Several chemistry-climate models (CCM) underestimate the total column ozone (TCO) over the polar region in the Southern Hemisphere during wintertime. To evaluate potential causes of the problem, we exploit CCM SOCOLv3 to study the TCO over Antarctica sensitivity to the: (1) photo-dissociation rates of ozone for large solar zenith angles; (2) rates of the stratospheric heterogeneous reactions, and (3) intensity of the meridional flux into the polar regions due to sub-grid scale mixing processes in the model. Comparisons of the model results with the satellite-based IASI (Infrared Atmospheric Sounder Interferometer) sensor measurements showed that the most important processes for the improvement of the polar ozone simulation results are photolysis and horizontal mixing. The reasonable tuning of these factors has allowed us to improve the model representation of the ozone annual cycle over the southern polar region. The proposed increase of the horizontal mixing can be recommended for the CCMs with relatively low horizontal resolution.

The representation of aerosols in climate-chemistry models is important for air quality and climate change research, but it can require significant computational resources. To overcome this, simpler modules such as modal aerosol modules with three lognormal modes (MAM3) can be used. In this study, the coupling of the Carbon Bond Mechanism, version Z (CBMZ), and MAM3 chemistry modules in WRF-CAM5 was improved by adding biomass-burning emissions to both gas- and particle-phase chemistry and incorporating a conversion mechanism between volatile organic compounds (VOCs) and secondary organic carbons (SOCs). The study conducted six simulations over the western U.S. and northeastern Pacific region and compared the model’s performance with observational benchmarks such as reanalysis, ground-based, and satellite data. The results showed that the model with enhanced chemistry capabilities had a 31% and 58% reduction in root-mean-square errors (RMSE) for black carbon (BC) and organic carbon (OC) surface concentrations, respectively. The earlier release of the WRF-CAM5 version had two deficiencies that were addressed in this study. This research highlights the importance of accurate aerosol representation in climate-chemistry models for improving accuracy and reducing errors in simulations.

We propose a geographical time-space model extending time-space relief cartography introduced by Mathis and L’Hostis [,,,]. The novelty of the model resides in the use of cones to describe the terrestrial surface instead of graph faces, and in the use of curves instead of broken segments for edges. The approach lies a the intersection of two domains involving graphic representation: cartography, and three dimensional computer graphics. We implement the model on the Chinese space. The Chinese geographical time-space of the reference year 2006 is produced by the combination and the confrontation of the fast air transport system and of the 7.5 times slower road transport system. Slower, short range flights are represented as curved lines above the earth surface with longer length than the geodesic, in order to account for a slower speed. The very steep slope of cones expresses the relative difficulty of crossing terrestrial time-space, as well as the comparably extreme efficiency of long-range flights for moving between cities. Finally, the whole image proposes a coherent representation of the geographical time-space where fast city to city transport is combined with slow terrestrial systems that allow to reach any location.

On the primitive Earth, both L- and D-amino acids would have been present. However, only L-amino acids are essential blocks to construct proteins in modern life. To study the relative stability of homochiral and heterochiral peptides, a variety of computational methods were employed. 10 prebiotic amino acids (Gly, Ala, Asp, Glu, Ile, Leu, Pro, Ser, Thr, and Val) were previously determined by multiple previous meteorite, spark discharge, and hydrothermal vent studies. We focused on what had been reported as primary early Earth polypeptide analogs: 1ARK, 1PPT, 1ZFI, and 2LZE. Tripeptide composed of only Asp, Ser, and Val exemplified that different positions (i.e., N-terminus, C-terminus, and middle) made a difference in minimal folding energy of peptides, while the classification of amino acid (hydrophobic, acidic, or hydroxylic) did not show significant difference. Hierarchical cluster analysis for dipeptides with all possible combinations of the proposed 10 prebiotic amino acids and their D-amino acid substituted derivatives generated five clusters. Prebiotic polypeptides were built up to test the significance of molecular fluctuations, secondary structure occupancies, and folding energy differences based on these clusters. Most interestingly, among 129 residues, mutation sensitivity profiles presented that the ratio of more stable to less stable to equally stable D-amino acids was about 1:1:1. In conclusion, some combinations of a mixture of L- and D-amino acids can act as essential building blocks of life. Peptides with α-helices, long β-sheets, and long loops are usually less sensitive to D-amino acid replacements in comparison to short β-sheets.

A mathematical expression to describe cation absorption of root is expressed with simulation results. The root cells selectively emit H+ ions with active transport consuming ATPs to establish electrical gradient. The gradient promotes external positive ions to flow into the roots, while carries negatively charged particles with symport. In this paper, a mathematical model whose independent variables are the concentrations of external and internal cation is presented. This differential equation is induced from Ohm’s law. The equation has terms for plant physiology, ion’s physical and electrical properties, growth of plant, and interaction between the root and the surroundings. Simulation showed that the physiology-related coefficient has important role on nutrition absorption.

This review considers the generation of relatively simple biomolecules, e.g., primary amino acids, resulting from the rapid collapse of bubbles in aqueous solutions containing various, low molar mass, gases. Some of the possible primary reactions occurring to produce the biomolecules are introduced and discussed. A brief discussion is included on the possible involvement of hydrodynamic cavitation, at the primordial seashore, as the initiating processes for the formation of the first organic molecules on prebiotic earth and the origins of life on Earth some 4 billion years ago.

Fostering fruitful collaboration between chemistry and physics scholars, the analysis of the differences in the practical approach to single atoms in chemistry and in physics affords a number of conceptual outcomes pointing to a more balanced relationship between chemistry and physics.

Earth-abundant transition metals like iron, nickel, copper, molybdenum, and vanadium have been identified as essential constituents of the cellular gas metabolism in all kingdoms of life. Associated with biological macromolecules, gas-processing metalloenzymes (GPMs) are formed that catalyse a variety of redox reactions. This includes the reduction of O₂ to water by cytochrome c oxidase (‘complex IV’), the reduction of N₂ to NH₄ by nitrogenase, as well as the reduction of protons to H₂ (and oxidation of the later) by hydrogenase. GPMs perform at ambient temperature and pressure, in the presence of water, and often extremely low educt concentrations, thus serving as natural examples for efficient catalysis. Facilitating the design of biomimetic catalysts, biophysicist thrive to understand the reaction principles of GPMs making use of various techniques. In this perspective, I will introduce Fourier-transform infrared spectroscopy in attenuated total reflection configuration (ATR FTIR) for the analysis of GPMs like cytochrome c oxidase, nitrogenase, and hydrogenase. Infrared spectroscopy provides information about the geometry and redox state of the catalytic cofactors, the protonation state of amino acid residues, the hydrogen-bonding network, and protein structural changes. I developed an approach to probe and trigger the reaction of GPMs by gas exchange experiments, exploring the reactivity of these enzymes with their natural reactants. This allows recording sensitive ATR FTIR difference spectra with seconds time resolution. Finally yet importantly, infrared spectroscopy is an electronically non-invasive technique that allows investigating protein samples under biologically relevant conditions, i.e., at ambient temperature and pressure, and in the presence of water.

Multicomponent reactions (MCRs) have been used for more than a century; since their discovery in 1850 by Strecker. To date, MCRs route is regarded as a beneficial strategy due to its capacity to quickly produce molecular diversity and structural complexity of interest for a variety of applications. Despite having famous MRCs such as the Ugi, Passerini, Biginelli, and Hantzsch, this re-view portrays the importance of MCRs in the synthesis of desired products towards applications such as medicinal purposes, sustainable chemistry, and polymerisation. MCRs provide ad-vantages such as reducing the number of sequential multiple reactions to one step, atom economy, recyclable catalysts, mild conditions, preventing waste and reduce solvent use.

Due to metal leaching and poor catalyst stability, the chemical industry’s fine chemical and pharmaceutical sectors have been historically reluctant to use supported transition metal catalysts to manufacture fine chemicals and active pharmaceutical ingredients. With the advent of new generation supported metal catalysts and flow chemistry, we argue in this study, this situation is poised to quickly change. Alongside heterogenized metal nanoparticles, both single-site molecular and single-atom catalyst will become ubiquitous. This study offers a critical outlook taking into account both technical and economic aspects.

We use a regional scale photochemical transport model to investigate the surface concentrations and column integrated amounts of ozone (O3) and nitrogen dioxide (NO2) during a pollution event that occurred in the St. Louis metropolitan region in 2012. These trace gases will be two of the primary constituents that will be measured by TEMPO (Tropospheric Emissions: Monitoring of Pollution), an instrument on a geostationary platform, which will result in a dataset that has hourly temporal resolution during the daytime and ~4 km spatial resolution. Although air quality managers are most concerned with surface concentrations, satellite measurements provide a quantity that reflects a column amount, which may or may not be directly relatable to what is measured at the surface. Our model results provide reasonably good agreement with observed surface O3 concentrations (correlation coefficients ranging from 0.69 to 0.87 at each of the nine monitoring stations in the St. Louis region), which is the only trace gas dataset that can be used for verification. The model shows that a plume of O3 extends downwind from St. Louis and contains an integrated amount of ozone of ~ 16 Dobson Units (DU; 1 DU = 2.69 x 1016 molecules cm-2), an amount lower than what was observed during two massive pollution episodes in the 1980s. Based on the smaller isolatable emissions coming from St. Louis, this quantity is not unreasonable, but may also reflect the reduction of photochemical ozone production due to the implementation of emission controls that have gone into effect since the 1980s.

This paper shows the development of a numerical analysis model, which enables the calculation of the cargo transport capacity of a vehicle that circulates through a vacuum tube at high speed, whose effectiveness in transport is analyzed. The simulated transportation system is based on vehicles moving in vacuum tubes at high speed, a concept commonly known as Hyperloop, but assuming the vehicles for cargo containers. For the specific vehicle proposed, which does not include a compressor and levitates on magnets, the system formed by the vehicle and the vacuum tube has been conceptually developed, establishing the corresponding mathematical relationships that define its behavior. To properly model the performance of this transport system, it has been necessary to establish the relationships between the design variables and the associated constraints, such as the Kantrowitz limit, aerodynamics, transport, energy consumption, etc. Once the model was built and validated, it was used to analyze the effects of the variation of the number of containers, the operating speed and the tube length, considering the total and specific consumption of energy. Once the most efficient configuration was found regarding energy consumption and transport effectiveness, the complete system was calculated. The results obtained constitute a first approximation for the pre-design of this transport system and the built model allows different alternatives to be compared according to the design variables.

The path towards decarbonization requires a progressive adaptation of all refrigeration systems, but only stationary ones have been intensely studied to improve their environmental performance. However, refrigerated transport is a vital piece of the cold chain, and it must be considered in the green transition. In this paper, we propose a model for a hybrid refrigerated van that includes photovoltaic panels and electric batteries to decrease total greenhouse gas emissions from the engine. Thermal, electrical, and battery sub-models are considered and integrated into the comprehensive hybrid solar-powered refrigerated van model. Different technologies are compared in economic terms, including Lithium and Lead-acid batteries and three different types of photovoltaic panels. The model was validated regarding van fuel consumption, showing a 4% deviation. Single and multiple delivery scenarios are considered to assess the energetic, economic, and environmental benefits. Monthly CO2,e emissions could be reduced to 20% compared to a standard refrigerated van. Despite the environmental benefits provided by this sustainable solution, the payback period is still too long (above 20 years) because of the necessary investment to adapt the vehicle and considering fuel and electricity prices currently.

Reactions in water between the Cu2(µ-EGTA) chelate (EGTA = ethylene-bis(oxyethyleneimino)tetraacetate(4-) ion) and 2,6-diaminopurine (Hdap) in molar ratios 1:1 and 1:2 yield only blue crystals of the ternary compound [Cu4(μ-EGTA)2(μ-H(N3)dap)2(H2O)2]·7H2O (1) that has been studied by single crystal X-ray diffractometry, various physical methods (thermal stability, spectral and magnetic properties), as well as DFT theoretical calculations. In the crystal, uncoordinated water is disordered. The tetranuclear complex molecule also has some irrelevant disorder in an EGTA-ethylene moiety. In the complex molecule, both bridging organic molecules act as binucleating ligands. There are two distorted five- (type 4+1) and two six- (type 4+1+1) Cu(II) centres. Each half EGTA acts as a tripodal tetradentate Cu(II) chelator, with mer-NO2+O(ether, distal) conformation. Hdap exhibits the tautomer H(N3)dap, with the dissociable H-atom on its less basic N-heterocyclic atom. These features favour the efficient cooperation between Cu-N7 or Cu-N9 bonds with appropriate O-EGTA atoms, as N6-H···O or N3-H···O interligand interactions respectively. Bridging role of both organics determines the tetranuclear dimensionality of the complex in 1. In this crystal, such molecules associate in zig-zag chains, built by alternating ,-interactions between the five- or six-atom rings of Hdap ligands of adjacent molecules. DFT theoretical calculations (using two different theoretical models and characterized by the quantum theory of “atoms in molecules”) reveal the importance of these ,-interactions between Hdap ligands, as well as that corresponding to the referred hydrogen bonds in the contributed tetranuclear molecule.

