness issues of the suggested control methodologies are verified with a Monte–Carlo analysis for simulating modelling uncertainty, disturbance and measurement errors. The achieved results serve to demonstrate the effectiveness and the viable application the suggested control solutions to air conditioning systems. The benchmark model represents one of the key issues of this study, which is exploited for benchmarking different model–based and data–driven advanced control methodologies through extensive simulations. Moreover, this work highlights the main features of the proposed control schemes, while providing practitioners and heating, ventilating and air conditioning engineers with tools to design robust control strategies for air conditioning systems.

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.

Ammonia is an atmospheric pollutant, predominantly emitted from agriculture, leading acidification and eutrophication of soil and water and contributing to secondary PM2.5. The implementation of accurate emission inventories with high spatial and time resolution plays a fundamental role in the development of air modelling simulation and in the impact assessment of actions for air quality improvement. The development and release of new algorithms and the increase of data availability are supporting the implementation of machine learning approaches in environmental and air quality data analysis. In this paper we present a methodology developed by the application of the Random Forest algorithm to bottom-up local emission inventories of ammonia to validate annual time series of ammonia emissions and calculate high resolution temporal profiles. The model has been trained and tested by the hourly measurements of ammonia concentrations and atmospheric turbulence parameters starting from a constant emission scenario. The initial values of emissions are calculated based on a bottom-up emission inventory detailed at the municipal basis and considering a circular area of about 4 km radius centered on measurement sites. By comparing predicted and measured concentrations, the emissions are modified, the model's training and testing are repeated, and the model converges to a very high performance in predicting ammonia concentrations and establishing an hourly time changing emission profile. The site-specific emissions profiles, estimated by the proposed methodology, clearly show a nonlinear relation with measured concentrations and allow to identify the effect of atmospheric turbulence on pollutant accumulation. The estimated time series well confirm the available data of the emission inventories and the monthly emission profiles have been compared with estimated data from satellite.

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.

There is a paucity of data on the progression of track cycling sprinters, and the evolution of training and performance over a training cycle. Following prior research showing relationships between sprint cycling power and endurance cycling power, we compared these relations over a 3-month period. Our hypothesis is large improvements in power would come from training either for sprint power or sprint capacity, and this would be reflected in the data. A total of publicly available 25 datasets. These data were plotted against the line of best fit for 30-s and 2-min power to assess if training towards the line led to better 30-s power. We observe the best performances came from riders who start below the 30-s vs 2-min power line of best fit, with greater capacity and ability to ride fast over a sprint series, and progressing towards focusing on specific power in the final block leading into a competition. These results support the hypothesis of combined capacity and power training based on rider-specific relationship to the line of best fit between these measures versus a strictly maximal power training focus.

In this article we propose an application of humanitarian logistics theory to build a supportive framework for economic reactivation and pandemic management based on province vulnerability against COVID-19. The main research question is: which factors are related to COVID-19 mortality between Peruvian provinces? We conduct a spatial regression analysis to explore which factors determines the differences in COVID-19 cumulative mortality rates for 189 Peruvian provinces up to December 2020. The most vulnerable provinces are characterized by having low outcomes of long-run poverty and high population density. Low poverty means a high economic activity that leads to more deaths of COVID-19. There is a lack of supply of a set of relief goods defined as Pandemic Response and Recovery Supportive Goods and Services (PRRSGS). These goods must be delivered in order to mitigate the risk associated to COVID-19. A supportive framework for economic reactivation can be built based on regression results and a delivery strategy can be discussed according to the spatial patterns that we found for mortality rates.

Karst aquifers show dissolution/precipitation processes of the minerals present in the carbonate rocks. The Ring of Cenotes (RC) extends along the edge of the Chicxulub crater, in the limestone platform of the Yucatan Peninsula (YP), where groundwater shows preferential flow paths toward the coast near Celestun and Dzilam Bravo towns. This study aimed to describe the regional hydrogeochemical evolution of groundwater of the RC, and its association with the dissolution/precipitation of the minerals present along its path to the ocean. To achieve this aim, we: a) characterized groundwater's hydrogeochemistry; b) determined the calcite, dolomite, and gypsum saturation indexes (reaction phases with the groundwater) in the study area; c) proposed a hydrogeochemical model developed through PHREEQC using an inverse modelling approach. The model predictions confirmed that there are two evolution pathways of the groundwater consistent with the preferential flow paths suggested in a previous regionalization of the RC. On the western path, where groundwater flows towards Celestun, an important marine intrusion influences the hydrogeochemical processes and represents a risk for the prevalence of freshwater. On the eastern path, where groundwater flows toward Dzilam Bravo, the hydrogeochemistry in the sinkholes correlates well with rainfall, suggesting a higher vulnerability during droughts than during rainy periods.

After the occurrence of a hydrogen fluoride leakage accident that triggered massive losses in Gumi, South Korea in 2012, the government and companies have been interested in installing mitigation systems to minimize the loss of a leakage accident. What lacks in previous researches studying mitigation systems is an evaluation of how much a mitigation system can reduce the impact of accidents. Therefore, modeling-based simulations of mitigation systems should be urgently developed to analysis of the performance of a mitigation system. This study aims to design a mitigation system to handle a leakage accident of a storage tank and determine its design specifications through the use of modeling. The basic concept is that when leakage occurs, leakage material in a dike is drained to a remote impoundment installed under the ground, while the material in the storage vessel is transferred to a reserve tank by a pump at the same time. To evaluate the efficacy of this system. hydrogen fluoride and benzene storage vessels are tested. The simulation results indicate that the proposed mitigation system can contribute to the reduction in the dispersion area for the materials as well as a large reduction in the leakage material.

