Search results for: molecular modelling

Authors: Tao Qu, Chandra Prakash, Vikas Tomar

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The interfaces between organic and inorganic phases in natural materials have been shown to be a key factor contributing to their high performance. This work analyzes crack propagation in a 2-ply laminate subjected to uniaxial tensile mode-I crack propagation loading that has laminate properties derived based on biological material constituents (marine exoskeleton- chitin and calcite). Interfaces in such laminates are explicitly modeled based on earlier molecular simulations performed by authors. Extended finite element method and cohesive zone modeling based simulations coupled with theoretical analysis are used to analyze crack propagation. Analyses explicitly quantify the effect that interface mechanical property variation has on the delamination as well as the transverse crack propagation in examined 2-ply laminates.

Keywords: chitin, composites, interfaces, fracture

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Authors: Xiaohui Zhao, Shahan Mafuz

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Context-aware technologies provide system applications with the awareness of environmental conditions, customer behaviour, object movements, etc. Further, with such capability system applications can be smart to adapt intelligently their responses to the changing conditions. Concerning business operations, this promises businesses that their business processes can run more intelligently, adaptively and flexibly, and thereby either improve customer experience, enhance reliability of service delivery, or lower operational cost, to make the business more competitive and sustainable. Aiming at realizing such context-aware business process management, this paper firstly explores its potential benefit and then identifies some gaps between the current business process management support and the expected. In addition, some preliminary solutions are also discussed with context definition, rule-based process execution, run-time process evolution, etc. A framework is also presented to give a conceptual architecture of context-aware business process management system to guide system implementation.

Keywords: business process adaptation, business process evolution, business process modelling, and context awareness

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Authors: Fahmida Khalique Nitu

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Little is known on the biosafety level of Vibrio parahaemolyticus in estuarine fish in Bangladesh. The purpose of this study was to investigate the prevalence and concentration of V. parahaemolyticus in estuarine fishes using the Polymerase Chain Reaction( PCR) method . The study was conducted on 37 fishes of different species from different types of estuarine fish commonly sold at city markets. Sampling was done on the intestinal tract and gills of each fish. The prevalence of V. parahaemolyticus was found to be 29.72% with higher percentages detected in samples from the gills (89.28%) followed by the intestinal tract (10.71%). The density of Vibrio spp. in the gill of estuarine fishes with an average was 4.4 x103CFU/g and in the intestine samples was 1.5x103 CFU/g. The outcome of the biosafety assessment V. parahaemolyticus in estuarine fish indicates another potential source of food safety issues to consumers.

Keywords: biosafety, estuarine, prevalence, Vibrios

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Authors: Sadao Araki, Daisuke Gondo, Satoshi Imasaka, Hideki Yamamoto

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The separation of organic compounds from aqueous solutions is a key technology for recycling valuable organic compounds and for the treatment of wastewater. The wastewater from chemical plants often contains organic compounds such as ethyl acetate (EA), methylethyl ketone (MEK) and isopropyl alcohol (IPA). In this study, we prepared hydrophobic silica membranes by a sol-gel method. We used phenyltrimethoxysilane (PhTMS), ethyltrimethoxysilan (ETMS), Propyltrimethoxysilane (PrTMS), N-butyltrimethoxysilane (BTMS), N-Hexyltrimethoxysilane (HTMS) as silica sources to introduce each functional groups on the membrane surface. Cetyltrimethyl ammonium bromide (CTAB) was used as a molecular template to create suitable pore that enable the permeation of organic compounds. These membranes with five different functional groups were characterized by SEM, FT-IR, and permporometry. Thicknesses and pore diameters of silica layer for all membrane were about 1.0 μm and about 1 nm, respectively. In other words, functional groups had an insignificant effect on the membrane thicknesses and the formation of the pore by CTAB. We confirmed the effect of functional groups on the flux and separation factor for ethyl acetate (EA), methyl ethyl ketone, acetone and 1-butanol (1-BtOH) /water mixtures. All membranes showed a high flux for ethyl acetate compared with other compounds. In particular, the hydrophobic silica membrane prepared by using BTMS showed 0.75 kg m-2 h-1 of flux for EA. For all membranes, the fluxes of organic compounds showed the large values in the order corresponding to EA > MEK > acetone > 1-BtOH. On the other hand, carbon chain length of functional groups among ETMS, PrTMS, BTMS, PrTMS and HTMS did not have a major effect on the organic flux. Although we confirmed the relationship between organic fluxes and organic molecular diameters or fugacity of organic compounds, these factors had a low correlation with organic fluxes. It is considered that these factors affect the diffusivity. Generally, permeation through membranes is based on the diffusivity and solubility. Therefore, it is deemed that organic fluxes through these hydrophobic membranes are strongly influenced by solubility. We tried to estimate the organic fluxes by Hansen solubility parameter (HSP). HSP, which is based on the cohesion energy per molar volume and is composed of dispersion forces (δd), intermolecular dipole interactions (δp), and hydrogen-bonding interactions (δh), has recently attracted attention as a means for evaluating the resolution and aggregation behavior. Evaluation of solubility for two substances can be represented by using the Ra [(MPa)1/2] value, meaning the distance of HSPs for both of substances. A smaller Ra value means a higher solubility for each substance. On the other hand, it can be estimated that the substances with large Ra value show low solubility. We established the correlation equation, which was based on Ra, of organic flux at low concentrations of organic compounds and at 295-325 K.