Mineral dust is one of the most important aerosol in mass over the world, affecting health and dynamics. This aerosol is mainly emitted over arid areas but may be long-range transported, impacting the local budget of air quality in many cities. While models were extensively used to study a single specific event, or making a global analysis at coarse resolution, the goal of our study is to simultaneously focus on several areas - Europe, North America, Central Asia, East China and the Caribbean area - for a one month period, March 2014, avoiding any parameter fitting to better simulate a given dust outbreak. The simulation is performed for the first time with the hemispheric version of the CHIMERE model, with a horizontal resolution of 10km. In this study, an overview of several simultaneous dust outbreaks over the north hemisphere is proposed to assess the capability of such modelling tools to predict dust pollution events. A quantitative and qualitative evaluation of the most striking episodes is presented with comparisons to satellite data, ground based Particulate Matter and calcium measurements. Despite some overestimation of dust concentrations far from emission areas, the model is able to simulate the timing of the arrival of dust outbreaks on observational sites. For instance, several spectacular dust storms in the US and China are perfectly captured by the models. The high resolution allows to better describe and understand the orographic effects and the long-range transport of dust plumes.

The virtual airport hub business model is an innovative solution supported by digital technologies, the implementation of which in continental air transport may lead to a reduction in energy consumption and to a reduction in greenhouse gas emissions. The prerequisites for the implementation of the described solution are: striving to implement the GHG emission reduction strategy laid out in the Paris Agreement (2015) and the European Green Deal (2019) as well as the EU digitalization strategy (2020). The use of predictive analitics to identify the mobility needs of population and operational capabilities of the sector, gives an opportunity to plan travel flows and to create an appropriate set of direct connections among regional airports every day. The results of the analysis of data from 2019 on the amount of energy consumption and GHG emissions indicate that in Europe, it would be possible to achieve reduce GHG emissions by 5% without reducing the number of passengers using air transport. The study was prepared after conducting literature studies, data analysis and using the method of formulating scenarios. The proposed solution has the features of an innovative business model, the implementation of which allows for obtaining more favorable effects using already available resources.

Removing one key barrier to the industrial uptake of green chemistry and nanocatalysis in the fine and specialty chemical industry requires to fill an ongoing “talent shortage” via expanded chemistry education. In this study we show how the use of hybrid sol-gel catalysts to synthesize fine chemicals and active pharmaceutical ingredients in flow chemistry reactors illustrates new ideas to reshape chemistry education based on recent research outcomes, visualization and digital tools. Several lessons learned from the industrial and academic utilization of these materials in continuous-flow conversions conclude the study.

The air transport industry has experienced important transformations over the last decades, despite its continuous global trend of growth. After air transport liberalization process, the present market situation depicts a reduced number of large hub & spoke airlines and an important number of so-called low-cost carriers (LCC). One may wonder why airlines that were once thriving and profitable before liberalization have disappeared, some even recently amid an expansion in demand. To answer that question and others related to it, this paper proposes a management model focused on the airline business, putting in relation the main variables defining the business behavior of an airline. The lessons learned from the past, and the solutions gathered from the model related with, will provide a sound basis to address the new challenges for the next years to come, as it is the case of the new environmental regulations focused on the air transport decarbonization.

The study assessed the changes in the quality and physical and chemical parameters of apples of four cultivars (‘Gala’, ‘Idared’, ‘Topaz’, ‘Red Prince’) subjected to mechanical vibrations during transport under model conditions and after storage (shelf-life). Quality changes in apples were evaluated based on skin and flesh colour, total soluble solids, dry matter, firmness, titratable acidity, pH value, total polyphenol content and antioxidant capacity. The applied vibrations at a frequency of 28 Hz caused changes in the above parameters, which were visible also after storage and depended on cultivar, but did not show any clear trend or direction. Skin colour varied whereas flesh colour remained stable. Vibrations resulted in a decrease in firmness. The greatest stability of quality parameters, the highest content of bioactive compounds and the highest antioxidant capacity were observed for ‘Red Prince’ and ‘Topaz’ apples – this refers to the control and treated samples before and after storage. However, total polyphenol content and antioxidant capacity increased in all studied cultivars as a result of vibrations and storage, which suggests that 28 Hz mechanical vibrations and short-term cold storage did not reduce the health promoting potential of the apples.

A hand-held laser-induced breakdown spectroscopy device was used to acquire spectral emission data from laser-induced plasmas created on the surface of cerium-gallium alloy samples with Ga concentrations ranging from 0 to 3 weight percent. Ionic and neutral emission lines of the two constituent elements were then extracted and used to generate calibration curves relating the emission line intensity ratios to the gallium concentration of the alloy. The Ga I 287.4 nm emission line was determined to be superior for the purposes of Ga detection and concentration determination.A limit of detection below 0.25% was achieved using a multivariate regression model of the Ga I287.4 nm line ratio versus two separate Ce II emission lines. This LOD is considered a conservative estimation of technique’s capability given the type of the calibration samples available and low power( 5 mJ per 1 ns pulse) and resolving power (λ/∆λ= 4000) of this handheld device. Nonetheless, the utility of the technique is demonstrated via a detailed mapping analysis of the surface Ga distribution of a Ce-Ga sample which reveals significant heterogeneity resulting from the sample production process.

We develop a machine learning (ML) approach for improving the accuracy of the horizontal dis-tribution of the aerosol optical depth (AOD) simulated by the CHIMERE chemistry-transport model over Northern Africa using Moderate-Resolution Imaging Spectroradiometer (MODIS) AOD satellite observations. These observations are used during the training phase of the ML method for deriving a regional bias correction of AODs simulated by CHIMERE. The results are daily maps of regional bias corrected AODs with full horizontal coverage over Northern Africa. We test four types of ML models: multiple linear regression (MLR), random forests (RF), gradi-ent boosting (XGB), and multiple layer perceptron networks (NN). We perform comparisons with satellite and independent ground-based observations of AOD that are not used in the training phase. They suggest that all models have overall comparable performances with a slight advantage of the RF model which expresses less spatial artifacts. While the method slightly underestimates the very high AODs, it significantly reduces biases and absolute errors, and clearly enhances linear correlations with respect to independent observations. This im-provement for deriving the AOD is particularly relevant for high dust pollution regions like the Sahara Desert, which dramatically lack ground-based measurements for validations of chemis-try-transport modeling which currently remains challenging and imprecise.

Human-Computer Interaction, including technology-aided instruction, is beginning to focus on virtual reality (VR) technology due to its ability to support immersive learning, teaching through simulation, and gamification of learning. These systems can deliver high-level multisensory learning experiences that are important in the teaching of many subjects, especially those involving abstract concepts or requiring spatial skills, such as organic chemistry. Haptic experiences with VR, however, remain a challenge. In addition, development have focused on general entertainment/gaming; VR systems in chemistry implement simulations of the chemistry laboratory and other advanced systems whereas those that support safe, game-like, immersive and multisensory learning of organic chemistry with haptics at pre-university education levels are scarce. We developed the VR Multisensory Classroom (VRMC) as an immersive learning environment within a VR head-mounted display, where learners employ hand movements to build hydrocarbon molecules and experience haptic feedback through gloves with built-in sensors and hand-tracking with the Leap Motion system. We report here the evaluation of the first prototype by learners from diverse backgrounds who reported on the ability of the VRMC to support high engagement, motivation, interest and organic chemistry learning as well as diverse learning styles. The VRMC is a novel VR classroom that supports immersive learning in molecular organic chemistry with haptics for multisensory learning.

Atmospheric turbulence, which produces chaotic motions in the planetary boundary layer, can inhibit mixing between fast-reacting species produced or released at different locations. This segregation process modifies the effective rate at which reactions occur between these species, and are not appropriately accounted for in coarse resolution models since these models assume complete mixing of tracers within each gridbox. Here we present a few examples of LES-based simulations applied to chemically reactive species in a forested area with high emissions of biogenic hydrocarbons, an urban area rich in anthropogenic emissions; and a maritime area with high emissions of reduced sulfur species.

A microwave assisted method for synthesis of 2-substituted benzimidazoles has been developed. The combination of molar ratio N-phenyl-o-phenylenediamine:benzaldehyde (1:1) using microwave irradiation and only 1% mol of Er(OTf)3 provide an efficient, environmental and mild access to a diversity of benzimidazoles under solvent-free conditions.

This review presents an updated overview of research concerning Leishmania protein structures, primarily sourced from the Protein Data Bank (PDB), that play a role in the metabolic pathways of the Leishmania parasite. Furthermore, we assess the current progress in the identification and development of bioactive chemical agents aimed at addressing this substantially overlooked tropical disease. We have analyzed experimental data obtained from in vitro, in vivo and in silico sources. This data has been categorized into four main areas: a) vector taxonomy and geographic distribution; b) parasite taxonomy and geographic distribution; c) enzymatic functions of proteins engaged in parasite/host interactions throughout various developmental stages (such as oxidoreductases, transferases, hydrolases, lyases, isomerases, ligases, and cytokines); and d) established and experimental treatments employing bioactive chemical compounds. Our objective is to establish a foundational point of reference for research efforts concentrating on the elucidation of interaction mechanisms and the processes of ligand-protein activation/inactivation, specifically linked to Leishmania infections. Consequently, we emphasize enzymes recognized for their involvement in the biochemical pathways incited during Leishmania infection episodes. This review encapsulates the current understanding, offering insights to inform and direct future explorations aimed at targeting proteins and pathways to enhance the management of Leishmania-related diseases.

The estimation of the efficiency of road transport vehicles remains a significant problem for contemporary transport companies, as the technological process is influenced by numerous stochastic impacts, such as demand stochasticity, road conditions uncertainty, transport market fluctuations, etc. To consider the uncertainty related to the estimation of the vehicles’ fleet efficiency, we propose a fuzzy-logic approach, where the efficiency of a given vehicle is described by a membership function. The efficiency of the whole fleet and its rational structure in that case can be evaluated as a fuzzy set. To demonstrate the developed approach, we depict a case study of using cargo vehicles for deliveries of agricultural products in the Republic of Kazakhstan. The numeric results are presented for the selected models of vehicles that a transport company uses to service a set of clients located in Northern Kazakhstan.

Densimetric Froude (Fr) is the minimum velocity required to prevent sediment deposition in pipes. Prediction of Fr is of utmost importance in numerous applications in civil engineering. In this paper through using a new hybrid method. Genetic Algorithm (GA) is used for optimum selection of membership functions of Adaptive Neuro-Fuzzy Inference System (ANFIS), and Singular Value Decomposition (SVD) method is used to compute the linear parameters of ANFIS’s results section (ANFIS-GA/SVD). Also, two different target functions are known as training error (TE) and prediction error (PE) by Pareto curve, the trade-off between these functions is selected as the optimal modeling point. First, different models will be presented using the parameters affecting Fr prediction, classifying them in different groups; then the Fr parameter will be predicted for all the different models through utilizing three different sets of data and the ANFIS-GA/SVD technique. The results of the models indicate that the best Fr prediction is obtained when independent parameters such as volumetric sediment concentration (CV), ratio of median diameter of particle size to pipe diameter (d/D), ratio of median diameter of particle size to hydraulic radius (d/R) and overall friction factor of sediment (λs) use as input variables in prediction of Fr. A sensitivity analysis is also conducted for the purpose of examining the effect of each of the dimensionless parameters on Fr prediction accuracy. Comparing the results of the suggested models with the existing regression-based equations shows that ANFIS-GA/SVD (R²=0.986, MAPE=4.397, RMSE=0.206, SI=0.053, ρ=0.026, BIAS=-0.025) is more accurate than the rest of the models.

The research was conducted in the Kırklareli stream, which flows southwest through the city of the same name toward the village of Kavaklı. The aim of the study is to evaluate water analysis results and assess the potential that the European Union drinking water standard for lead can be achieved in the Kırklareli stream by reliance on the low solubility of lead phosphate minerals. The present study used Visual MINTEQ 3.1 for all water chemistry simulations. The European Union drinking water standard for lead, which is 10 μg L⁻¹, is exceeded at least once and as many as three times at seven of the ten sites during the 2018 sampling season. Although the database solubility of hydroxypyromorphite is exceeded in most samples, it appears this may be the result of major ion substitutions in the hydroxypromorphite that forms in the Kırklareli stream which increases the effective solubility of lead in the stream.