Purpose: The purpose of this paper is to explore and analyse the dynamic relationship between remittances inflows of Egyptians working abroad and asymmetric oil price shocks. Design: This study uses a vector autoregressive (VAR) model to explain the impulse response functions (IRFs) and the forecast error variance decomposition (FEVD). The rationale behind using these tools is its ability to examine the dynamic effects of our variables of interest. Findings: The impulse response functions confirmed that remittance inflows have various responses to asymmetric oil price shocks. For instance, inflowing remittances increase in response to positive oil price shocks, while it decreases in response to negative oil price shocks. Also, the results indicate that the responses are significant in the short and medium-run and insignificant in the long run. The magnitude of these responses reaches its peak or trough in the third year. Further, the variance decomposition reveals that oil price decreases are more influential than oil price increases. Originality: This means that remittances inflows in Egypt are pro-cyclical with oil price shocks. That explained by the fact that more than one-half of those remittances sent from GCC countries where real economic growth is very pro-cyclical with the oil prices. This empirical assessment will help policymakers to determine the behaviour of remittances and highlights the impact of different kinds of oil prices shocks on remittances. Unlike the little existing literature, this study is the first study applied the VAR model using a novel dataset spanning 1960-2016.

The increasing occurrence of widespread drought phenomena is a global environmental emergency, especially for the effects of ongoing climate change on groundwater availability. Dry years and extreme temperatures are common drivers of current climate impacts all over the world, including, for example, freshwater supply for drinking and agriculture purposes, ecosystems, forestry, health, etc.. In this frame, to ensure temporal water availability in water-stressed areas, a sustainable groundwater management is an increasing challenge. Most of groundwater in the South-East Latium Region, Central Italy, as in the whole Apennine Mountains chain, is stored in karst aquifers. In this area important water resources are present, but even here in the last decades they are affected by groundwater depletion as a consequence of occurring drought events, the upward trend in the globally average temperature and the increasing of anthropogenic activities. Due to the lack of flow rates data of springs in many areas of Italy, the spring response modeling could be a useful tool for supporting a proper water resource management. Several research studies proposed methods based on relationships between spring discharges and rainfall data. The goal of this paper is to propose a model, based on rainfall-discharges cross correlations, in order to assess the spring flow rate patterns of Capodacqua di Spigno Spring, which is the main one in the study area. The results obtained using the developed model has been compared to an existing method that uses the SPI index for the estimation of the minimum annual spring discharge.

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.

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.

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.

A quasi-two-dimensional (quasi-2D) modelling approach is introduced to mimic transverse mixing of an inflow into a river from one of its banks, either an industrial outfall or a tributary. The concentrations of determinands in the inflow vary greatly from those in the river, leading to very long mixing lengths in the river downstream of the inflow location. Ideally, a two-dimensional (2D) model would be used on a small scale to capture the mixing of the two flow streams. However, for large-scale applications of several hundreds of kilometres of river length, such an approach demands too many computational resources and too much computational time, especially if the application will at some point require ensemble input from climate-change scenario data. However, a one-dimensional (1D) model with variables varying in the longitudinal flow direction but averaged across the cross-sections is too simple of an approach to capture the lateral mixing between different flow streams within the river. Hence, a quasi-2D method is proposed in which a simplified 1D solver is still applied but the discretisation of the model setup can be carried out in such a way as to enable a 2D representation of the model domain. The quasi-2D model setup also allows secondary channels and side lakes in floodplains to be incorporated into the discretisation. To show proof-of-concept, the approach has been tested on a stretch of the lower Athabasca River in Canada flowing through the oil sands region between Fort McMurray and Fort MacKay. A dye tracer and suspended sediments are the constituents modelled in this test case.

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.

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.

Computer extended Descriptive Geometry (CeDG) is a new approach to solve and build computer models of three dimensional (3D) geometrical systems through descriptive geometry procedures that have demonstrated reliability and accuracy. CeDG may calculate a parametric algebraic exact form for the spatial curves generated in the intersection of two surfaces, as well as of the flattened pattern of any developable surface involved in those encounters. This study presents first the theoretical foundations and methodology to calculate those parametric algebraic curves. Secondly, a compound hopper is defined and modelled through CeDG (implemented in GeoGebra) and CAD (Solid Edge 2023) approaches to evaluate the advantages of CeDG against CAD. The results demonstrate the robustness and accuracy of the CeDG technique for surfaces intersection and flattening and the advantages of CeDG against Solid Edge 2023 in solving the hopper case study.

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.

Pharmacophores are an established concept for the modelling of ligand-receptor interactions based on the abstract representations of stereoelectronic molecular features. They became widely popular as filters for the fast virtual screening of large compound libraries. Until today a lot of effort has been put into the development of sophisticated algorithms and strategies to increase the computational efficiency of the screening process. However, hardly any focus was put on the development of automated procedures that optimise pharmacophores towards higher discriminatory power, which until today still has to be done manually by a human expert. In the age of machine learning, the researcher has become the decision-maker at the top level, outsourcing analysis tasks and recurrent work to advanced algorithms and automation workflows. Here we propose an algorithm for the automated selection of features driving pharmacophore model quality using SAR information extracted from validated QPhAR models. By integrating the developed method into an end-to-end workflow, we present a fully automated method that is able to derive best-quality pharmacophores from a given input dataset. Finally, we show how the QPhAR-generated models can be used to guide the researcher with insights regarding (un-)favourable interactions for compounds of interest.

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.