Keywords: hydrophobic, membrane, Hansen solubility parameter, functional group

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Authors: Emilia Hunt, Sally C. Reynolds, Fiona Coward, Fabio Parracho Silva, Philip Hopley

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Ecological niche modeling is widely used in conservation studies, but application to the extinct hominin species is a relatively new approach. Being able to understand what ecological niches were occupied by respective hominin species provides a new perspective into influences on evolutionary processes. Niche separation or overlap can tell us more about specific requirements of the species within the given timeframe. Many of the ancestral species lived through enormous climate changes: glacial and interglacial periods, changes in rainfall, leading to desertification or flooding of regions and displayed impressive levels of adaptation necessary for their survival. This paper reviews niche modeling methodologies and their application to hominin studies. Traditional conservation methods might not be directly applicable to extinct species and are not comparable to hominins. Hominin niche also includes aspects of technologies, use of fire and extended communication, which are not traditionally used in building conservation models. Future perspectives on how to improve niche modeling for extinct hominin species will be discussed.

Keywords: hominin niche, climate change, evolution, adaptation, ecological niche modelling

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Authors: Amgad Rezk, Heba Ahmed, Leslie Yeo

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Ultrasound presents a powerful means for material synthesis. In this talk, we showcase a new field demonstrating the possibility for harnessing sound energy sources at considerably higher frequencies (10 MHz to 1 GHz) compared to conventional ultrasound (kHz and up to ~2 MHz) for crystalising and manipulating a variety of nanoscale materials. At these frequencies, cavitation—which underpins most sonochemical processes—is largely absent, suggesting that altogether fundamentally different mechanisms are at dominant. Examples include the crystallization of highly oriented structures, quasi-2D metal-organic frameworks and nanocomposites. These fascinating examples reveal how the highly nonlinear electromechanical coupling associated with high-frequency surface vibration gives rise to molecular ordering and assembly on the nano and microscale.

Keywords: high-frequency acoustics, microfluidics, crystallisation, composite nanomaterials

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Authors: Ananta R. Adhikari

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In today's era, polymer composite utilization has witnessed a significant increase across various fronts of material science advancement. Despite the development of many highly sophisticated technologies aimed at modifying polymer composites, there persists a quest for a technology that is straightforward, energy-efficient, easily controllable, cost-effective, time-saving, and environmentally friendly. Microwave technology has emerged as a major technique in material synthesis and modification due to its unique characteristics such as rapid, selective, uniform heating, and, particularly, direct heating based on molecular interaction. This study will be about the utilization of microwave energy as an alternative technique for material processing. Specifically, we will explore ongoing research conducted in our laboratory, focusing on its applications in the medical field.