Cheese consumption provides humans with minerals, proteins, carbohydrates, and vitamins. In Mexico, several cheese varieties are produced, each with its texture, scent, and flavor. The artisanal cheeses made in the states of Tabasco and Chiapas —including, among others, the varieties named crema (cream), doble crema (double cream), oaxaca, panela, fresco, bola, poro, Cotija, and asadero— have a high demand in the domestic and foreign markets. The intensification of anthropic activity in these states causes an increased emission to the environment of contaminants like heavy metals, which could reach human foodstuffs through the food chains. In particular, heavy metal contents in cheeses consumed daily by these states' local population might represent a public health risk. Because of that, our objectives in this work were to determine the concentrations of lead, cadmium, nickel, copper, zinc, and iron in artisanal cheeses produced in the states of Tabasco and Chiapas, and to determine the values of the Hazard Quotient (HQ), Total Hazard Quotient (THQ), and Cancer Risk Total (CRT) for adult and young men and women. The results of our analyses of cheese samples from the states of Tabasco and Chiapas showed that the average concentrations (mg kg-1) of cadmium (0.0023±0.002, 0.0023±0.002 mg kg-1, respectively for each state), lead (0.0047±0.00, 0.0051±0.002), nickel (0.0039±0.0046, 0.0031±0.0039), copper (0.0199±0.021, 0.0202±0.022), zinc (0.1611±0.18, 0.194±0.21), and iron (61.84±4.23, 65.76±6.61 mg kg-1), the first three values lower than the limits established by the FAO/WHO and Codex Alimentarius. The value of THQ that we obtained was less than one, and that of CRT was within the limits established by the US-EPA, which means that the consumption of artisanal cheeses from Tabasco and Chiapas by humans does not imply a risk of disease or cancer.

Chemistry is the last natural science discipline to embrace prepublishing, namely the publication of non-peer reviewed scientific articles on the internet. After a brief insight into the origins and the purpose of prepublishing in science, we conduct a concrete analysis of the concrete situation, aiming at providing an answer to several questions. Why the chemistry community has been late in embracing prepublishing? Is this in relation with the slow acceptance of open access publishing by the same community? Will prepublishing become a common habit also for chemistry scholars?

Given the persistence of microplastics in the environment and their potential toxicity to ecosystems, understanding of likely microplastic accumulation ‘hotspots’ in rivers is urgently needed. To contribute to this challenge, this paper reports results of a microplastic survey from a heavily urbanised catchment, the River Tame, which flows through the city of Birmingham, UK. All sediment sampled was found to contain microplastics with an average abundance of 165 particles kg-1. While urban areas generally have a greater abundance of microplastics as compared with rural, there is no simple relationship between microplastic numbers and population density or proximity to wastewater treatment sites. The greatest change in microplastic abundance was due to the presence of a lake along the course of the River Tame i.e. on entering the lake flow velocities are reduced which promotes the deposition of fine sediment and potentially microplastics. This suggests that the greatest concentrations of microplastics will not be found in-channel but rather on the floodplain and other low velocity environments such as meander cutoffs. We also identified a new mechanism of microplastic fixation in freshwater environments through ecological engineers, specifically caddisfly that incorporated microplastics into their casing. These results highlight the need to explore further hydrodynamic and ecological impacts on microplastics fate and transport in rivers.

Over the years, researchers have been studying the effect of weather and context data on the transport mode choice. The majority of these works are based on survey data, however the accuracy of their findings relies on how respondents give accurate and honest answers. In this paper, the potential of using GPS trajectories as an alternative to travel surveys in studying the impact of weather and context data on transport mode choices is investigated in Beijing city. In the analysis, we apply both descriptive and statistical models such as the MNL and MNP models. Our findings indicate that temperature has the most prominent effect among weather conditions. For instance, for temperatures greater than 25 °C, the walking share increases by 27% and the bike share reduces by 21%, which is line with the results from several survey studies. In addition, the evidence of government policy on transport regulation is revealed when the air quality becomes hazardous as people are encouraged to use environmentally friendly travel mode choices such as the bike instead of the bus and car, which are known CO2 emitters. Moreover, due to a series of traffic restrictions introduced by the Beijing government during the 2008 summer Olympics, a decrease of 17.5% in the car share and an increase of 13% and 10% in the walking and bus shares, respectively are observed. These findings provide a scientific basis for effective transport regulation and planning purposes.

Breaching and liquefaction are two types of coastal flow slides proposed in the literature. While their final results are similar, liquefaction and breaching failure are two different processes, with breaching failure characterized by a different progression and sand movement mechanisms. In densely packed sand, breaching causes delayed sand grain discharge and negative excess pore pressures. Liquefaction, when a mass of soil suddenly behaves like a liquid, flow out over overly gentle slopes. Flow slides typically go unnoticed until the slope fails above ground because they start below the water. Without modern technology, diving equipment, risk assessment, and probabilistic and sensitivity assessments, flow slides inherently challenging. The authors developed a new sensitivity index to detect the susceptibility of coastal flow slides. It was established a sophisticated hybrid model that accommodates flow slides in sync with unpredictable variables employed in this new sensitivity index. Innovative hybrid model has three distinctive models. The Hybrid Hydrodynamic Model addresses wave, wind, current, climate change, and sediment transfer. The Monte Carlo Simulation analyses sensitivity, and the Bayesian Network calculates joint probability of coastal flow slide parameters of this new index that includes environmental characteristics, including climate change. With the assistance of these three models, researchers aim at a) presenting a methodology for coupling coastal flow slide projections with outcomes; b) distinguishing two flow slides; c) examining variables influencing flow slides. The use of such a hybrid model and risk index offers a robust and computationally efficient approach to evaluating the critical angle slope for breaching failure.

Keywords: Interspecific competition; Character displacements, Behavioral syndrome; Foraging; Pecking; Probing; Sweeping; Ballistic transport, Surface tension transport; Lingual transport

Seyfe Lake is an important part of the natural ecosystem of Central Anatolia and lies within a 1487 km² closed basin. Groundwater withdrawal for irrigation and recent climatic change have caused lake area to decrease for decades and to completely disappear briefly in August 2008. Groundwater quality is crucial for sustainable irrigation in the Seyfe Basin. A key finding of this study is the difference in the Hardie-Eugster alkalinity-to-calcium ratio of the lake water and that of most groundwater wells in the basin. This difference in the chemical signature of Seyfe Lake and basin groundwater means the evaporative salinization pathway of most groundwater discharged into the lake cannot account for the composition of Seyfe Lake. The ratio of actual evapotranspiration to precipitation will increase under current climate change projections. A second finding, with implications for soil salinization, is that most groundwater in Seyfe Basin has a Hardie-Eugster alkalinity-tocalcium ratio greater than unity, meaning soil alkalization will accompany soil salinization.

The article was devoted to topics related to the courier market, electromobility and renewable energy sources. This is the direction in which the car market is currently heading. The current situation of transport in Poland and the electrification trends of the courier market in Poland and beyond were presented and discussed. The article presents the conducted research and analyzes it for a selected company, which at the same time constituted the achievement of the goal and the solution of the research problem. Much attention was focused on conducting AHP analysis and simulating route changes for selected regions. The study contains an introduction and a summary discussing the most important conclusions.

Charcot-Marie-Tooth (CMT) disease is the most commonly inherited neurological disorder, defined by progressive deterioration of the peripheral nerves. Clinical manifestations of CMT mutations are typically limited to peripheral neurons, the longest cells in the body. Currently, mutations in at least 80 different genes are associated with CMT and new mutations are regularly being discovered. A large portion of the proteins mutated in axonal CMT have documented roles in mitochondrial mobility. This suggests that trafficking defects may be a common underlying mechanism in CMT. This review will focus on the potential role of altered mitochondrial mobility in the pathogenesis of axonal CMT, highlighting the challenges and opportunities to this “impaired mobility” model of the disease.

Classical k-ratio models, e.g. ZAF and phi(rho z), used in electron probe microanalysis (EPMA) assume a homogeneous or multi-layered material structure, which essentially limits the spatial resolution of EPMA to the size of the interaction volume where characteristic x-rays are produced. We present a new model for characteristic x-ray emission that avoids assumptions on the material structure to not restrict the resolution of EPMA a-priori. Our model bases on the spherical harmonic (PN) approximation of the Boltzmann equation for electron transport in continuous slowing down approximation. PN models have a simple structure, are hierarchical in accuracy and well-suited for efficient adjoint-based gradient computation, which makes our model a promising alternative to classical models in terms of improving the resolution of EPMA in the future. We present results of various test cases including a comparison of the PN model to a minimum entropy moment model as well as Monte-Carlo (MC) trajectory sampling, a comparison of PN-based k-ratios to k-ratios obtained with MC, a comparison with experimental data of electron backscattering yields as well as a comparison of PN and Monte-Carlo based on characteristic X-ray generation in a three-dimensional material probe with fine structures.

Hybride halide perovskite materials gain enormous attention for their semiconducting properties, higher power conversion efficiency and potential applications in a wide range field of studies along with their two key limitations: stability and toxicity. In spite of great progress made on the halide perovskites and many promising research developments, overcoming these limitations is not realized yet. Therefore, coordination engineering of new framework for obtaining alternative new halide perovskite materials and fundamental understanding of the coordination chemistry and electronic interactions forming the structure of these newly engineered halide perovskite materials might be one way in order to overcome the issues related to both stability and toxicity. In this review, the current development of halide perovskite families, both lead halide perovskites and lead free halide perovskites followed by coordination engineering of the new frameworks to engineer new halide perovskite materials will be reviewed comprehensively. Moreover, all the concerns of the fundamental ideas of coordination chemistry and electronic interactions that are keys in forming the halide perovskite structures are discussed in detail and form the main aim of this review. Interestingly, we also discuss recent potential energy applications beyond photovoltaic and this review has completed with an essential and open question: ‘what could happen in the future of halide perovskites?’ in order to excite commercial enterprises and research institutions again as well as to get motivating new predictions on the future continuity of this field.

89Zr-radiolabelled proteins functionalised with desferrioxamine B are a cornerstone of diagnostic positron emission tomography. In the clinical setting, 89Zr-labelled proteins are produced manually. Here, we explore the potential of using a microfluidic photochemical flow reactor to prepare 89Zr-radiolabelled proteins. The light-induced functionalisation and 89Zr-radiolabelling of human serum albumin ([89Zr]ZrDFO-PEG3-Et-azepin-HSA) was achieved by flow photochemistry with a decay-corrected radiochemical yield (RCY) of 31.2±1.3% (n = 3) and radiochemical purity >90%. In comparison, a manual batch photoreactor synthesis produced the same radiotracer in a decay-corrected RCY of 59.6±3.6% (n = 3) with an equivalent RCP >90%. The results indicate that photoradiolabelling in flow is a feasible platform for the automated production of protein-based 89Zr-radiotracers, but further refinement of the apparatus, and optimisation of the method is required before the flow process is competitive with manual reactions.

A model of the early RNA world is proposed. Nearly self-complementary sequences that could adopt double-stranded, smallhairpin-like (shRNA), structures would be selected for due to their greater hydrolytic stability. These would be phosphorylated attheir 5' ends. We suppose that dehydrating conditions arise (perhaps intermittently) in the early environment allowing amino acidsto condense with these RNA molecules. The resulting phosphate-amino acid anhydrides would play the role of early, charged,tRNAs. A crude genetic code could emerge owing to the greater resistance of some amino acid-shRNA pairings to hydrolysisrelative to others. Early on there is no division of labor between mRNAs and tRNAs; the same molecules perform both functions.But the first systems would have encoded little in the way of protein sequence information. Rather they would have served as catalysts for the random polymerization of amino acids. It is speculated that the selective advantage inhering in such systems lay intheir ability to supply raw materials for the formation of coacervates within which the various molecules essential to proto-lifecould be concentrated. This would greatly facilitate the necessary chemistries. The evolution of homochiral protein and RNA populations is discussed. An appealing feature of this model is its ability to explain the transition from phosphorylated amino acids to the 3' ester-linked aminoacyl-tRNAs employed by modern life.

In the last 20 years, a huge amount of experimental results about halogen bonding (XB) has been produced. Most of the systems have been characterized by solid state X-ray crystallography, whereas in solution the only routine technique is the titration (by using ¹H and ¹⁹F NMR, IR, UV-Vis or Raman spectroscopies, depending on the nature of the system), with the aim of characterizing the strength of the XB interaction. Unfortunately, the titration techniques have many intrinsic limitations and they should be coupled with other, more sophisticated techniques to have an accurate and detailed description of the geometry and stoichiometry of the XB adduct in solution. In this review, it will be shown how crucial information about XB adducts can be obtained by advanced NMR techniques, as Nuclear Overhauser Effect-based Spectroscopies (NOESY, ROESY, HOESY…) and diffusion NMR techniques (PGSE or DOSY).

Public transport is one of the most important functions of a city, which can have a major impact on the elements that support sustainable development: society, the environment and the economy. In order for residents and tourists of the Petrosani Basin to benefit from a predictable, systematized public transport system with well-established travel times, it is necessary to analyze some current factors and trends regarding public transport in the Petrosani Basin. This prospective study confirms that the use of the public transport system in the Petrosani Basin is decreasing, a decrease mainly associated with the lack of spatial accessibility, comfort and safety of passengers (inappropriate stations, lack of air conditioning in means of transport, lack of a modern fare system, the lack of means of information in the stations, etc.) but also with the change in people's attitude imposed by the protective measures taken as a result of the coronavirus pandemic. However, it should be noted that the public transport system in the Petrosani Basin is strongly influenced by the geographical characteristics of the Petrosani Basin, by the sharp decrease in the population (negative natural increase; reduction of the school population) but also by the increase in the number of private cars.