Mapping settlement extents at the annual time step has a wide variety of applications in demography, public health, sustainable development, and many other fields. Recently, while more multitemporal urban feature or human settlement datasets have become available, issues still exist in remotely-sensed imagery due to coverage, adverse atmospheric conditions, and expenses involved in producing such feature sets. These challenges make it difficult to increase temporal coverage while maintaining high fidelity in the spatial resolution. Here we demonstrate an interpolative and flexible modeling framework for producing annual built-settlement extents. We use a combined technique of random forest and spatio-temporal dasymetric modeling with open source subnational data to produce annual 100m x 100m resolution binary settlement maps in four test countries of varying environmental and developmental contexts for test periods of five-year gaps. We find that in the majority of years, across all study areas, the model correctly identified between 85-99% of pixels that transition to built-settlement. Additionally, with few exceptions, the model substantially out performed a model that gave every pixel equal chance of transitioning to the category “built” in each year. This modelling framework shows strong promise for filling gaps in cross-sectional urban feature datasets derived from remotely-sensed imagery, provide a base upon which to create future built/settlement extent projections, and further explore the relationships between built area and population dynamics.

In the scientific community, it is difficult to find a consensus on defining BIM. Just as the acronym BIM is developed in different ways, it is also understood in different ways. Depending on its understanding, different definitions emerge. It is defined differently by organizations and standards, still differently by academics. Many years of academic discourse on the subject have failed to produce a solution. Despite the fact that the acronym BIM has already done its work for the construction industry, it still stirs up excitement. There is still no clear definition, as the view of BIM varies from one perspective to another. This article attempts to sort out the definitions cited so far by important organizations and key academics. The review was based on deep literature study has attempted to be inclusive and consistent. The question still remains open: do we need a single, correct definition of BIM? The aim of the article is to try to answer this question, open up a renewed discussion and come to a satisfactory consensus. BIM can be identified with an activity, product or system. The article breaks down the definitions of BIM, identifies six key attributes of BIM, presents the evolution of the understanding of BIM and proposes new definitions in a narrow and broad approach.

This paper discusses the mathematical modelling of exothermic explosions in a slab. This model is based on a nonlinear equation containing a nonlinear term related to Arrhenius, bimolecular, and sensitised laws of reaction kinetics. The absolute temperature can be obtained by solving the nonlinear equation using Akbari-Ganji’s method. The influence of the parameters Frank-Kamenetskii, activation energy and numerical exponent on temperature is discussed. The analytical results are compared with previous available analytical and numerical results ( Matlab). A satisfactory agreement is noted.

Building Information Modelling (BIM) methodology have been optimizing the construction activity in all sectors: multidisciplinary designs development; construction planning and monitoring; building management and maintenance. A BIM environment aggregates several disciplines and different skillsets and in order to control and improve the quality of a BIM project, a BIM manager is required. The BIM manager has the responsibility to coordinate all tasks involved in a building design and associated activities usually workout over the project documents. The professional can access to various discipline models, located in a shared board, and request for amendments if inconsistencies are detected. The present study issue is illustrated with three building cases were distinct specific projects, disciplines and tasks were elaborated: collaboration between disciplines (architecture, structures and construction); structural analyses and reinforcement details; quantity take-off of materials and cost estimation; construction scheduling and simulation. Although there are limitations in the implementation of BIM methodology in all sectors and stages, within the construction industry, BIM have been bringing an important improvement in the quality of a building design, reflected in the quality of the final product. BIM methodology is a current demand in the construction industry supported on advanced technology and in an adequate management of projects, were the BIM manager has an important role.

Biological control is widely successful for controlling pests, but effective biocontrol agents are now more difficult to obtain due to more restrictive international trade laws. Coupled with increasing demand, the efficacy of existing and new biocontrol agents needs to be improved with genetic and genomic approaches. Although they have been underutilised in the past, applying genetic and genomic techniques is becoming more feasible from both technological and economic perspectives. We review current methods and provide a framework for using them, incorporating evolutionary and ecological principles. First, it is necessary to identify which biocontrol trait to select and in what direction. Next, the genes or markers linked to these traits need be determined to better target their selection, followed by how to implement this information into a breeding program. Choosing a trait can be assisted by modelling to account for the proper agro-ecological context, and by knowing which traits have sufficiently high heritability values. We provide guidelines for designing genomic strategies in biocontrol programs, which depends on the organism, budget, and desired objective. Genomic approaches start with genome sequencing and assembly. We provide a guide for deciding the most successful sequencing strategy for biocontrol agents. Gene discovery involves quantitative trait loci (QTL) analyses, transcriptomic and proteomic studies, and gene editing. Improving biocontrol practices include marker-assisted selection, genomic selection and microbiome manipulation of biocontrol agents, and monitoring for genetic variation during rearing and post-release. We conclude by identifying the most promising applications of genetic and genomic methods to improve biological control efficacy.

Gastric emptying rate (GER) may impact diabetes and obesity in humans and could provide a method to reduce canine weight gain. Starch, the most common source of carbohydrates (CHOs) in pet food, is classified as rapidly or slowly digestible, or resistant to digestion. This study investigated starch source effects in commercial extruded dog foods on the GER of 11 healthy adult Siberian Huskies (5.63±0.72 years; mean±SEM). Test diets were classified as traditional, grain-free, whole-grain, and vegan. Dogs received each diet once, a glucose control twice, and acetaminophen (Ac) as a marker for GER in a randomized, partially-replicated, 6x6 Latin square design. Pre- and post-prandial blood samples were collected at 16 timepoints from -15 to 480 minutes. Serum Ac concentrations were assessed via standard spectrophotometric assays and fitted with a mathematical model to estimate parameters of GER. Data was analyzed using a repeated measures ANOVA, followed by a Tukey-Kramer post-hoc test when significant (p<0.05). More total emptying (p= 0.0430) occurred at faster rate (p=0.0668) in dogs fed the grain-free diet, which contained the lowest total starch (34.03 ± 0.23%) and highest resistant starch (0.52 ± 0.007%). This research may benefit future diet formulations to reduce the prevalence of canine weight gain.