Keywords: polymer composites, material processing, microstructure, microwave radiation

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Authors: Yichao Liu, Peter Fransson, Julian Heidecke, Jonas Wallin, Joacim Rockloev

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Dengue, a mosquito-borne viral disease, poses a significant public health challenge in endemic tropical or subtropical countries, including Sri Lanka. To reveal insights into the complexity of the dynamics of this disease and study the drivers, a comprehensive model capable of both robust forecasting and insightful inference of drivers while capturing the co-circulating of several virus strains is essential. However, existing studies mostly focus on only one aspect at a time and do not integrate and carry insights across the siloed approach. While mechanistic models are developed to capture immunity dynamics, they are often oversimplified and lack integration of all the diverse drivers of disease transmission. On the other hand, purely data-driven methods lack constraints imposed by immuno-epidemiological processes, making them prone to overfitting and inference bias. This research presents a hybrid model that combines machine learning techniques with mechanistic modelling to overcome the limitations of existing approaches. Leveraging eight years of newly reported dengue case data, along with socioeconomic factors, such as human mobility, weekly climate data from 2011 to 2018, genetic data detecting the introduction and presence of new strains, and estimates of seropositivity for different districts in Sri Lanka, we derive a data-driven vector (SEI) to human (SEIR) model across 16 regions in Sri Lanka at the weekly time scale. By conducting ablation studies, the lag effects allowing delays up to 12 weeks of time-varying climate factors were determined. The model demonstrates superior predictive performance over a pure machine learning approach when considering lead times of 5 and 10 weeks on data withheld from model fitting. It further reveals several interesting interpretable findings of drivers while adjusting for the dynamics and influences of immunity and introduction of a new strain. The study uncovers strong influences of socioeconomic variables: population density, mobility, household income and rural vs. urban population. The study reveals substantial sensitivity to the diurnal temperature range and precipitation, while mean temperature and humidity appear less important in the study location. Additionally, the model indicated sensitivity to vegetation index, both max and average. Predictions on testing data reveal high model accuracy. Overall, this study advances the knowledge of dengue transmission in Sri Lanka and demonstrates the importance of incorporating hybrid modelling techniques to use biologically informed model structures with flexible data-driven estimates of model parameters. The findings show the potential to both inference of drivers in situations of complex disease dynamics and robust forecasting models.

Keywords: compartmental model, climate, dengue, machine learning, social-economic

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Authors: Mohanad Talal Alfach

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This paper concerns the seismic behaviour of soil-piles-bridge reinforced by additional micropiles. The analysis carried out by three-dimensional finite element modelling using the FE software ABAQUS. The soil behaviour is assumed to be elastic with Rayleigh damping, while the micropiles are modeled as 3D elastic beam elements. The bridge deck slab was represented by a concentrated mass at the top of the pier column. The interaction between the added micropiles and the existing piles as well as the performance of the retrofitted soil-pile-superstructure system were investigated for different configurations of additional micropiles (number, position, inclination). Numerical simulation results show that additional micropiles constitute an efficient retrofitting solution. Analysis of results also shows that spacing between existing piles and retrofitting micropiles has little effect; while it is observed a substantial improvement (in case of weak piles/micropiles - soil interface) with reducing the inclination angle of retrofitting micropiles.

Keywords: retrofitting, seismic, finite element, micropiles, elastic

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Authors: Apolinar Picado, Ronald Solís, Rafael Gamero

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The thin-layer drying characteristics of instant coffee solution were investigated in a laboratory tunnel dryer. Drying experiments were carried out at three temperatures (80, 100 and 120 °C) and an air velocity of 1.2 m/s. Drying experimental data obtained are fitted to six (6) thin-layer drying models using the non-linear least squares regression analysis. The acceptability of the thin-layer drying model has been based on a value of the correlation coefficient that should be close to one, and low values for root mean square error (RMSE) and chi-square (x²). According to this evaluation, the most suitable model for describing drying process of thin-layer instant coffee solution is the Page model. Further, the effective moisture diffusivity and the activation energy were computed employing the drying experimental data. The effective moisture diffusivity values varied from 1.6133 × 10⁻⁹ to 1.6224 × 10⁻⁹ m²/s over the temperature range studied and the activation energy was estimated to be 162.62 J/mol.