We report morpho-structural properties and charge conduction mechanisms of a foamy “graphene sponge”, having a density as low as ≈ 0.07 kg/m3 and a carbon to oxygen ratio C:O ≃ 13:1. The spongy texture analysed by scanning electron microscopy is made of irregularly-shaped millimetres-sized small flakes, containing small crystallites with a typical size of ≃ 16.3 nm. A defect density as high as ≃ 2.6×1011 cm−2 has been estimated by the Raman intensity of D and G peaks, dominating the spectrum from room temperature down to ≃ 153 K. Despite the high C:O ratio, the graphene sponge exhibits an insulating electrical behavior, with a raise of the resistance value at ≃ 6 K up to 5 orders of magnitude with respect to the room temperature value. A variable range hopping (VRH) conduction, with a strong 2D character, dominates the charge carriers transport, from 300 K down to 20 K. At T< 20 K, graphene sponge resistance tends to saturate, suggesting a temperature-independent quantum tunnelling. The 2D-VRH conduction originates from structural disorder and is consistent with hopping of charge carriers between sp2 defects in the plane, where sp3 clusters related to oxygen functional groups act as potential barriers.

A membrane can be represented by an energy landscape that solutes or colloids must cross. A model accounting for the momentum and the mass balances on the membrane energy landscape establishes a new way of writing for the Darcy law. The counter pressure in the Darcy law is no longer written as the result of an osmotic pressure difference but rather as a function of colloid-membrane interactions. The ability of the model to describe the physics of the filtration is discussed in detail. This model is solved on a simplified energy landscape to derive analytical relationships that describe the selectivity and the counter pressure from ab-initio operating conditions. The model shows that the stiffness of the energy landscape has an impact on the process efficiency: a gradual increase in interactions (like with hourglass pore shape) can reduce the separation energetic cost. It allows the introduction of a new paradigm to increase membrane efficiency: the accumulation that is inherent to the separation must be distributed across the membrane. Asymmetric interactions thus lead to direction-dependent transfer properties and the membrane exhibits diode behavior. These new transfer opportunities are discussed.

Analytical channel design tools have not advanced appreciably in the last decades, and continue to produce designs based upon a single representative discharge that may not lead to overall sediment continuity. It is beneficial for designers to know when a simplified design may be problematic and to efficiently produce alternative designs that approximate sediment balance over the entire flow regime. The Capacity/Supply Ratio (CSR) approach, an extension of the Copeland method of analytical channel design for sand channels, balances the sediment transport capacity of a design reach with the sediment supply of a stable upstream reach over the entire flow duration curve (FDC) rather than just a single discharge. Although CSR has a stronger physical basis than previous analytical channel design approaches, it has not been adopted in practice because it can be a cumbersome and time-consuming iterative analysis without the use of software. We investigate eighteen sand-bed rivers in a comparison of designs based on the CSR approach and five single-discharge metrics: the effective discharge (Qeff), the 1.5-year recurrence interval discharge (Q1.5), the bankfull discharge (Qbf), and the discharges associated with 50th (Qs50) and 75th (Qs75) percentiles of the cumulative sediment yield curve. To facilitate this analysis we developed a novel design tool using the Visual Basic for Applications (VBA) programming language in Excel® to produce stable channel slope-width combinations based on the CSR methodology for both sand- and gravel-bed streams. The CSR Stable Channel Design Tool’s (CSR Tool) code structure was based on Copeland’s method in SAM and HEC-RAS (Hydrologic Engineering Center’s River Analysis System) and was tested with a single discharge to verify outputs. The Qs50 and Qs75 single-discharge designs match the CSR output most closely, followed by the Qbf, Qeff, and Q1.5. The Qeff proved to be the most inconsistent design metric because it can be highly dependent on the binning procedure used in the effectiveness analysis. Furthermore, we found that the more rigorous physical basis of the CSR analysis is potentially most important in designing ‘labile’ channels with highly erodible substrate, high perennial flow ‘flashiness,’ low width-to-depth ratio, and high incoming sediment load. The CSR Tool provides a resource for river restoration practitioners to efficiently utilize in-depth design techniques that can promote sediment balance in dynamic fluvial systems.

Emerging countries in Southeast Asia are facing considerable challenges in addressing rising motorisation and its negative impact on air quality, traffic, energy security, liveability, and greenhouse gas emissions. Indeed, even as initial policies to address these issues are being agreed and implemented, current trends are incompatible with sustainable development and long-term climate change targets. This paper presents a comparative analysis of the approach and status of sustainable, low-carbon transport policy in ASEAN countries and identifies differences and similarities, with the aim of helping assessment of feasibility of future policies and informing future studies on policy innovations and cross-country learning. The methodology is based on the taxonomy of policy components developed by Howlett and Cashore, and our data on comprehensive country studies for Indonesia, the Philippines, Thailand and Vietnam and interviews. We find that each country has a specific set of goals, objectives and targets that support sustainable transport, and, directly or indirectly, climate change mitigation. In terms of specific instruments and calibrations, which we analyse based on the Avoid-Shift-Improve approach, there are notable differences between the countries, for example in fuel economy policy.

We describe the development and validation of a HPLC-MS/MS method to assess the pharmacokinetics and tumour distribution of ZST316, an arginine analogue with inhibitory activity towards dimethylarginine dimethylaminohydrolase 1 (DDAH1) and vasculogenic mimicry, and its active metabolite L-257 in a xenograft model of triple negative breast cancer (TNBC). The method proved to be reproducible, precise, and highly accurate for the measurement of both compounds in plasma and tumour tissue following acute and chronic (five days) intraperitoneal administration of ZST316 (30mg/Kg daily) in six-week-old SCID mice inoculated with MDA-MB-231 TNBC cells. ZST316 was detected in tumour tissue and plasma after 1 hour (6.47 and 9.01M, respectively) and 24 hours (0.13 and 0.16M, respectively) following acute administration, without accumulation during chronic treatment. Similarly, the metabolite L-257 was found in tumour tissue and plasma after 1 hour (15.06 and 8.72M, respectively) and 24 hours (0.17 and 0.17M, respectively) following acute administration of ZST316, without accumulation during chronic treatment. The half-live after acute and chronic treatment ranged between 4.4-7.1hrs (plasma) and 4.5-5.0hrs (tumour) for ZST316, and 4.2-5.3hrs (plasma) and 3.6-4.9hrs (tumour) for L-257. The results of our study demonstrate the a) capacity to accurately measure ZST316 and L-257 concentrations in plasma and tumour tissue in mice using the newly developed HPLC-MS/MS method, b) rapid conversion of ZST316 into L-257, c) good intra-tumour penetration of both compounds, and d) lack of accumulation of both ZST316 and L-257 in plasma and tumour tissue during chronic administration. The new HPLC-MS/MS method is useful to investigate the in vivo effects of ZST316 and L-257 on vasculogenic mimicry, tumour mass, and metastatic burden in xenograft models of TNBC.

This paper describes the development of a two-dimensional water quality model that solves hydrodynamic equations tied to transport equations with reactions mechanisms inherent in the processes. This enable us to perform an accurate assessment of the pollution in a coastal ecosystem. The model was developed with data drawn from the ecosystem found in Mexico's southeast state of Tabasco. The coastal ecosystem consists of the interaction of El Yucateco lagoon with the Chicozapote and Tonalá rivers, that connect the lagoon with the Gulf of Mexico. We present the results of pollutants transport simulation in the coastal ecosystem, focusing on toxic parameters for two hydrodynamic scenarios: wet and dry seasons. As it of interest in the zone, we study the transport of four metals: Cadmium, Chromium, Nickel and Lead. In order to address our objectives we solved numerically a self-posed mathematical problem,which is based on the measured data. The performed simulations show to characterise metal transport within the acceptable range of accuracy and in accordance with the measured data. The performed simulations show to characterise metals transport with an acceptable accuracy, agreeing well with measured data in total concentrations in four control points along the water body. Although for the accurate implementation of the hydrodynamic-based water quality model herein presented, boundary (geometry, tides, wind, etc.) and initial (concentrations measurements) conditions are required, it poses as an excellent option when the distribution of solutes with high accuracy is required, easing environmental, economic and social management of coastal ecosystems.

The brown pelican (Pelecanus occidentalis) is a species often affected by natural and man-made disasters such as hurricanes and oil spills as well as general human activities; that subsequently receives medical care and rehabilitation. During rehabilitation, blood may be collected for various testing to help with diagnosis, treatment, and monitoring. Reference intervals for this species are limited, dated, and typically from small sample sizes. Seventy one presumed healthy brown pelicans were sampled as a part of their pre-release examination from rehabilitation at the Wildlife Center of Texas after a large volume stranding in December 2014 to January 2015, and various venous analytes were measured to establish updated reference intervals for Brown Pelicans. Fibrinogen was measured via heat precipitation and the Abaxis VSPro equine Fibrinogen cartridge to determine reference intervals, and in an attempt to validate the VSPro for use in avian species. Abaxis VS2 Avian/Reptile Chemistry panel, iSTAT CG4+, and iSTAT Chem8+ results in addition to body condition score, spun PCV, cloacal temperature and fibrinogen were measured. Proposed reference intervals for brown pelicans are presented. Fibrinogen results were not comparable between the gold standard method and the VSPro, indicating that the VSPro is not appropriate for use in brown pelicans.

Cannabis sativa is one of the oldest plants utilized by humans for both economic and medical purposes. Although the use of cannabis started millennia ago in the Eastern part of the hemisphere, its use has moved and flourished in the Western Nations in more recent centuries. C. sativa is the source of psychoactive cannabinoids that are consumed as recreational drugs worldwide. The C21 aromatic hydrocarbons are restricted in their natural occurrence to cannabis (with a few exceptions). Delta-9-tetrahydrocannabinol (Δ9-THC) is the main psychoactive component in cannabis with many pharmacological effects and various approved medical applications. However, a wide range of side effects are associated with the use of Δ9-THC, limiting its medical use. In 1966, another psychoactive cannabinoid, Delta-8-tetrahydrocannabinol (Δ8-THC) was isolated from marijuana grown in Maryland but in very low yield. Δ8-THC is gaining increased popularity due to its better stability and easier synthetic manufacturing procedures compared to Δ9-THC. Passing the U.S. Farm Bill in 2018 led to an increase in the sale of Δ8-THC in the United States. The marketed products contain Δ8-THC from synthetic sources. In this review, methods of extraction, purification, and structure elucidation of Δ8-THC will be presented. The issue of whether Δ8-THC is a natural compound or an artifact will be discussed, and the different strategies for its chemical synthesis will be presented. Δ8-THC of synthetic origin is expected to contain some impurities due to residual amounts of starting materials and reagents as well as side products of the reactions. The various methods of analysis and detection of impurities present in the marketed products will be discussed. The pharmacological effects of Δ8-THC, including its interaction with CB1 and CB2 cannabinoid receptors in comparison with Δ9-THC, will be reviewed.

Cratylia argentea is a leguminous shrub with a great potential for livestock feeding in tropical areas. However, time consuming and labor-intensive methods of chemical analysis limits the understanding of its nutritive value. Near infrared spectroscopy (NIRS) is a low-cost technology that has been widely used in forage crops to fasten the assessment of its chemical composition. The objective of this study was to develop prediction models to assess crude protein (CP), neutral detergent fiber (NDF), acid detergent fiber (ADF) and dry matter (DM) of Cratylia based on NIRS and partial least square analysis. A total of 155 samples were harvested at different maturity levels and used for model development, whereas 107 were used for calibration and 48 for external validation. The cross-validation presented Root Mean Square Error of Prediction of 0.77, 2.56, 3.43, and 0.42; a Ratio of Performance to Deviation of 4.8, 4.0, 3.8, and 3.4; an R2 of 0.92, 0.92, 0.87, and 0.84 for CP, NDF, ADF, and DM, respectively. Based on the obtained results, we conclude the ability to predict chemical parameters of Cratylia with the current model was accurate. This way, livestock producers and researchers may use it to fasten the assessment of Cratylia’s nutritive value.

Background: Wastewater represents a health risk for populations. For sanitary safety, it is important to know their physico-chemical and microbiological qualities in order to better understand the risks incurred by the population. Objective: The aim of this study is to analyse the microbiological and physico-chemical quality of domestic wastewater in Adétikopé. Methodology: 12 wastewater samples were collected in Adétikopé from December 2022 to February 2023. Physico-chemical parameters were determined in accordance with AFNOR T90-105/ T90-023 and French standard NF T 90101. In microbiology, AFNOR was used as a reference for the detection of germs contaminating wastewater. Results were assessed in relation to European Union Criteria 98/83/EC. Results: The wastewater analyzed had a pH close to neutral, with an average pH of 7.05. The pollutant load generated ranged from 32 mg/l to 201 mg/l for BOD5, from 660 mg/l to 900 mg/l for COD and from 408 mg/l to 2080 mg/l for suspended solids. Concentrations of fecal coliforms and fecal streptococci are very high, far exceeding WHO guidelines for population health safety.