Excitotoxicity related to the dysfunction of the N-methyl-d-aspartate receptor (NMDAR) has been indicated to play an integral role in the pathophysiology of multiple disease states, including neurodegenerative disorders such as Parkinson’s disease. There is a notable gap in the market for novel NMDAR antagonists, however current methods to analyze potential antagonists rely on indirect measurements of calcium flux and hazardous radioligand binding assays. Recently, a fluorescent NMDAR ligand, N-adamantan-1-yl-dimethylamino-1-naphthalenesulfonic acid, known as AM-DAN was developed by our group. Additional studies on this ligand is necessary to evaluate its potential as a biological tool in NMDAR research. Therefore, this study was aimed at conducting structural analyses, fluorescence experiments, high-accuracy NMDAR molecular modelling and NMDAR phencyclidine (PCP) site competition binding studies using AM-DAN. Results revealed that AM-DAN has appropriate structural properties, significant fluorescent ability in various solvents and is able to bind selectively and compete for the PCP-binding site of the NMDAR. Therefore, AM-DAN holds promise as a novel fluorescent ligand to measure the affinity of prospective drugs binding at the NMDAR PCP-site and may circumvent the use of radioligands.

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.

Metabolites are at the end of the gene-transcript-protein-metabolism cascade. As such, metabo-lomics is the omic approach that offers the most direct correlation with phenotype. This allows that, where genomics, transcriptomics and proteomics fail to explain a trait, metabolomics might give an answer. Complex phenotypes, which are determined by the influence of multiple small effect alleles, are an example of these situations. Consequently, the interest in metabolomics has increased ex-ponentially in the last years. As a newer discipline, the metabolomics bioinformatics analysis pipe-lines are not as standardized as in the other omic approaches. In this review we synthesized the different steps that need to be carried out to obtain biological insight from the annotated metabolite abundance raw data. These steps were grouped in three different modules: preprocessing, statistical analyses and metabolic pathway enrichment. We included within each one of them the different state-of-the art procedures and tools that can be used depending on the characteristics of the study, providing details about the characteristics of each method has, as well as the issues the reader might encounter. Finally, we introduce genome scale metabolic modeling as a tool for obtaining pseu-do-metabolomic data in situations where its acquisition is difficult, being possible to analyze the resulting data with the modules of the described workflow.

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.

The main aim of this study is to examine the effects of Total Quality Management (TQM) practices (leadership of management, decision making, continuous improvement, customer focus, employee involvement, process management and relations with suppliers) on the financial and operational performance of hospitals in service industry. The data of the study were collected by the questionnaire prepared in the light of published studies and the suggestions of medical and administrative staff. Medical and administrative staff were chosen as target participants that reflect perspectives of hospitals. 1069 questionnaires were answered in 6 private and 26 public hospitals in the Marmara region in Turkey. The results claim that “customer focus” affects both operational performance as well as the financial performance of hospitals more than other TQM practices. While “process management” and “customer focus” explain the variance of financial performance significantly. “Process management” does not explain variance of operational performance.

Carbon nanotubes have sparked a substantial amount of scientific and technological research due to their exceptional mechanical, physical and electrical characteristics compared to conventional materials. As a result, detailed studies on their mechanical properties have been conducted, and static and dynamic behavior of single-walled and multi-walled carbon nanotubes have been proposed using Euler-Bernoulli and Timoshenko beam models. The main objective of this paper is to study the free vibration of a Timoshenko-Ehrenfest single-walled carbon nanotube based on the nonlocal theory and taking surface effects into account. To model these effects on frequency response of nanotubes, we use Eringen’s nonlocal elastic theory and surface elastic theory proposed by Gurtin and Murdoch to modify the governing equation. A modified version of Timoshenko nonlocal elasticity theory - known as the nonlocal truncated Timoshenko beam theory - is put forth to investigate the free vibration behavior of single-walled carbon nanotubes (SWCNT). Using the Hamilton’s principle, the governing equations and the corresponding boundary conditions are derived. Finally, to check the accuracy and validity of the proposed method, some numerical examples are carried out. The impacts of the nonlocal coefficient, surface effects and nanotube length on the free vibration of single-walled carbon nanotube (SWCNT) are evaluated and the results are compared with those found in the literature. The findings indicate that the length of the nanotube, the nonlocal parameter and the surface effect all play important roles and should not be disregarded in the vibrational analysis of nanotubes. Finally, the results show how effective and successful the current formulation is at explaining the behavior of nanobeams.

The paper first compares the turn-off performance of two package solutions (3-lead vs 4-lead) in Super-Junction MOSFETs. It is commonly assumed that the better performance (lower switching losses) of the 4-lead is obtained thanks to the decoupling of the power and driving loop. On the contrary, in this work, the experimental results, circuit models, and Kirchhoff laws have shown that the turn-off improvement (lower turn-off losses) obtained by adopting the Kelvin source is due to the lower inductance of the driver loop in comparison with the power loop inductance, instead of the decoupling between these loops.

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.

Temperature is a critical factor that influences the proliferation of pathogens in hosts. The impact of temperature on pathogens is commonly explored in controlled and constant temperatures. Experiments under varying environmental temperature are becoming more frequent, however, testing every temperature scenario à la carte is unachievable. One example of this is the human pathogen Vibrio parahaemolyticus (Vp) in oysters. Here, a predictive model was developed for predicting the growth of Vp in oysters under varying ambient temperature. The model was fitted and evaluated against data from experiments studying growth and inactivation of Vp in oysters at eight constant temperatures. Once evaluated, Vp dynamics in oysters were estimated at different post-harvest varying temperature scenarios affected by water and air temperature, and different ice treatment timing. The model performed adequately under varying temperature, reflecting that (i) increasing temperature, particularly in hot summers, favors a rapid Vp growth in oysters, resulting in a very high risk of gastroenteritis in humans after consumption of a serving of raw oysters, (ii) pathogen inactivation due to day/night oscillations, and more evidently, due to ice treatments, (iii) ice treatment is much more effective limiting risk of illness when applied immediately onboard compared to dockside. The model results to be a promising tool for improving the understanding of the Vp-oyster system and support studies on public health impact of pathogenic Vp associated with raw oyster consumption. Although robust validation of the model predictions is needed, initial results and evaluation show the potential of the model to be easily modified to match similar systems where the temperature is a critical factor shaping the proliferation of pathogens in hosts.