Keywords: activation energy, diffusivity, instant coffee, thin-layer models

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Authors: Fernando P. Silva, Valter J. S. Leite, Erivelton G. Nepomuceno

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In this paper, a nonlinear controller design for an omnidirectional mobile is presented. The robot controller consists of an inner-loop controller and an outer-loop controller, the first is designed using state feedback (robust allocation) and the second controller is designed based on Robust Multi Inversion (RMI) approach. The objective of RMI controller is rendering the robust inversion of the dynamic, when the model is affected by uncertainties. A model nonlinear MIMO of an omni-directional robot (small-league of Robocup) is used to simulate the RMI approach. The parameters of linear and nonlinear model are varied to cause modelling uncertainties among the model and the real model (real system) generating an error in inner-loop controller signal that must be compensated by RMI controller. The simulation test results show that the RMI is capable of compensating the uncertainties and keep the system stable and controlled under uncertainties.

Keywords: robust multi inversion, omni-directional robot, robocup, nonlinear control

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Authors: T. Zitoun, M. Bouhadef

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When a partially or completely immersed solid moves in a liquid such as water, it undergoes a force called hydrodynamic drag. Reducing this force has always been the objective of hydrodynamic engineers to make water slide better on submerged bodies. This paper deals with the examination of the different terms composing the analytical solution of the flow over an obstacle embedded at the bottom of a hydraulic channel. We have chosen to use a linear method to study a two-dimensional flow over an obstacle, in order to understand the evolution of the drag. We set the following assumptions: incompressible inviscid fluid, irrotational flow, low obstacle height compared to the water height. Those assumptions allow overcoming the difficulties associated with modelling these waves. We will mathematically formulate the equations that allow the determination of the stream function, and then the free surface equation. A similar method is used to determine the exact analytical solution for an obstacle in the shape of a sinusoidal arch.

Keywords: analytical solution, free-surface wave, hydraulic channel, inviscid fluid

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Authors: Waheed Akhtar

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In the current study, we aim to access the different month-wise reproductive biology of S. esocinus. Samples were collected from Rive Swat in the period of March 2022 to March 2023. Samples were collected using different gills nets of different sizes. Gonado Somatic Index and fecundity were studied using gravimetric to identify the breeding season and reproductive potential. The highest GSI was recorded in the month of April and November. Male to female ratio was in balance. The weight of the fish, size of the fish and ovary were parallel to the fecundity. This is the baseline study for the breeding biology of S. esocinus and further molecular study is required to identify the internal and external factors associated with the breeding biology of S. esocinus.

Keywords: snow trout, length and weight relationship, fecundity, river Swat

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Authors: Cynthia Sau Chun Yip, Richard Fielding

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High meat and especially red meat intakes are significantly and positively associated with a multiple burden of diseases and also high greenhouse gas (GHG) emissions. This study investigated population meat intake patterns in Hong Kong. It quantified the burden of disease and GHG emission outcomes by modeling to adjust Hong Kong population meat intakes to recommended healthy levels. It compared age- and sex-specific population meat, fruit and vegetable intakes obtained from a population survey among adults aged 20 years and over in Hong Kong in 2005-2007, against intake recommendations suggested in the Modelling System to Inform the Revision of the Australian Guide to Healthy Eating (AGHE-2011-MS) technical document. This study found that meat and meat alternatives, especially red meat intakes among Hong Kong males aged 20+ years and over are significantly higher than recommended. Red meat intakes among females aged 50-69 years and other meat and alternatives intakes among aged 20-59 years are also higher than recommended. Taking the 2005-07 age- and sex-specific population meat intake as baselines, three counterfactual scenarios of adjusting Hong Kong adult population meat intakes to AGHE-2011-MS and Pre-2011 AGHE recommendations by the year 2030 were established. Consequent energy intake gaps were substituted with additional legume, fruit and vegetable intakes. To quantify the consequent GHG emission outcomes associated with Hong Kong meat intakes, Cradle-to-ready-to-eat lifecycle assessment emission outcome modelling was used. Comparative risk assessment of burden of disease model was used to quantify the health outcomes. This study found adjusting meat intakes to recommended levels could reduce Hong Kong GHG emission by 17%-44% when compared against baseline meat intake emissions, and prevent 2,519 to 7,012 premature deaths in males and 53 to 1,342 in females, as well as multiple burden of diseases when compared to the baseline meat intake scenario. Comparing lump sum meat intake reduction and outcome measures across the entire population, and using emission factors, and relative risks from individual studies in previous co-benefit studies, this study used age- and sex-specific input and output measures, emission factors and relative risks obtained from high quality meta-analysis and meta-review respectively, and has taken government dietary recommendations into account. Hence evaluations in this study are of better quality and more reflective of real life practices. Further to previous co-benefit studies, this study pinpointed age- and sex-specific population and meat-type-specific intervention points and leverages. When compared with similar studies in Australia, this study also showed that intervention points and leverages among populations in different geographic and cultural background could be different, and that globalization also globalizes meat consumption emission effects. More regional and cultural specific evaluations are recommended to promote more sustainable meat consumption and enhance global food security.