Global pollution from fossil plastics is one of the top environmental threats of our times. The end-of-life scenarios of fossil plastic, including recycling, incineration and disposal result in mi-croplastic formation, elevated atmospheric CO2 levels, and littering of terrestrial and aquatic environments by plastic waste. Currently thought-out regulations centered around banning plastics production and use and only recycling on a regional, national and global level are impeding efforts to rapidly replace fossil plastics through the use of natural alternatives. In particular, this review demonstrates how mi-crobial polyhydroxyalkanoates (PHA), a class of intrinsically natural polymers, can easily remedy for the fossil and persistent plastic dilemma. PHA are bio-based, bio-synthesized, bio-compatible, bio-degradable, and home- and industrially compostable. Therefore, they are one of the perfect replacements for our fossil plastics pollution dilemma, providing us with the benefits of fossil plastics and meeting all requirements of a truly circular economy. PHA biopolyesters are natural and green materials in all aspects of their life cycle. The review elaborates in detail how PHA’s production, consumption, and end-of-life profile are perfectly embedded in the current topical 12 Principles of Green Chemistry, which constitute the basis for sustainable product manufacturing. It is shown that it is time for a paradigm shift in plastics manufacturing, use and disposal. Hu-mankind needs alternatives to fossil plastics, which, as recalcitrant xenobiotics, contribute to the increasing deterioration of our planet. Natural PHA biopolyesters represent that paradigm shift!

Laboratory medicine is a digital science. Every large hospital produces a wealth of data each day - from simple numerical results from e.g. sodium measurements to highly complex output of “-omics” analyses, as well as quality control results and meta-data. Processing, connecting, storing, and ordering extensive parts of these individual data requires Big Data techniques. Whereas novel technologies such as artificial intelligence and machine learning have exciting application for the augmentation of laboratory medicine, the Big Data concept remains fundamental for any sophisticated data analysis in large databases. To make laboratory medicine data optimally usable for clinical and research purposes, they need to be FAIR: findable, accessible, interoperable, and reusable. This can be achieved for example by automated recording, connection of devices, efficient ETL (Extract, Transform, Load) processes, careful data governance, and modern data security solutions. Enriched with clinical data, laboratory medicine data allow a gain in pathophysiological insights, can improve patient care, or they can be used to develop reference intervals for diagnostic purposes. Nevertheless, Big Data in laboratory medicine do not come without challenges: The growing number of analyses and data derived from them is a demanding task to be taken care of. Laboratory medicine experts are and will be needed to drive this development, take an active role in the ongoing digitalization, and provide guidance for their clinical colleagues engaging with the laboratory data in research.

Viral infections inflict many serious human diseases, being responsible for remarkably high mortality rates. In this sense, both the academy and the pharmaceutical industry are continuously searching for new compounds with antiviral activity, and in addition, face the challenge of developing greener and more efficient methods to synthesize these compounds. This becomes even more important with drugs possessing stereogenic centers as highly enantioselective processes are required. In this minireview, the advances achieved to improve synthetic routes efficiency and sustainability of important commercially antiviral chiral drugs are discussed, highlighting the use of organocatalytic methods.

“Clickase” single-chain nanoparticles (Ck-SCNPs) are folded, enzyme-mimetic unimolecular polymeric nano-objects containing copper (Cu) ions able to catalyze the azide-alkyne Huisgen cycloaddition reaction in water and/or selected organic solvents, often in the presence of a reductant. Herein, we investigate the effect of morphology on catalytic activity of Ck-SCNPs synthesized by means of two different routes. An amphiphilic random copolymer composed of oligo(ethylene glycol) methyl ether methyl methacrylate (OEGMA) and 2-acetoacetoxy ethyl methacrylate (AEMA) units was used as precursor of these Ck-SCNPs. Folding was promoted through metal complexation between Cu(II) ions and beta-ketoester-containing AEMA moieties. The first route resulted in Ck-SCNPs1 containing Cu ions homogeneously distributed within each nanoparticle, whereas the second one promoted intra-chain clustering of Cu ions inside Ck-SCNPs2. A model fluorogenic “click” reaction between 9-(azidomethyl)anthracene and phenylacetylene, which was catalyzed either by Ck-SCNPs1 or Ck-SCNPs2, was used to unravel the effect of morphology on catalytic activity. This work paves the way to improve the catalytic activity of metallo-folded SCNPs through control of the intra-chain distribution of catalytic sites.

Hydrogenases are iron-sulfur enzymes that catalyze proton reduction and H₂ oxidation with outstanding efficiency. They are considered blueprints for the design of transition metal complexes, e.g. as heterogenous catalysts in the context of H₂ production from water. Moreover, hydrogenases are biological model systems for metal hydride chemistry and proton-coupled electron transfer. Depending on the composition of the active site cofactor, [NiFe]-hydrogenases are distinguished from [FeFe]-hydrogenases. The former binds a hetero bimetallic nickel/iron site, embedded in the protein by four cysteine ligands. The later, by contrast, carries a homo bimetallic iron/iron site attached to the protein by only a single cysteine. Carbon monoxide and cyanide ligands (CO/CN) at the active site facilitated detailed investigations of hydrogenase catalysis by infrared spectroscopy, owing to strong signals and redox-dependent frequency shifts. However, the details of proton transfer have not been addressed experimentally.We found that specific redox state transitions in [NiFe]- and [FeFe]-hydrogenase can be triggered by visible light to record extremely sensitive ‘light-minus-dark’ infrared difference spectra monitoring key amino acid residues as shown in the ToC figure. As these transitions are coupled to protonation changes, our data allowed investigating dynamic hydrogen-bonding changes that go well beyond the resolution of protein crystallography. In [NiFe]-hydrogenase, photolysis of the bridging hydride ligand in the ‘Ni-C’ state was followed by rapid accumulation of the ‘Ni-SI_a’ state and/or ‘Ni-L’ state. Infrared difference spectra in various isotopic media clearly indicated the formation of a protonated cysteine residue as well as hydrogen-bonding changes involving the COOH group of a glutamic acid residue and a ‘dangling water’ molecule. These findings are in excellent agreement with crystallographic analyses of [NiFe]-hydrogenase in the Ni-R state and allowed devising a molecular precise model of catalytic proton transfer. In [FeFe]-hydrogenase, an external redox dye was used to accumulate the ‘Hred’ state over the oxidized resting state ‘Hox’. Infrared difference spectra of wild-type enzyme and numerous amino acid variants indicated hydrogen-bonding changes involving the COOH groups of two glutamic acid residues. Moreover, we noted the deprotonation of an arginine residue. Crystallographic analyses of [FeFe]-hydrogenase in the Hox state failed to explain the rapid proton transfer due to a ‘breach’ in the succession of residues. To this end, our findings facilitated a molecular precise model of ‘discontinued’ proton transfer.The comparison of catalytic proton transfer in bimetallic hydrogenases emphasizes the role of the outer coordination sphere. We suggest that the stable protonation of a nickel-ligating cysteine in [NiFe]-hydrogenase has a crucial influence on the preferred direction of proton flow and catalysis (i.e., H₂ oxidation). On the contrary, proton transfer in [FeFe]-hydrogenase involves an adjacent cysteine as a relay group that promotes both proton release and proton uptake. We presume that this causes the notable bidirectionality of [FeFe]-hydrogenase. These observations must guide the design of biomimetic compounds for the production or consumption of H₂.

In this research, the photocatalytic degradation of cypermethrin using Fe-TiO2 nanoparticles supported in a biomaterial was evaluated. The nanoparticles of TiO2 were synthesized by the green chemistry method assisted by ultrasound and doped by chemical impregnation using molar ratios Fe:Ti of 0, 0.05, 0.075 and 0.1, to make efficient use of direct sunlight (λ>310 nm). All nanoparticles were immobilized on the surface of spathe of coconut palm (Cocos nucifera). The degradation was carried out at room temperature and natural pH in a flat plate solar reactor, on which the composite material was subjected. The concentration of cypermethrin was determined after 12000 J/m2 of accumulated radiation from GC-MS and the resulting material was characterized by Scanning electron microscopy (SEM), Transmission electron microscopy (TEM) image and selected area electron diffraction (SAED), Fourier transform infrared spectroscopy (FTIR), UV-Vis spectrophotometry of diffuse reflectance and BET surface area BET surface area. The best results were achieved with the use of Degussa TiO2 P-25, Fe:Ti=0 and Fe:Ti=0.05 in suspension, with percentages of degradation of cypermethrin of 99.84, 99.62, and 100%, respectively. However, the materials supported on the biomaterial of coconut, they allowed to reach degradation percentages higher than 80% with the advantage that it minimizes operating costs, since they are not necessary filtering or centrifuging processes to separate the catalyst.

Organic compounds that contain poly-triazole are very important intermediates in pharmaceutical and chemical industry. Click chemistry is one of essential reactions that can form C-N bond with high atom economy. The research progress in metals catalyzed Click chemistry of azides and alkynes from the perspective of reaction mechanism is categorized and summarized.

A sustainable reversed-phase chromatographic method has been developed and validated for the simultaneous determination of three active pharmaceutical ingredients, dorzolamide, brinzolamide, and timolol, used to treat glaucoma. The eco-friendly solvent isopropanol has been used as an organic mobile phase constituent. According to the Hansen space green solvent selection tool, isopropanol has a G score of 6.5, comparable to ethanol, which has a G score of 6.6. The mobile phase consists of isopropanol: aqueous sodium acetate buffer (0.1 M, pH 4.25) in the ratio of 10:90 (v/v). The flow rate was maintained at 1 mL/min. Dorzolamide and brinzolamide were detected at 254 nm, and timolol was detected at 295 nm. A high-purity silica with a polymeric C18 modification column (5 µm,150 x 4.6 mm) was used for this separation. The three compounds were eluted within 8 min. The method was validated according to ICH guidelines. The calibration curves were linear in the range of 20-70 µg/mL, 40-140 µg/mL, and 20-70 µg/mL for dorzolamide, brinzolamide, and timolol, respectively. The LODs were found to be 1.61 µg/mL, 1.60 µg/mL, and 3.16 µg/mL for dorzolamide, brinzolamide, and timolol, respectively. Good accuracy and precision were obtained for the three compounds. The greenness and whiteness of the method were indicated using the AGREE and RGB12 tools, respectively.

With increasing awareness amongst physicians and improved radiological imaging techniques, the peritoneal cavity is increasingly recognized as an important metastatic site in various malignancies. Prognosis of these patients is usually poor as traditional treatment including surgical resection or systemic treatment is relatively ineffective. Intraperitoneal delivery of chemotherapeutic agents is thought to be an attractive alternative as this results in high tumor tissue concentrations with limited systemic exposure. The addition of hyperthermia aims to potentiate the anti-tumor effects of chemotherapy, resulting in the concept of heated intraperitoneal chemotherapy (HIPEC) for the treatment of peritoneal metastases as it was developed about 3 decades ago. With increasing experience, HIPEC has become a safe and accepted treatment offered in many centers around the world. However, standardization of the technique has been poor and results from clinical trials have been equivocal. As a result, the true value of HIPEC in the treatment of peritoneal metastases remains a matter of debate. The current review aims to provide a critical overview of the theoretical concept and preclinical and clinical study results, to outline areas of persisting uncertainty, and to propose a framework to better define the role of HIPEC in the treatment of peritoneal malignancies.

In recent years, many cities throughout the world are facing the impact of last-mile logistics and the resulting rise in urban traffic and pollution: effects on the environment have been curbed by these dynamics. Urban traffic has a considerable impact in terms of noise emissions, road safety and air pollution: hence, both public and private parties shall undertake innovative solutions for reducing the negative effects of last-mile logistics and improving their operational effectiveness. This study aims to provide a systematic literature review on environmentally sustainable last-mile logistics. The main contributions of this paper are as follows: (1) exploring and analysing the existing literature on last-mile logistics, with a focus on various types of sustainable measures implemented by companies, governments (mainly local) and supra-national institutions; (2) clustering existing studies into five categories (i.e., agents’ preference and choices, shared logistics, stakeholders, studies on vehicles, and policy and decisions) clarifying the implications of the public economics analysis; (3) identifying the gaps and limitations of the existing literature and proposing potential issues for future research insights. The review of the literature reveals that the majority of recent studies have been based on engineering and urban planning approaches. Costs and benefits of last-mile logistics are researched with a public economics focus, gathering details from the different papers, starting from the business studies to the technology-oriented ones. This study aims at detecting the different topics and policies discussed in the literature and suggests how to incorporate them in creating new measures and policies or revamping current ones. Although the initial corpus was 583, only 108 papers were ultimately chosen for the review, since public economics studies were not thoroughly explored: following the results of this work, the topic has significant scope for further study.

Rather high speed of modern water bikes that they develop using only human muscle power increases their popularity. For example, the maximum speed of prototypes reaches the value 3 m/s. Similar vehicles can be used not only for recreation and fitness, but also for transportation. To increase their speed and tonnage, we recommend improving the pontoon shape and using electrical power. The total drag and maximal speeds of the vehicles with the human muscle and electrical power are estimated. Expected success in improving the pontoon shape opens wide prospects for the use of these special shaped hulls in shipbuilding.