ObjectivesThe present study is aimed at characterizing and identifying the important research trends of the application of structural equation modelling (SEM) in nursing research by bibliometric analysis, and further providing reference for nursing researchers to conduct SEM research.MethodsA descriptive bibliometric analysis of publications in the application of SEM in nursing research. Literatures were retrieved from the Web of Science (WoS) core collection database On April 30, 2022. CiteSpace 6.1.R1 and VOSviewer 16 software were used for visualization and bibliometric analysis.ResultsThe annual publication indicated an increasing trend in the future. The intellectual structures of the application of SEM in nursing researches included patient safety, cross-cultural comparison, compassion fatigue, benchmarking, patient discharge, China, psychometrics, and policy. The hotpots and development trends include job satisfaction, nursing home, and nursing student.ConclusionThe hotspots and development trends related to the application of SEM in nursing research mentioned in this study may be helpful for researchers to explore new directions in this field. The intellectual structures and development trends were found in the application of SEM in nursing researches in this study. The awareness of the clusters and bursts in this field can help nursing researchers avoid overlooking some important issues when conducting SEM, and provide nurse researchers with good practice guidelines for conducting SEM.

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.

Nowadays, great attention has been attributed to the study of runoff and its fluctuation over space and time. There is a crucial need for a good soil and water management system to overcome the challenges of water scarcity and other natural adverse events like floods and landslides, among others. Rainfall-runoff modeling is an appropriate approach for runoff prediction, making it possible to take preventive measures to avoid damage caused by natural hazards such as floods. In the present study, several data driven models, namely: Multiple linear regression (MLR), Multiple adaptive regression splines (MARS), Support vector machine (SVM), and Random Forest (RF), were used for rainfall-runoff prediction of the Gola watershed, located in the south-eastern part of the Uttarakhand. The performance of the models was evaluated based on the coefficient of determination (R2), root mean square error (RMSE), Nash-Sutcliffe efficiency (NSE), and percent bias (PBAIS) indices. In addition to the numerical comparison, the models were evaluated and their performances were evaluated base on graphical plotting, i.e., line diagram, scatter plot, Violin plot, relative error plot and Taylor diagram (TD). The comparison results revealed that the four heuristic methods gave higher accuracy than the MLR model. Among the machine learning models, the RF (RMSE (m3/s), R2, NSE, and PBIAS (%) = 6.31, 0.96, 0.94, and -0.20 during the training period, respectively, and 5.53, 0.95, 0.92, and -0.20 during the testing period, respectively) surpassed the MARS, SVM, and the MLR models in forecasting daily runoff for all cases studies. Among all four models, the RF model outperformed in the training and testing periods. It can be summarized that the RF model is best-in-class and delivers a strong potential for runoff prediction of the Gola watershed.

Featured Application: Bio-electronic devices take advantages of some specific duties of biological matter. The specific ability of some proteins to use sunlight is considered for the realization of photo-electronic devices . Here the focus is on the role of the pH, whose variations seem to affect the protein conductance

Proteolytic processing of amyloid precursor protein (APP) plays a critical role in pathogenesis of Azheimer’s disease (AD). Sequential cleavage of APP by β and γ secretases leads to generation of Aβ40 (non-amyloidogenic) and Aβ42 (amyloidogenic) peptides. Presenilin-1 (PS1) or presenilin-2 (PS2) pay a role of catalytic subunit of γ-secretase. Multiple familial AD (FAD) mutations in APP, PS1, or PS2 result in increased Aβ42:Aβ40 ratio and accumulation of toxic Aβ42 oligomers and plaques in patient brains. In this study we performed molecular modeling of APP complex with γ-secretase and analyzed potential effects of FAD mutations in APP and PS1. We noticed that all FAD mutations in APP transmembrane domain are predicted to cause an increase in the local disorder of its secondary structure. Based on structural analysis of known γ-secretase structures we proposed that APP can form a complex with γ-secretase in 2 potential conformations – M1 and M2. In conformation M1 transmembrane domain of APP forms a contact with perimembrane domain that follows the transmembrane domain 6 (TM6) in PS1 structure. In conformation M2 transmembrane domain of APP forms a contact with transmembrane domain 7 (TM7) in PS1 structure. By analyzing effects of PS1-FAD mutations on local protein disorder index, we discovered that these mutations increase conformational flexibility of M2 and reduce conformational flexibility of M1. Based on these results we proposed that M2 conformation, but not M1 conformation, of γ secretase complex with APP leads to amyloidogenic (Aβ42-generating) processing of APP. Our model predicts that APP processing in M1 conformation is favored by a curved membranes, such as membranes of early endosomes. In contrast, APP processing in M2 conformation is likely to be favored by a relatively flat memranes such as membranes of late endosomes and plasma membrane. These predictions are consistent with published biochemical analysis of APP processing at different subcellular locations. Our results suggest that specific inhibitors of Aβ42 production could be potentially developed by selectively targeting M2 conformation of γ secretase complex with APP.