Keywords: burden of diseases, greenhouse gas emissions, Hong Kong diet, sustainable meat consumption

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Authors: M. Karimpour, N. Elkhoury, L. Hitihamillage, S. Moridpour, R. Hesami

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There is a necessity among rail transportation authorities for a superior understanding of the rail track degradation overtime and the factors influencing rail degradation. They need an accurate technique to identify the time when rail tracks fail or need maintenance. In turn, this will help to increase the level of safety and comfort of the passengers and the vehicles as well as improve the cost effectiveness of maintenance activities. An accurate model can play a key role in prediction of the long-term behaviour of railroad tracks. An accurate model can decrease the cost of maintenance. In this research, the rail track degradation is predicted using an autoregressive moving average with exogenous input (ARMAX). An ARMAX has been implemented on Melbourne tram data to estimate the values for the tram track degradation. Gauge values and rail usage in Million Gross Tone (MGT) are the main parameters used in the model. The developed model can accurately predict the future status of the tram tracks.

Keywords: ARMAX, dynamic systems, MGT, prediction, rail degradation

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Authors: Preeti Aghalayam, Jay Shah

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Underground coal gasification (UCG) is the in-situ gasification of unmineable coals to produce syngas. In UCG, gasifying agents are injected into the coal seam, and a reactive cavity is formed due to coal consumption. The cavity formed is typically hemispherical, and this report consists of the MATLAB model of the UCG cavity to predict the composition of the output gases. There are seven radial and two time-variant ODEs. A MATLAB solver (ode15s) is used to solve the radial ODEs from the above equations. Two for-loops are implemented in the model, i.e., one for time variations and another for radial variation. In the time loop, the radial odes are solved using the MATLAB solver. The radial loop is nested inside the time loop, and the density odes are numerically solved using the Euler method. The model is validated by comparing it with the literature results of laboratory-scale experiments. The model predicts the radial and time variation of the product gases inside the cavity.

Keywords: gasification agent, MATLAB model, syngas, underground coal gasification (UCG)

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Authors: Sidi Yang, Haiyi Zhang

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Twitter is a microblogging platform, where millions of users daily share their attitudes, views, and opinions. Using a probabilistic Latent Dirichlet Allocation (LDA) topic model to discern the most popular topics in the Twitter data is an effective way to analyze a large set of tweets to find a set of topics in a computationally efficient manner. Sentiment analysis provides an effective method to show the emotions and sentiments found in each tweet and an efficient way to summarize the results in a manner that is clearly understood. The primary goal of this paper is to explore text mining, extract and analyze useful information from unstructured text using two approaches: LDA topic modelling and sentiment analysis by examining Twitter plain text data in English. These two methods allow people to dig data more effectively and efficiently. LDA topic model and sentiment analysis can also be applied to provide insight views in business and scientific fields.

Keywords: text mining, Twitter, topic model, sentiment analysis

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Authors: V. Verma, Syed Riyaz-ul-Hassan

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Staphylococcus aureus is one of the most commonly found pathogenic bacteria and is hard to eliminate from the human environment. It is responsible for many nosocomial infections, besides being the main causative agent of food intoxication by virtue of its variety of enterotoxins. Routine detection of S. aureus in food is usually carried out by traditional methods based on morphological and biochemical characterization. These methods are time-consuming and tedious. In addition, misclassifications with automated susceptibility testing systems or commercially available latex agglutination kits have been reported by several workers. Consequently, there is a need for methods to specifically discriminate S. aureus from other staphylococci as quickly as possible. Data on protocols developed using molecular means like PCR technology will be presented for rapid and specific detection of this pathogen in food, clinical and environmental samples, especially milk.