Reactive transport (RT) couples bio-geo-chemical reactions and transport. RT is important to understand numerous scientific questions and solve some engineering problems. RT is highly multidisciplinary, which hinders the development of a body of knowledge shared by RT modelers and developers. The goal of this paper is to review the basic conceptual issues shared by all RT problems, so as to facilitate advance along the current frontier: biochemical reactions. To this end, we review the basic equations to point that chemical systems are controlled by the set of equilibrium reactions, which are easy to model, but whose rate is controlled by mixing. Since mixing is not properly represented by the standard advection-dispersion equation (ADE), we conclude that this equation is poor for RT. This leads us to review alternative transport formulations, and the methods to solve RT problems using both the ADE and alternative equations. Since equilibrium is easy, difficulties arise for kinetic reactions, which is especially true for biochemistry, where numerous frontiers are open (how to represent microbial communities, impact of genomics, effect of biofilms on flow and transport, etc.). We conclude with the basic 10 issues that we consider fundamental for any conceptually sound RT effort.

Graphene and borophene are highly attractive two-dimensional materials with outstanding physical properties. In this study we employed a combined atomistic continuum multiscale modeling to explore the effective thermal conductivity of polymers nanocomposites made of PDMS polymer as the matrix and graphene and borophene as nanofillers. We first conduct classical molecular dynamics simulations to investigate the interfacial thermal conductance between graphene/PDMS and borophene/PDMS interfaces. Acquired results confirm that the interfacial thermal conductance between nanosheets and polymer increases from the single-layer to multilayered nanosheets and finally converges. The data provided by the atomistic simulations were then used in the finite element method simulations to evaluate the effective thermal conductivity of polymer nanocomposites at continuum level. We explore the effects of nanofillers type, their volume content, geometry aspect ratio and thickness on the nanocomposites effective thermal conductivity. As a very interesting finding, we show that borophene nanosheets, despite almost two orders of magnitude lower thermal conductivity than graphene, can yield very close enhancement in the effective thermal conductivity in comparison with graphene, particularly for low volume content and small aspect ratios and thicknesses. We conclude that for the polymer-based nanocomposites, significant improvement in the thermal conductivity can be reached by improving the bonding between the fillers and polymer or in another word enhancing the thermal conductance at the interface. By taking into account the high electrical conductivity of borophene, our results suggest borophene nanosheets as promising nanofillers to simultaneously enhance the polymers thermal and electrical conductivity.

Cyrene was evaluated for the first time as a potential sustainable mobile phase solvent in re-versed-phase chromatography. As a benign biodegradable solvent, Cyrene is an attractive re-placement to classical non-green organic chromatographic solvents such as acetonitrile and a modifier, co-eluent to known green solvents such as ethanol. Compared to ethanol, Cyrene is less toxic, non-flammable, bio-based, biodegradable and cheaper solvent. A fire safety spider Chart was generated to compare the properties of Cyrene to ethanol and show its superiority as a greener solvent. Cyrene's behaviour, advantages, and drawbacks in reversed-phase chromatography, including cut-off value, elution power, selectivity, and effect on the column, were investigated using a model drug mixture of moxifloxacin and metronidazole. A monolithic C18 (10 x 4.6 mm) column was used as a stationary phase. Different ratios of Cyrene: ethanol with an aqueous portion of sodium acetate buffer mobile phases were tested. A mobile phase consisting of Cyrene: ethanol: 0.1 M sodium acetate buffer pH 4.25 (8:13:79, v/v) was selected as most suitable mobile phase system for separating and simultaneously determining metronidazole and moxifloxacin. The greenness and whiteness of the method were evaluated using the qualitative green assessment tool AGREE and the white analytical chemistry assessment tool RGB12. Further potentials of Cyrene as a solvent or modifier in normal phase chromatography, liquid chromatography-mass spectrometry, and supercritical fluid chromatography are discussed.

Ca Mau Peninsula (CMP), the southernmost region of the Mekong Delta, is facing a severe loss of land and freshwater. Particularly, the groundwater resources in the complex multilayered aquifer system of CMP are subject to salinization processes, which are not yet fully understood. In this study, an existing groundwater flow model for the CMP was enhanced to a density-dependent transient transport model using the FEFLOW software package, which is based on the finite element method. The study focuses on simulating groundwater salinity in order to better understand the dynamics of groundwater salinization and potential saltwater intrusion pathways in the study area. Time series of Total Dissolved Solids (TDS) concentrations at observation wells were used to compare simulated and observed salinity data in different aquifers. The model allows a multi-factorial evaluation of the spatial groundwater salinity and could also confirm significant inter-annual variability, particularly in the case of shallow aquifers due to the influence of tides and seasonal rainy/dry seasons. Using sensitivity analysis, leakage from upper saline aquifers into lower freshwater aquifers through natural hydrogeological windows and poorly sealed boreholes was identified as a potential major cause for groundwater salinization occurring in the region. The results obtained can serve as an important basis for developing decision-making tools to promote the sustainable use of water resources on the CMP in the future.

In the case of vascular plants the process of water loss by leafs and water absorption by the root is well known. There is agreement on the passive nature of long-distance moisture movement in the dead cells of the xylem; however, controversy exists focusing on the long-distance water transport principle. Hales (1726) founded a view of bulk flow based on water suction after experiments with cut twigs. The previous doctrine of long-distance water transport within vessel elements and tracheid of the xylem of intact plants – the relevant cohesion theory in text books – was developed mainly by Boehm (1893), Renner (1911) and Dixon (1914) with plant artefacts. Water movement according to this theory is based on an assumed hydrodynamic bulk fluid flow in xylem in continuous water columns (free of water vapour space), under tension, according to the law of Poiseuille (see e.g. Dixon 1914). Physically hydrodynamics is part of fluid mechanics, as a result Poiseuille’s law is usually valid only for hydrodynamic bulk flow in ideal capillaries (Sutera & Skalak, 1993). Besides the basic requirement for transport, according to cohesion theory, the existence of ideal capillaries is not compatible with either: “Because vessel elements and tracheid do not stand as ideal capillaries. …” (Bresinsky et al. 2008, translated from German). Unlike ideal capillaries, the walls of vessel elements and tracheid interact with the transported water. These walls are able to function as a source or as a sink for the transported water because of interaction with the cell walls. With the interaction, vessel elements and tracheid, part of the xylem, can shrink and swell, unlike ideal capillaries. Because the xylem (in woody plants part of the wood) is inconsistent with the basic law of fluid flow, the equation of mass balance (Zimmermann et al. 2004) and cohesion theory are not strictly followed.Many plant physiologists view the cohesion theory as appropriate, however, this theory remains controver­sial, i.e. by Eisenhut (1988), Laschimke (1990) and Hahn (1993). Nultsch (1996) gives doubts referring to the present doctrine of plant water transport. Zimmermann et al. (2004) reject the cohesion theory and conclude: “... that the arguments of the proponents of the Cohesion Theory are completely misleading” (Zimmermann et al. 2004). Hence cohesion theory can be treated as inapplicable and the question arises: how does water transport in fact function? In the following, it is gone into in more detail. A sorption hypothesis of actual water transport, based on empirical fact, shall be addressed in this paper.

Fe[C5H5N]2[N(CN)2]2 (1) was synthesized from a reaction of stoichiometric amounts of NaN(CN)2 and FeCl2·4 H2O in a methanol/pyridine solution. Single-crystal and powder diffraction show that 1 crystallizes in the monoclinic space group I2/m (no. 12), different from Mn[C5H5N]2[N(CN)2]2 (P21/c, no. 14) due to tilted pyridine rings, with a = 7.453(7) Å, b = 13.167(13) Å, c = 8.522(6) Å, β = 114.98(6)° and Z = 2. ATR-IR, AAS, and CHN measurements confirm the presence of dicyanamide and pyridine. Thermogravimetric analysis shows that π-stacking interactions of the pyridine rings play an important role in structural stabilization. Based on DFT-optimized structures, a chemical bonding analysis was performed using a local-orbital framework by projection from a plane-wave basis. The resulting bond orders and atomic charges are in good agreement with the expectations based on the structure analysis. SQUID magnetic susceptibility measurements show a high-spin state FeII compound with predominantly antiferromagnetic exchange interactions at lower temperatures.

Alginate extraction is from seaweed, and lignin separation is from by-product corn (stalks and leaves). Alginate/lignin is a synthetic polymer rich in biological activity of great interest. Antioxidant activities of alginate/lignin were evaluated, such as total antioxidant activity, reducing power activity, DPPH free radical scavenging activity, and α – glucosidase inhibition activity. The test of anticancer activity was on four cell lines (Hep G2, fibroblast, MCF-7, and NCI H460). Determination of physical-chemistry characteristics of alginate/lignin was through FTIR, DSC, SEM_EDS, SEM_EDS mapping, XRD, XRF, and 1H-NMR. A study of acute toxicity of alginate/lignin was on Swiss albino mice. The results showed alginate/lignin possessed antioxidant activity such as total antioxidant activity, reducing power activity, especially, α – glucosidase inhibition activity, and no free radical scavenging activity. Alginate/lignin did not be typical in cancer cell lines. Alginate/lignin existed in a thermally stable regular spherical shape in the investigated thermal region. Some specific functional groups of alginate and lignin did not exist in alginate/lignin crystal. Elements such as C, O, Na, and S were popular in the alginate/lignin structure. LD0 and LD100 of alginate/lignin in mice were 3.91 g/kg and 9.77 g/kg, respectively. Alginate/lignin is the potential for application as pharmaceutical materials, functional foods, and supporting diabetes treatment.

Successful fertilization treatments targeted to improve stand productivity while reducing operational complexities and cost depend on a clear understanding of soil nutrient availability under varying environmental conditions. Soil nutrient data collected from 154 forest sites throughout the Inland Northwest, USA were analyzed to examine soil nutrient characteristics on different geologic soil parent materials and to rank soil fertility. Results show that soil parent material explains significant differences in soil nutrient availability. Soils developed from volcanic rocks have the highest CEC and are relatively high in P, K, S, Mg, Cu, Ca, and B, but generally poor in N. Forest soils developed from plutonic rocks exhibit the lowest CEC and are low in N, S, K, Mg, Cu, and Ca, but higher in P. Some soils located on mixed glacial till are low only in K, Cu, Mg, and Ca, but many glacial soils are relatively rich in other nutrients, albeit the second lowest CEC. Soils developed from metasedimentary and sedimentary rocks are among those with lowest soil nutrient availability for P and B. Sulfur was found to have the highest concentrations in metasedimentary influenced soils and the least in sedimentary derived soils. Our results should be useful in designing site-specific fertilizer and nutrient management prescriptions for forest stands growing on soils developed from these major geologies within the Inland Northwest region of the United States.

Heterocycles are unique precursors for the synthesis of various pharmaceuticals and agrochemicals particularly those possessing N- or O- moieties. The development of methods to prepare heterocycles is of great importance in synthesis of organic compounds, especially the heterocycles which can be found in natural products. The synthesis of nitrogen and oxygen containing heterocycles viz. coumarins, dihydropyrimidinones, imidazoles, isoxazoles and benzimidazoles represented an attractive and demanding work for chemists as these nucleus has found extensive applications in several fields such as material science, analytical chemistry and most importantly in medicinal chemistry. Organic synthesis has been attracted towards the development of new environmental friendly procedures to achieve the goals of green chemistry. The fundamental aspects of green chemistry are use of biocatalysts and environmental benign solvents under mild conditions. The present review article summarized the green synthetic methods and biological activities of nitrogen and oxygen containing heterocycles.

Cyanides, though naturally occurring, are environmental pollutants when not treated properly. Some methods used to attenuate cyanides in waste waters from industrial processes are based simply on changing the physico-chemical properties of the waste water such as the pH and temperature. The effectiveness of these methods are based on hydrolysis of the cyanide and volatilization of the hydrogen cyanide formed. Another reaction which takes place simultaneously is ultraviolet-catalysed oxidation which converts the cyanide to bicarbonates and carbonates.The changes in the cyanide degradation rate approaches a minimum faster if the cyanide solution is maintained at a higher than ambient constant temperature.

Hydroxychloroquine, a known antiviral metabolite of chloroquine, is increasingly used along with antibiotic azithromycin for the treatment of COVID-19 infection. In about one month India, the world’s largest manufacturer, delivered hydroxychloroquine for treating COVID-19 to over 50 countries. The therapy is being used across the world both for patients staying at home at the early phase of symptoms, as well as for patients hospitalized. We summarize achievements as of late April 2020, review possible modes of action and suggest avenues for the quick scale-up of production of hydroxychloroquine.

The combination of eco-respectful epoxy compounds with the humins, a by-product of biomass chemical conversion technologies, allow the obtention of materials with high added value. In this work, we propose the chemical connection study of humins with two aliphatic diepoxides through the copolymerization reactions to synthesize sustainable bio-based thermosets. The mechanism insights for the crosslinking between the epoxides and humins was proposed considering the different functionalities of the humins structure. FT-IR spectroscopy, 1 D and 2 D NMR spectroscopy techniques were used to build the proposed mechanism. By these techniques, the principal chain connections and the reactivity of all the components were highlighted in the synthesized networks.