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 novel statistical model i.e. the Laplace-Rician distribution, for the characterisation of synthetic aperture radar (SAR) images. Since accurate statistical models lead to better results in applications such as target tracking, classification, or despeckling, characterising SAR images of various scenes including urban, sea surface, or agricultural, is essential. The proposed Laplace-Rician model is investigated for SAR images of several frequency bands and various scenes in comparison to state-of-the-art statistical models that include K, Weibull, and Lognormal. The results demonstrate the superior performance and flexibility of the proposed model for all frequency bands and scenes.

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.

Currently, the use of numerical models for reproducing the landscape evolution of a river basin is part of the day-by-day research activities of fluvial engineers and geomorphologists. However, despite landscape modelling is based on a rather long tradition, and scientists and practitioners are trying to schematize the processes involved in the evolution of a landscape since decades, there is still the need for improving both the knowledge of the physical mechanisms and their numerical coding. The present review focuses on the first aspect, discussing the main components of a landscape evolution model and their more common schematizations, presenting possible open questions to be addressed towards an improvement of the reliability of such kind of models in describing the fluvial geomorphology.

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.

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.

The Surface Water and Ocean Topography (SWOT) mission, to be launched in 2021, will provide water surface elevations, slopes, and river width measurements for rivers wider than 100 m. In this study, synthetic SWOT data are assimilated in a regional hydrometeorological model in order to improve the dynamics of continental waters over the Garonne catchment, one of the major French catchments. The aim of this paper is to demonstrate that the sequential assimilation of SWOT-like river depths allows the correction of river bed roughness coefficients and thus simulated river depths. An extended Kalman Filter is implemented and the data assimilation strategy was applied to four experiments of gradually increasing complexity regarding observation and model error over the 1995-2000 period. With respect to a “true” river state, assimilating river depths allows the proper retrieval of constant and spatially distributed roughness coefficients with a root mean square error of 1 m1/3 s-1, and the estimation of associated river depths. It was also shown that river depth differences can be assimilated, resulting in a higher root mean square error for roughness coefficients with respect to the true river state. The last study shows how one can take into account more realistic sources of SWOT error measurements, in particular the importance of the estimation of the tropospheric water content in the process.

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.

Several studies have quantified the responses of Eucalyptus globulus plantations to weed control on its early development (2-3 years after establishment). However, long-term results of competing vegetation effects have been rarely incorporated into growth and yield models that forecast the long-term effects of reducing the intensity of competing vegetation control and its interaction with site resource availability on stem volume production close to rotation age. We compared several models predicting stand stem volume yield of Eucalyptus globulus plantations established across a water and fertility gradient growing under different intensity levels of free area of competing vegetation maintained during the first 3 years of stand development. Four sites were selected encompassing a gradient in rainfall and amount of competing vegetation. Treatments were applied at stand establishment and were monitored periodically until age 9 years. Competing vegetation control intensity levels considered 0, 5, 20, 44 and 100% weed-free cover around individual E. globulus seedlings. Maximum competing vegetation biomass production during the first growing season were 2.9, 6.5, 2.2 and 12.9 Mg ha^-1, for sites ranging from low to high annual rainfall. As expected, reductions in volume yield at age 9 years were observed as competing vegetation control intensity decreased during the first growing season. A strong relationship was established between stem volume yield loss and the intensity of competing vegetation control, the amount of competing vegetation biomass produced during the first growing season and mean annual rainfall. The slope of the relationship was different among sites and was related mainly to water and light limitations. Our results, suggest that the biomass of competing vegetation (intensity of competition) affecting site resource availability, contribute to observed long-term effects on E. globulus plantations productivity. The site with the lowest mean annual rainfall showed the highest volume yield loss at age 9 years. Sites with highest rainfall showed contrasting results related to the amount of competing vegetation biomass.

Transport biofuels derived from biogenic material are used for substituting fossil fuels, thereby abating greenhouse gas (GHG) emissions. Numerous competing conversion options exist to produce biofuels, with differing GHG emissions and costs. In this paper analysis and modelling of the long-term development of GHG abatement and relative GHG abatement cost competitiveness between crop-based biofuels in Germany is carried out. Presently dominant conventional biofuels and advanced liquid biofuels were found not to be competitive compared to the substantially higher yielding options available: sugar beet based ethanol for the short to medium term least-cost option and Substitute Natural Gas (SNG) for the medium to long term. The competitiveness of SNG was found to depend highly on the emissions development of the power mix. Silage maize based biomethane was found competitive on a land area basis, but not on an energetic basis. Due to land limitations as well as cost and GHG uncertainty, a stronger focus on the land use of crop-based biofuels should be laid in policy.

The process of modelling energy systems is accompanied by challenges inherently connected with mathematical modelling. However, due to modern realities in the 21st century, existing challenges are gaining in magnitude and are supplemented with new ones. Modellers are confronted with a rising complexity of energy systems and high uncertainties on different levels. In addition, interdisciplinary modelling is necessary for getting insight in mechanisms of an integrated world. At the same time models need to meet scientific standards as public acceptance becomes increasingly important. In this intricate environment model application as well as result communication and interpretation is also getting more difficult. In this paper we present the open energy modelling framework (oemof) as a novel approach for energy system modelling and derive its contribution to existing challenges. Therefore, based on literature review, we outline challenges for energy system modelling as well as existing and emerging approaches. Based on a description of the philosophy and elementary structural elements of oemof, a qualitative analysis of the framework with regard to the challenges is undertaken. Inherent features of oemof such as the open source, open data, non-proprietary and collaborative modelling approach are preconditions to meet modern realities of energy modelling. Additionally, a generic basis with an object-oriented implementation allows to tackle challenges related to complexity of highly integrated future energy systems and sets the foundation to address uncertainty in the future. Experiences from the collaborative modelling approach can enrich interdisciplinary modelling activities. Our analysis concludes that there are remaining challenges that can neither be tackled by a model nor a modelling framework. Among these are problems connected to result communication and interpretation.