Keywords: food Pathogens, PCR technology, rapid and specific detection, staphylococcus aureus

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Authors: Wenjin Zhu, Ian E. Jacobs, Henning Sirringhaus

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This project delves into the efficiency of uniaxial alignment and ion exchange doping as methods to optimize the thermoelectric properties of organic polymers. The anisotropic nature of charge transport in conjugated polymers is capitalized upon through the uniaxial alignment of polymer backbones, ensuring charge transport is streamlined along these backbones. Ion exchange doping has demonstrated superiority over traditional molecular and electrochemical doping methods, amplifying charge carrier densities. By integrating these two techniques, we've observed marked improvements in the thermoelectric attributes of specific conjugated polymers such as PBTTT and DPP based polymers. We demonstrate respectable power factors of 172.6 μW m⁻¹ K⁻² in PBTTT system and 41.7 μW m⁻¹ K⁻² in DPP system.

Keywords: organic electronics, thermoelectrics, uniaxial alignment, ion exchange doping

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Authors: Marc Sader, Michiel Stock, Bernard De Baets

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Considering a large amount of adsorption data of adsorbate gases on adsorbent materials in literature, it is interesting to predict such adsorption data without experimentation. A quantitative structure-activity relationship (QSAR) is developed to correlate molecular characteristics of gases and existing knowledge of materials with their respective adsorption properties. The application of Random Forest, a machine learning method, on a set of adsorption isotherms at a wide range of partial pressures and concentrations is studied. The predicted adsorption isotherms are fitted to several adsorption equations to estimate the adsorption properties. To impute the adsorption properties of desired gases on desired materials, leave-one-out cross-validation is employed. Extensive experimental results for a range of settings are reported.

Keywords: adsorption, predictive modeling, QSAR, random forest

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Authors: Alexander Blokhin, Ekaterina Kruglova, Boris Semisalov

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Mathematical model based on the mesoscopic theory of polymer dynamics is developed for numerical simulation of the flows of polymeric liquid between two coaxial cylinders. This model is a system of nonlinear partial differential equations written in the cylindrical coordinate system and coupled with the heat conduction equation including a specific dissipation term. The stationary flows similar to classical Poiseuille ones are considered, and the resolving equations for the velocity of flow and for the temperature are obtained. For solving them, a fast pseudospectral method is designed based on Chebyshev approximations, that enables one to simulate the flows through the channels with extremely small relative values of the radius of inner cylinder. The numerical analysis of the dependance of flow on this radius and on the values of dissipation constant is done.

Keywords: dynamics of polymeric liquid, heat dissipation, singularly perturbed problem, pseudospectral method, Chebyshev polynomials, stabilization technique

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Authors: Sen Tanmoy, Jain Sarika, Panda Jagabandhu

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The studies regarding the impact of urbanization using the WRF-ARW model rely heavily on the static geographical information selected, including domain configuration and land use land cover (LULC) data. Accurate representation of LULC data provides essential information for understanding urban growth and simulating meteorological parameters such as temperature, precipitation etc. Researchers are using different LULC data as per availability and their requirements. As far as India is concerned, we have very limited resources and data availability. So, it is important to understand how we can optimize our results using limited LULC data. In this review article, we explored how a LULC map is generated from different sources in the Indian context and what its significance is in WRF-ARW modeling to study urbanization/Climate change or any other meteorological parameters. Bibliometric analyses were also performed in this review article based on countries of study and indexed keywords. Finally, some key points are marked out for selecting the most suitable LULC map for any urbanization-related study.

Keywords: LULC, LULC mapping, LANDSAT, WRF-ARW, ISRO, bibliometric Analysis.

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Authors: Mohammed Nabeel Khan, C. Perisamy

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Convective vortices are normal highlights of air that ingest lower-entropy-energy at higher temperatures than they dismiss higher-entropy-energy to space. By means of the thermodynamic proficiency, it has been anticipated that the force of convective vortices relies upon the profundity of the convective layer. The atmospheric vortex engine is proposed as a gadget for delivering mechanical energy by methods for artificially produced vortex. The task of the engine is in view of the certainties that the environment is warmed from the base and cooled from the top. By generation of the artificial vortex, it is planned to take out the physical solar updraft tower and decrease the capital of the solar chimney power plants. The study shows the essentials of the atmospheric vortex engine, furthermore, audits the cutting edge in subject. Moreover, the study talks about a thought on using the solar energy as heat source to work the framework. All in all, the framework is attainable and promising for electrical power production.