The cross-linkable PCL-PEG analogues block-graft copolymer was designed and synthesized, which with the copolymer of the MEO₂MA and OEGMA as graft chains to improve the mPEG-b-PCL-b-mPEG copolymer the aqueous solution properties. And successfully prepared two hydrogels via a copper-catalyzed 1, 3-dipolar azide-alkyne cycloaddition reaction of alkyne-terminated poly[glycidyl methacrylate-co-2-(2-methoxyethoxy) ethyl methacrylate-co-oligo (ethylene glycol) methacrylate] [P(GMA-co-MEO₂MA-co-OEGMA)] with azide end-functionalized PCL-PEG analogues block-graft copolymer, and tetrakis (2-propynyloxymethyl) -methane (TPOM) and with azide end-functionalized PCL-PEG analogues block-graft copolymer. The copolymer's chemical structure was characterized by proton nuclear magnetic resonance spectroscopy and fourier transform infrared spectroscopy. The molecular weights of the copolymers were decided with gel permeation chromatography. The water solubility and temperature sensitivity of the copolymers were studied by taking digital photos and transmittance change measured by UV spectrophotometer at different temperatures. Fluorescence probes, surface tension, dynamic light scattering and transmission electron microscopy were used to analyze the micelles that copolymers self-assembly in aqueous solution. The sol-gel behavior of copolymer solutions at high concentrations was explored by vial inversion experiments. Finally, the network structure of the gels was observed by scanning electron microscopy. These conclusions indicate that these hydrogels are expected to be used as a new material in the field of biomedicine.

Glycerol is a subproduct of biodiesel production and represents an important problem when generated in large scale. Alternatives that can utilize this unrefined byproduct is of potential interest. It is herein described the synthesis of a series of 1,2,3-triazoles using glycerol as starting material. The key step involved in the preparation of triazolic derivatives corresponded to the Copper(I)-catalyzed Azide-Alkyne Cycloaddition (CuAAC), also known as click reaction, between 4-(azidomethyl)-2,2-dimethyl-1,3-dioxolane (3) and different terminal alkynes. The eight prepared derivatives were evaluated with regard to their fungicide, phytotoxic and cytotoxic activities. The fungicide activity was assessed in vitro against Colletotrichum gloeosporioides, the causing agent of papaya anthracnose. It was found that the compounds 1-(1-((2,2-dimethyl-1,3-dioxolan-4-yl)methyl)-1H-1,2,3-triazol-4-yl)cyclohexanol (4g) and 2-(1-((2,2-dimethyl-1,3-dioxolan-4-yl)methyl)-1H-1,2,3-triazol-4-yl)propan-2-ol (4h) demonstrated high efficiency on controlling C. gloeosporioides when compared to the commercial fungicide tebuconazole. The triazoles did not present any phytotoxic effect when evaluated against Lactuca sativa. However, five derivatives were mitodepressive, inducing cell death detected by the presence of condensed nuclei and acted as aneugenic agents in the cell cycle of L. sativa. It is believed that glycerol derivatives bearing 1,2,3-triazole functionalities may represent a scaffold to be explored toward the development of new agents to control C. gloeosporioides.

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

The H2-ICE project aims at developing, through numerical simulation, a new generation of hybrid powertrains featuring a hydrogen fueled Internal Combustion Engine (ICE) suitable for 12-meter urban buses, in order to provide a reliable and cost-effective solution for the abatement of both CO2 and criteria pollutant emissions. The full exploitation of the potential of such a traction system requires a substantial enhancement of the state of the art since several issues have to be addressed. In particular, the choice of the more suitable fuel injection system, as well as the control of the combustion process, are extremely challenging. Firstly, a high-fidelity 3D-CFD model will be exploited to analyze the in-cylinder H2 fuel injection through supersonic flows. Then, after the optimization of the injection and combustion process, a 1D model of the whole engine system will be built and calibrated allowing the identification of a “sweet spot”, in the ultra-lean combustion region, characterized by extremely low NOx emissions and, at the same time, high combustion efficiencies. Moreover, to further enhance the engine efficiency well above 40 %, different Waste Heat Recovery (WHR) systems will be carefully scrutinized, including both Organic Rankine Cycle (ORC)-based recovery units as well as electric turbo-compounding. A Selective Catalytic Reduction (SCR) aftertreatment system will be developed to further reduce NOx emissions to near-zero levels. Finally, a dedicated torque-based control strategy for the ICE coupled with the Energy Management Systems (EMS) of the hybrid powertrain, both optimized by exploiting Vehicle-To-Everything (V2X) connection, allow targeting an H2 consumption of 0.1 kg/km. Technologies developed in the H2-ICE project will enhance the know-how necessary to design and build engines and after-treatment systems for the efficient exploitation of H2 as a fuel, as well as for their integration into hybrid powertrains.

Air pollution is a global issue, and the transportation sector is recognized as the third-largest contributor to anthropogenic greenhouse gas emissions. Vehicles emit a range of chemical compounds as a direct result of the combustion process. The nature and quantity of these emissions depend on the vehicle's characteristics, road, and local weather conditions. As a result, these emissions require special attention due to the adverse effects contributing to global warming and significantly impacting human health. In this regard, diagnosing and monitoring air quality is crucial for understanding the nature and quantity of emissions generated by various sources. However, in developing countries, the necessary inputs, and data for conducting such analyses are not always available. Therefore, the purpose of this study is to estimate emissions specifically generated from road operations. To achieve this, HDM-4 calculation tool is utilized to quantitatively estimate these emissions. This tool was applied in Baja California, Mexico, on the Centinela-La Rumorosa highway. The results obtained show that annually, 372.5 tons of pollutant emissions are generated, composed of HC, CO, CO2, NOx, Par, SO2, and PB, covering a mere 128 kilometers of length within a state road network spanning 11,429 kilometers. This highlights the necessity of implementing strategies to reduce emissions or the environmental impact generated by vehicular operations on roads in developing countries.

The influence of various energetic particles and electron injection on transport of minority carriers and non-equilibrium carrier recombination in Ga₂O₃ is summarized in this review. In Ga₂O₃ semiconductor, if robust p-type material and bipolar structures become available, diffusion length of minority carriers will be of critical significance. Diffusion length of minority carriers dictates functionality of such electronic devices as diodes, transistors, and detectors. One of the problems in ultra-wide band gap materials technology, is the short carrier diffusion length, due to scattering on extended defects. Electron injection in n- and p-type Gallium Oxide results in a significant increase of the diffusion length, even after its deterioration due to exposure to alpha- and proton-irradiation. Furthermore, post electron injection diffusion length in irradiated material exceeds that in Ga₂O₃ prior to irradiation and injection. The root cause of the electron injection-induced effect is attributed to the increase of minority carrier lifetime in the material due to trapping of non-equilibrium electrons on native point defects. It is, therefore, concluded that the electron injection is capable of “healing” the adverse impact of radiation in Ga₂O₃ and can be used for control of minority carrier transport and, therefore, device performance.

A single paragraph of about 200 words maximum. For research articles, abstracts should give a pertinent overview of the work. We strongly encourage authors to use the following style of structured abstracts, but without headings: (1) Background: place the question addressed in a broad context and highlight the purpose of the study; (2) Methods: describe briefly the main methods or treatments applied; (3) Results: summarize the article’s main findings; (4) Conclusions: indicate the main conclusions or interpretations. The abstract should be an objective representation of the article, it must not contain results which are not presented and substantiated in the main text and should not exaggerate the main conclusions.

Epstein-Barr virus (EBV)-encoded RNAs (EBERs) are structurally conserved small, noncoding RNAs constitutively expressed in EBV infection. Although primarily localised in the nucleus, EBERs are found in the cytoplasm and exosomes. However, the mechanism(s) of EBERs transport is not known. This study aimed to investigate the structural impact of EBER1 on its transport. EBER1 stem-loop (SL) deletion mutants (ΔSL1, ΔSL3 and ΔSL4) were created and stably transfected into HEK293T cells. The expression of EBER1 was quantified in total cell, nuclear, cytoplasmic and exosomal fractions. The quantification was performed in the presence of physiological expression of RPL22 and La, and after silencing them. These proteins are believed to be involved in EBER1 transport and secretion. Compared to the wildtype EBER1 transfectants, the expression level of EBER1 gene in all mutants was significantly lower in the total cell, cytoplasmic and exosomal fractions. However, ΔSL3 mutant showed significant nuclear retention. Silencing RPL22 resulted in increased nuclear-cytoplasmic trafficking of EBER1. Silencing La protein did not affect EBER1 secretion. Alternatively, the store-operated intracellular Ca2+ was found to correlate with EBER1 expression in exosomes. Taken together, EBER1 structure and its interaction with RPL22 appeared to be important in the nuclear-cytoplasmic transport of the RNA.

Despite several decades of research, the physics underlying translation – protein synthesis at the ribosome – remains poorly studied. For instance, the mechanism coordinating various events occurring in distant parts of the ribosome is unknown. Very recently, we have suggested that this allosteric mechanism could be based on the transport of electric charges (electron holes) along RNA molecules and localization of these charges in the functionally important areas; this assumption was justified using tRNA as an example. In this study, we turn to the ribosome and show computationally that holes can also efficiently migrate within the whole ribosomal small subunit (SSU). The potential sites of charge localization in SSU are revealed, and it is shown that most of them are located in the functionally important areas of the ribosome – intersubunit bridges, Fe4S4 cluster and the pivot linking the SSU head to the body. As a result, we suppose that hole localization within the SSU can affect intersubunit rotation (ratcheting) and SSU head swiveling, in agreement with the scenario of electronic coordination of ribosome operation. We anticipate that our findings will improve the understanding of the translation process and advance the molecular biology and medicine.

Public Transport has been seen since ages as the most environmentally sustainable mode of transport. The users of public transport are diverse and have different socio-economic character. Hence the public transport which is not only supposed to be environmentally sustainable but also envisaged to ensure equity amongst various stakeholders of society like the females, elderly and other vulnerable groups through its service. Gender in binary terms of being differentiated based on men and women is a social construct. Public transport systems in developing countries like India witness socio-cultural factors that shape the experience of women in public spaces by social norms extant in society. Along with this, gender-based issues related to public transport are social and behavioural shortcomings as a consequence of a lack of gender sensitivity. On similar lines, elderly have a negative experience involving safety threats, physical and psychological discomfort while accessing public transport systems. The literature published regarding such issues on the gender and elderly question in public transport systems have been studied and has been brought forth under a stand- alone narrative literature review. A literature review is a prerequisite to conducting either stand-alone reviews or as a preliminary study to be supported with quantitative or qualitative analysis. Here, a stand-alone literature review concerning issues in the public transport system in India has been performed. A narrative type of review is conducted to provide an overview of pre- existing published literature. Narrative overviews are useful educational articles as they help present a broad perspective on a topic and often define the development of a problem and/or ways to manage it. The semi-systematic or narrative-review approach is designed for topics that have been theorized differently and studied within diverse disciplines making it unfavourable to study under a full systematic-review process which majorly caters to reviewing quantitative researches. As narrative-styled literature reviews prefer a semi- systematic data collection method, utmost care has been taken to include perspectives from diverse disciplines. The scope of this review is restricted to summarizing the Indian policies, schemes of public transport in light of socio-equity consideration while narrowing the inherent discrepancies within the socio-cultural ethos of the Indian society which influences socio-equity consideration in public spaces in general and the modes of public transport in particular. Research articles from electronic databases were selected based on relevance to understand the issues this viewpoint, their essential findings and possible recommendations are formulated to provide a comprehensive summary of previous researches.

The article discusses the issues related to the safety of transport of dangerous goods by road. Research on accidents in transport unambiguously points to the human factor, which is most responsible for causing the accident. Determining the causes of driver unreliability in the hu-man-vehicle-environment system requires thorough research. Unfortunately, in this case, experimental research with human involvement is limited in scope. This leaves modeling and simulation of the behavior of the human factor, i.e., the driver transporting dangerous goods. The human being, due to its complexity, is a challenging element to parameterize. The literature presents various attempts to model human actions. In their work, the authors used heuristic methods, specifically fuzzy set techniques, to build a human factor model. In these models, human actions were specified using a verbal or linguistic description. The specificity of fuzzy sets allows to "naturally" limit the "precision" in describing human behavior. The model was built based on the author's questionnaire and expert research, based on which individual features were selected. Then, the traits were assigned appropriate states. The output parameter of the model is λL - the intensity of human error. The obtained values of the intensity of the accident caused by the driver's error were implemented into the author's method of risk assessment. They constituted one of the factors determining the probability of an accident in the transport of dangerous goods, which allowed to determine the optimal route of transport of these goods characterized by the lowest risk of an undesirable event on the route. The article presents the model's assumptions, structure, and features included in the model, which have the most significant influence on shaping the intensity of human error. The results of the simulation studies showed a diversified effect of the analyzed characteristics on the driver's efficiency.