Low levels of physical activity (PA) and sedentarism are associated with the onset of different pathologies and health problems. Regular physical activity has been linked with being beneficial to the health of the general population. Within this framework of analysis, the aim of the present study is to analyse the existing association between the time spent doing physical activity and the expressed motives for doing so, from which the first innovative aspect of the paper emerges: the use of the time spent doing PA as a study variable of the phenomenon. The data analysed come from the latest special Eurobarometer survey about the sport and physical activity done in Europe. Using an exploratory factorial analysis and a structural equations model, we were able to find a six-dimensional factorial model that explains the reasons for doing PA, demonstrating that there is no relationship between the reasons for and time spent doing PA. Therefore, motivation is not a variable that explains the time spent doing PA and another type of variable must be used to explain the phenomenon if PA is to be incentivised.

A simple underwater noise model suitable for use with explosives in the decommissioning of oil and gas subsea structures is introduced and evaluated against data from five projects in the US. The performance of the model is compared to four existing models for open water blasts, and for the severance of well conductors and piles. Simulated received underwater sound pressure levels were significantly correlated with measurements for all scenarios. The maximum total error achieved between simulations and measurements was 3.5%, suggesting that predictions are accurate to within 4% of the average measurement. A low relative bias was observed in the simulations when compared to measured values, suggesting only a small systematic underestimate (≤ 1% of average measurement) for most severance operations and a small overestimate (1.34%) for open water blasts.

Keywords: Amorphous-precipitate, Nitride, Morphological stability, Diffusion, Internal stresses, Modelling, Simulation

In this paper, the research progress on dynamic behaviors of RC structural members is reviewed from experimental, theoretical and numerical perspectives. Firstly, the basic overview, measurement methods, main conclusions and current limitations of available dynamic loading tests are presented. Then the theoretical studies on the dynamic constitutive models of RC materials, the dynamic increase factor (DIF) model for concrete and reinforcing steel and the proposed modified models of dynamic behavior parameter at the structural member level are summarized. Finally, the available modelling approach and the method for incorporating the dynamic effect in numerical simulation of RC structures are reviewed. Moreover, a brief introduction is made to the dynamic hysteretic model established on the experimental data, which provides an alternative approach to consider the dynamic effect beside the commonly used DIF method. This paper provides valuable reference for experimental studies and numerical simulations on the dynamic behaviors of RC structures, and also puts forward some issues that need to be solved in the future research works..

The Coronavirus Disease 2019 (COVID-19) is a new viral infection caused by the severe acute respiratory coronavirus 2 (SARS-CoV-2). Genomic analyses have revealed that SARS-CoV-2 is related to Pangolin and Bat coronaviruses. In this report, a structural comparison between the Sars-CoV-2 Envelope and Membrane proteins from different human isolates with homologous proteins from closely related viruses is described. The analyses here reported show the high structural similarity of Envelope and Membrane proteins to the counterparts from Pangolin and Bat coronavirus isolates. However, the comparisons have also highlighted structural differences specific of Sars-CoV-2 proteins which may be correlated to the cross-species transmission and/or to the properties of the virus. Structural modelling has been applied to map the variant sites onto the predicted three-dimensional structure of the Envelope and Membrane proteins.

The mantle mass flow interconnected with the process of Glacial Isostatic Adjustment (GIA) and the reformation of the Earth’s crust constantly perturbs the observed gravity field towards a hypothetic isostatic state. We analyse the temporal changes of the gravity field from the GRACE data, using different mathematical and/or statistical methods to detect the GIA amidst other gravity signals. A number of gravimetric post-glacial land uplift rate (LUR) modelling methods are investigated and compared with the data from a total number of 515 GPS stations and preferred GIA forward models in Fennoscandia and North America. We investigate three mathematical methods, namely regression, principal component, and independent component analysis (ICA) to extracting the GIA signal from the GRACE monthly geoid heights. We use some regularization techniques to exploit the GRACE monthly data to their maximum spatial resolution and to increase the Signal to Noise Ratio of their short wavelengths. Near the centres of the study areas the gravimetric LUR model using the fast-ICA algorithm of Hyvärinen and Oja (2000) is shown to be in a complete agreement with the GPS data and the predictions of the GIA forward models, and for the whole areas, subject to epeirogeny movement of the two regions, their discrepancies reach to the extrema at -1.8 and +3.3, and -4.5 and +7.5 mm/a, respectively. We show that the largest discrepancies between the gravimetric model using the ICA method and the GIA forward model, occur for the sub-regions likely collocated with strong ice mass change signals.

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.

The ability to identify and rank risk is essential for efficient and effective supervision of financial service firms, such as banks and insurers. Risk ranking ensures limited resources are allocated where they are most needed. Today, automatic risk identification within insurance supervision primarily relies on quantitative metrics based on numerical data (e.g. returns). The purpose of this work is to assess whether Natural Language Processing (NLP) and cognitive networks can achieve similar automated risk ranking and identification by analysing textual data, i.e. NIDT=829 investor transcripts from Bloomberg. To this aim, this work explores and tunes 3 NLP techniques: (1) keyword extraction enhanced by cognitive network analysis; (2) valence/sentiment analysis; and (3) topic modelling. Results highlight that keyword analysis, enriched by term frequency-inverse document frequency scores and semantic framing through cognitive networks, could detect events of relevance for the insurance system like cyber-attacks or the COVID-19 pandemic. Cognitive networks were found to highlight events that related to specific financial transitions: The semantic frame of "climate" grew in size by +538% between 2018 and 2020 and outlined an increased awareness that agents and insurers expressed towards climate change. A lexicon-based sentiment analysis achieved a Pearson’s correlation of ρ=0.16 (p&lt;0.001,N=829) between sentiment levels and daily share prices. Although relatively weak, this finding indicates that insurance jargon is insightful to support risk supervision. Topic modelling is considered less amenable to support supervision, because of a lack of results’ stability and an intrinsic difficulty to interpret risk patterns. We discuss how these automatic methods could complement existing supervisory tools in automated risk ranking.