Daily thousands of people and goods move along Brazilian Federal highways. Traffic accidents are numerous on these highways and have a significant impact, whether on the economy or the health system. Identifying predictor variables, the probability of an event occurring and how to mitigate them are of paramount importance for the actions of the transit authorities that manage these roads. The main contribution of this study is the development of a predictive machine learning model which uses open data to shows graphically the critical points in the highways. This model is fully reproducible and can be applied to any region worldwide helping to minimize the number of accidents and to prevent deaths by automotive collisions. For this study, 43 variables were analyzed supporting the identification of the causes of accidents with fatal victims on the main highways in the south of Brazil. RoadLytics is proposed as a supervised machine learning model, using the Random Forest algorithm to analyze about 33 thousand occurrences between 2017 and 2020. An exploratory analysis of the data was carried out to support the modeling and to facilitate data visualization. In this sense, heat maps were developed to support the analysis and identification of potential risk areas. The results show that BR386 highway registers the highest number of fatal occurrences, regardless of the season. Additionally, concerning the weather conditions, the analysis shows that 52% of accidents occurred in favorable conditions, such as clear skies, victimizing 501 people. The driver’s lack of attention is the main reason for the accidents’ occurrences. Applying the developed model, an accuracy of 77% was achieved for the classification of fatal accidents.

The monocarboxylate transporters 8 (MCT8) and 10 (MCT10) are important for thyroid hormone (TH) uptake and signaling. Reduced TH activity is associated with impaired development, weight gain and discomfort. We hypothesized that autoantibodies (aAb) to MCT8 or MCT10 are prevalent in thyroid disease and obesity. Analytical tests for MCT8-aAb and MCT10-aAb were developed and characterized with commercial antiserum. Serum samples from healthy controls, thyroid patients and young overweight subjects were analyzed, and prevalence of the aAb was compared. MCT8-aAb were additionally tested for biological effects on thyroid hormone uptake in cell culture. Positive MCT8-aAb and MCT10-aAb were detected in all three clinical cohorts analyzed. MCT8-aAb were most prevalent in thyroid patients (11.9%) as compared to healthy controls (3.8%) and overweight adolescents (4.2%). MCT8-aAb positive serum reduced T4 uptake in cell culture in comparison to MCT8-aAb negative control serum. Prevalence of MCT10-aAb was highest in the group of thyroid patients as compared to healthy subjects or overweight adolescents (9.0% versus 4.5% and 6.3%, respectively). We conclude that MCT8 and MCT10 represent autoantigens in humans, and that MCT8-aAb may interfere with regular TH uptake and signaling. The increased prevalence of MCT8-aAb and MCT10-aAb in thyroid disease suggests that their presence may be of pathophysiological relevance. This hypothesis deserves an analysis in large prospective studies.

In recent years, marine, freshwater and terrestrial pollution with microplastics has been discussed extensively, whereas atmospheric microplastic transport has been largely overlooked. Here, we present the first global simulation of atmospheric transport of microplastic particles produced by road traffic (TWPs – tire wear particles and BWPs – brake wear particles), a major source that can be quantified relatively well. We find a high transport efficiency of these particles to remote regions, such as the Arctic Ocean (14%). About 34% of the emitted coarse TWPs and 30% of the emitted coarse BWPs (100 kt yr^-1 and 40 kt yr^-1 respectively) were deposited in the World Ocean. These amounts are of similar magnitude as the total estimated terrestrial and riverine transport of TWPs and fibres to the ocean (64 kt yr^-1). Atmospheric transport of microplastics is thus an underestimated threat to global terrestrial and marine ecosystems and affects air quality on a global scale, especially considering that other large but highly uncertain emissions of microplastics to the atmosphere exist. High latitudes and the Arctic are highlighted as an important receptor of mid-latitude emissions of road microplastics, which may imply a future climatic risk, considering their affinity to absorb solar radiation and accelerate melting.

This paper sets out three visions for the year 2035 which bring about a radical change in the level of walking, cycling and public transport in Turkish urban areas. A participatory visioning technique was structured according to a three-stage technique: (i) Extensive online comprehensive survey. In which potential transport measures were researched for their relevance to promoting sustainable transport in future Turkish urban areas; (ii) Semi-structured interviews. Where transport strategy suggestions were developed in the context of the possible imaginary urban areas and their associated contextual description of the imaginary urban areas for each vision; (iii) Participatory workshops. Where an innovative method was developed to explore various creative future choices and alternatives. Overall, this paper indicates that the content of the visions was reasonable, but such visions need a considerable degree of consensus and radical approaches to tackling them.

Nanocrystalline La_1-xNd_xFeO₃ powders with different concentrations of Nd³⁺ have been synthesized by modified Pechini method. Their structure was studied by X-ray powder diffraction (XRD). Further, La_1-xNd_xFeO₃ nanoceramics were prepared by high pressure sintering technique. The luminescence spectra of the powders were investigated as a function of concentration of active dopant to check the possible energy transfers observed due to Nd³⁺ concentration changes. The electrical and magnetic properties of the powders and ceramics were investigated to determine the effect of Nd³⁺ doping on the dielectric permittivity and magnetization in the wide frequency range.

In this report we have discussed the important role of molecular modeling, especially the use of the molecular dynamics method, in investigating transport processes in nanoporous materials such as membranes. With the availability of high performance computers, molecular modeling can now be used to study rather complex systems at a fraction of the cost or time requirements of experimental studies. Molecular modeling techniques have the advantage of being able to access spatial and temporal resolution which are difficult to reach in experimental studies. For example, sub-Angstrom level spatial resolution is very accessible as is sub-femtosecond temporal resolution. Due to these advantages, simulation can play two important roles: Firstly because of the increased spatial and temporal resolution, it can help understand phenomena not well understood. As an example, we discuss the study of reverse osmosis processes. Before simulations were used it was thought the separation of water from salt was purely a coulombic phenomenon. However, by applying molecular simulation techniques, it was clearly demonstrated that the solvation of ions made the separation in effect a steric separation and it was the flux which was strongly affected by the coulombic interactions between water and the membrane surface. Additionally, because of their relatively low cost and quick turnaround (by using multiple processor systems now increasingly available) simulations can be a useful screening tool to identify membranes for a potential application. To this end, we have described our studies in determining the most suitable zeolite membrane for redox flow battery applications. As computing facilities become more widely available and new computational methods are developed, we believe molecular modeling will become a key tool in the study of transport processes in nanoporous materials.

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

There is a large potential for cost-effective solutions to reduce greenhouse gas emissions and to improve the sustainability of the transport sector that is yet unexploited, in particular in the urban context. Considering the cost-effectiveness and the potential for co-benefits, it is hard to understand why energy gains and mitigation action in the transport sector is still lagging behind the potential. Particularly interesting is the fact that there is substantial difference among countries with relatively similar economic performances, such as the OECD countries in the development of their transport CO2 emission over the past thirty years despite the fact that these countries had relatively similar access to efficient technologies and vehicles. This study aims to apply some well established political science theories on the particular example of climate change mitigation in the transport sector in order to identify some of the factors that could help explain the variations in success of policies and strategies in this sector. The analysis suggests that institutional arrangements that contribute to consensus building in the political process provide a high level of political and policy stability which is vital to long-term changes in energy end-use sectors that rely on long-term investments. However, there is no direct correlation between institutional structures, e.g. corporatism and success in reducing greenhouse gas emissions in the transport sector. Environmental objectives need to be built into the consensus-based policy structure before actual policy progress can be observed. This usually takes longer in consensus democracies than in politically more agile majoritarian policy environments, but the policy stability that builds on corporatist institutional structures is likely to experience changes over a longer-term, in this case to a shift towards low-carbon transport that endures.

In the present work, we investigate the possibility that long-range airborne transport of infectious aerosols could initiate an epidemic outbreak at distances downwind beyond one hundred kilometers. For this, we have developed a simple atmospheric transport box-model which, for a hypothetical case of a COVID-19 outbreak, was compared to a more sophisticated 3-dimensional transport-dispersion model (HYSPLIT) calculation. Coupled with an extended Wells-Riley description of infection airborne spread, it shows that, the very low probability of outdoor transmission can be compensated by high numbers and densities, such as occurs in large cities, of infected and susceptible people in the source upwind and in the target downwind respectively. This may result in the creation of a few primary cases. It is worth pointing out that the probability of being infected remains very small at the individual level. Therefore, this process alone, which depends on population sizes, geography, seasonality and meteorology, can only “trigger” an epidemic which could then spread by the standard infection routes

Why did inanimate materials evolve into complex organisms and societies on Earth? This is a fundamental scientific question that has captivated humans for millennia. Here we propose the Carbon-Based Evolutionary Theory (CBET) to provide novel, direct, and explicit answers to this question. The CBET identifies three key mechanisms based on some principles of physics and chemistry (e.g., laws of thermodynamics) and some features of Earth and carbon-based entities (CBEs): the driving force mechanism that provides energy, the structural mechanism that generates new functions, and the natural selection mechanism that accumulates orderliness, all for the evolution of CBEs. These mechanisms lead to the progression from chemical to biological and social evolution, marked by the escalating hierarchy of CBEs and the increase in the quantity, diversity, and orderliness of high-hierarchy CBEs. The CBET clarifies the natural roots of multiple pivotal and seemingly paradoxical social management notions, such as inclusiveness and competition, altruism and selfishness, freedom and restriction, as well as inherited advantages and acquired strengths. It advocates for the balanced, harmonious, and peaceful development of human society as well as the integration of all countries into a single harmonious social collective. The CBET unifies biology with physics and chemistry and could be a basic theory shared by the natural sciences and the social sciences. It could also be significant in the rational development of human society.

Gestational diabetes mellitus (GDM) is a hyperglycemia state that is typically diagnosed by an oral glucose tolerance test (OGTT), which is unpleasant, time-consuming, poorly reproducible, and tardy. The machine learning (ML) predictive models that have been proposed to improve GDM diagnosis are usually based on instrumental methods that take hours to get a result. Near-infrared (NIR) spectroscopy, a simple, fast and low-cost analytical technique has never been assessed for the prediction of GDM. This study aims to develop ML predictive models for GDM based on NIR spectroscopy, and to evaluate their potential as early detection or alternative screening tools according to their predictive power and time of analysis. Serum samples from the first (before GDM diagnosis) and the second (at the time of GDM diagnosis) trimester of pregnancy were analyzed by NIR spectroscopy. Four spectral ranges were considered, and 80 pretreatments were tested for each. NIR data-based models were built with single- and multi-block ML techniques. Every model was subjected to double cross-validation. The best first and second trimester models got areas under the receiver operating characteristic curve of 0.5768 ± 0.0635 and 0.8836 ± 0.0259, respectively. This is the first study reporting NIR spectroscopy-based methods for the prediction of GDM. The developed methods allow to predict GDM from 10 µL of serum in only 32 minutes. They are simple and fast, and have a great potential to be applied in clinical practice, especially as alternative screening tools to the OGTT at the time of GDM diagnosis.

Generative artificial intelligence tools are flourishing across various sciences, particularly in the educational domain. ChatGPT, with its versions 3.5 and 4.0, stands out for its multilingual capabilities, catering to both students and educators. This research aimed to evaluate the performance differences between these versions, and importantly, to compare the accuracy of ChatGPT's responses in English versus Arabic. In our study, we presented ChatGPT with 39 chemistry problems related to 6th-7th grade curriculum, including twenty-five open questions and fourteen multiple-choice questions. Each response was categorized as accurate, partially accurate, or inaccurate. Our analysis, focused on trends across versions and languages, revealed significant enhancements in version 4.0, particularly in its ability to process Arabic. However, despite these improvements, our findings indicate that responses in English consistently outperformed those in Arabic in terms of accuracy. In light of this discrepancy, we suggest that ChatGPT either incorporates additional Arabic databases into its training regimen or develops a code that adopts the following strategy to ensure more accurate responses in science education: questions should first be translated from Arabic to English, addressed, and then retranslated into Arabic before being presented to the user. This approach takes advantage of the greater accuracy of responses in English to benefit Arabic-speaking users, and it may also improve outcomes for speakers of other languages who experience less precise answers in the fields of chemistry or science education.

: Flotation performance in plants can significantly be affected by seasonal variations in different parts of the world. This is generally attributed to the changes in water temperature and pulp temperature in flotation plants, type and concentration of dissolved ions in process water. Extreme temperature conditions may be the major factor affecting flotation performance and mask the influence of water chemistry. Therefore, the interactive effects of the temperature and water chemistry should be taken into consideration, particularly for mine sites experiencing extreme temperature conditions. In this paper, effects of temperature, sulphate (SO42-), thiosulphate (S2O32-) and calcium (Ca2+) ions on the flotation performance of a Cu-Pb-Zn complex sulfide ore were investigated using a statistical experimental design and modelling approach. Batch scale kinetic flotation tests were conducted using the sequential flotation flowsheet of a bulk Cu-Pb flotation stage followed by a zinc rougher flotation stage. The results of the zinc flotation section were used for the statistical evaluation since the zinc concentrate was the product with an economic value for the mine. The results were evaluated using ANOVA analysis and regression analysis to determine the significant parameters and derive individual regression models for each flotation response with Design Expert software version 6.0.8. Individual regression models were developed using the significant main effects and their interactions for each flotation response. Then, the models were used to determine the concentration of the dissolved ions and pulp temperature required to achieve the maximum zinc recovery, maximum zinc grade or the optimum zinc grade and recovery. The details of statistical experimental design, discussions on the effects of the experimental factors and their interactions on the flotation performance and development of regression models are discussed in this paper.