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.

Addressing within field spatial variability for nitrogen management to avoid over and under-use of nitrogen is crucial for optimizing crop productivity and ensuring environmental sustainability. In this study we investigated the economic, environmental and agronomic benefits of variable rate nitrogen application in potato (Solanum tuberosum). An online visible and near infrared (vis-NIR) spectroscopy sensor we utilized to predict soil moisture content (MC), pH, total organic carbon (TOC), extractable phosphorus (P), potassium (K), magnesium (Mg), and cation exchange capacity (CEC) using a partial least squares regression (PLSR) models. The crop's normalized difference vegetation Index (NDVI) from Sentinel-2 satellite images was incorporated to online measured soil data to derive fertility management zones (MZs) maps, after homogenous raster and clustering analyses. The MZs maps were categorized into high fertile (VR-H), medium-high fertile (VR-MH), medium-low fertile (VR-ML), and low fertile (VR-L) zones. A parallel strip experiment compared variable rate nitrogen (VR-N) with uniform rate (UR) treatments, adjusting nitrogen levels based on fertility zones as: 50% less for VR-H, 25% less for VR-MH, 25% more for VR-ML, and 50% more for VR-L zones compared to the UR treatment. Results showed that the VR-H zone received a 50% reduction in N fertilizer input and demonstrated a significantly higher crop yield compared to the UR treatment. This implies a potential reduction in negative environmental impact by lowering fertilizer costs while maintaining robust crop yields. In total, the VR -N treatment received an additional 1.2 Kg/ha of nitrogen input, resulting in a crop yield increase of 1.89 tons/ha. The relative gross margin for the VR-N treatment compared to the UR treatment 374.83 €/ha, indicating substantial profitability for the farmer. To further optimize environmental benefits and profitability, additional research is needed to explore site-specific application of all farm resources through precision agricultural technologies.

Social communication skills, especially eye contact and joint attention, are highly impaired in autism spectrum disorder (ASD) and predict functional outcomes. Applied Behavior Analysis is one of the best evidence-based treatments for ASD, but it is not accessible to most families in low- and middle-income countries (LMICs) as it is a costly and intensive and needs to be delivered by highly specialized professionals. Parental training has emerged as an effective alternative. The aim of this study was to test the efficacy of a parental intervention group via video modeling to acquire eye contact and joint attention. Four graded measures of eye contact and joint attention (full physical prompt, partial physical prompt, gestural prompt, and independent) were assessed in 34 children with ASD and intellectual disability (ID). There was a progressive reduction in the level of prompt required over time to acquire eye contact and joint attention, and a positive correlation between the time of exposure to the intervention and acquisition of the abilities. This parent training using video modelling to teach eye contact and joint attention skills to children with ASD and ID is a low-cost intervention that can be applied in low- resource settings.

Lysophosphatidic acid (LPA) is a promising biomarker candidate to screen for ovarian cancer (OC) and potentially stratify and treat patients according to disease stage. LPA is known to target actin-binding protein gelsolin that is a key regulator of actin filament assembly. Previous studies have shown that the phosphate headgroup of LPA alone is inadequate to bind to the short chain of amino acids in gelsolin known as the PIP2-binding domain. Thus, the molecular-level detail of the mechanism of LPA binding is poorly understood. Here, we model LPA binding to the PIP2-binding domain of gelsolin in the gelsolin-actin complex through extensive ten microsecond atomistic molecular dynamics (MD) simulations. We predict that LPA binding causes a local conformational rearrangement due to LPA interactions with both gelsolin and actin residues. These conformational changes are a result of the amphipathic nature of LPA, where the anionic phosphate, polar glycerol and ester groups, and lipophilic aliphatic tail mediate LPA binding via charged electrostatic, hydrogen bonding, and van der Waals interactions. The negatively-charged LPA headgroup binds to the PIP2-binding domain of gelsolin-actin while its hydrophobic tail is inserted into actin, creating a strong LPA-insertion pocket that weakens the gelsolin–actin interface. The computed structure, dynamics, and energetics of the ternary gelsolin–LPA–actin complex confirms that a quantitative OC assay is possible based on LPA-triggered actin release from the gelsolin-actin complex.

To prevent, mitigate and treat movement impairments, we need to recognize early signs of decline and understand how to best compensate for limitations. The mechanisms leading to movement impairments are complex, overlapping, and interdependent and the fields of biomechanics, motor control, and physiology must be combined to understand these mechanisms. This article introduces CaReMoOC, a framework incorporating neuromusculoskeletal capacity (accumulation of neuromusculoskeletal resources over the lifespan), reserve (task-specific difference between capacity and task demand), movement objectives (considerations made to plan a movement), and compensation (use of NMSK resources to respond to the task demand). The framework is demonstrated for healthy ageing, providing an overview of age-related capacity decline (neural, skeletal, muscular system) and shifted weighting of movement objectives (energy, pain, stability, speed) relevant for biomechanics and motor control. Two forms of compensation are Compensation for Capacity, when capacity does not meet the task demands, and Compensation for Movement Objectives, when the movement is changed due to for example a fear of falling. Understanding the interrelationships between decline in the variables within capacity and the effect on compensation strategies will provide benefit in preventing mobility impairments and will support clinicians in their rehabilitation practice.