Keywords: AVE, atmospheric vortex engine, atmosphere, updraft, vortex

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Authors: Arturo Ayala-Hernandez, Humberto Hijar

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We propose a new alternative method for imposing fluid-solid boundary conditions in simulations of Multiparticle Collision Dynamics. Our method is based on the introduction of an explicit potential force acting between the fluid particles and a surface representing a solid boundary. We show that our method can be used in simulations of plane Poiseuille flows. Important quantities characterizing the flow and the fluid-solid interaction like the slip coefficient at the solid boundary and the effective viscosity of the fluid, are measured in terms of the set of independent parameters defining the numerical implementation. We find that our method can be used to simulate the correct hydrodynamic flow within a wide range of values of these parameters.

Keywords: Multiparticle Collision Dynamics, fluid-solid, boundary conditions, molecular dynamics

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Authors: Stuart W. Campbell, Alexander M. Galloway, Norman A. McPherson, Duncan Camilleri, Daniel Micallef

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Gas tungsten arc welding requires a gas shield to be present in order to protect the arc area from contamination by atmospheric gases. As a result of each gas having its own unique thermophysical properties, the shielding gas selected can have a major influence on the arc stability, welding speed, weld appearance and geometry, mechanical properties and fume generation. Alternating shielding gases is a relatively new method of discreetly supplying two different shielding gases to the welding region in order to take advantage of the beneficial properties of each gas, as well as the inherent pulsing effects generated. As part of an ongoing process to fully evaluate the effects of this novel supply method, a computational fluid dynamics model has been generated to include the gas dependent thermodynamic and transport properties in order to evaluate the effects that an alternating gas supply has on the arc plasma. Experimental trials have also been conducted to validate the model arc profile predictions.

Keywords: Alternating shielding gases, ANSYS CFX, Gas tungsten arc welding(GTAW), magnetohydrodynamics(MHD)

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Authors: Lucia Pappalardo, Sara Abdul Majid Azzam

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Camel milk is widely consumed by people living in arid areas of the world, where it is also known for its potential therapeutic and medical properties. Indeed it has been used as a treatment for several diseases such as tuberculosis, dropsy, asthma, jaundice and leishmaniasis in India, Sudan and some parts of Russia. A wealth of references is available in literature for the composition of milk from different diary animals such as cows, goats and sheep. Camel milk instead has not been extensively studied, despite its nutritional value. In this study commercial cow and camel milk samples, bought from the local market, were analyzed by 1D 1H-NMR and multivariate statistics in order to identify the different composition of the low-molecular-weight compounds in the milk mixtures. The samples were analyzed in their native conditions without any pre-treatment. Our preliminary study shows that the two different types of milk samples differ in the content of metabolites such as orotate, fats and more.

Keywords: camel, cow, milk, Nuclear Magnetic Resonance (NMR)

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Authors: Sourav Ray, Christoph Stein, Marcus Weber

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A new class of drug candidates, initially derived from mathematical modeling of ligand-receptor interactions, activate the μ-opioid receptor (MOR) preferentially at acidic extracellular pH-levels, as present in injured tissues. This is of commercial interest because it may preclude the adverse effects of conventional MOR agonists like fentanyl, which include but are not limited to addiction, constipation, sedation, and apnea. Animal studies indicate the importance of taking the pH value of the chemical environment of MOR into account when designing new drugs. Hydrogen bonds (HBs) play a crucial role in stabilizing protein secondary structure and molecular interaction, such as ligand-protein interaction. These bonds may depend on the pH value of the chemical environment. For the MOR, antagonist naloxone and agonist [D-Ala2,N-Me-Phe4,Gly5-ol]-enkephalin (DAMGO) form HBs with ionizable residue HIS 297 at physiological pH to modulate signaling. However, such interactions were markedly reduced at acidic pH. Although fentanyl-induced signaling is also diminished at acidic pH, HBs with HIS 297 residue are not observed at either acidic or physiological pH for this strong agonist of the MOR. Molecular dynamics (MD) simulations can provide greater insight into the interaction between the ligand of interest and the HIS 297 residue. Amino acid protonation states are adjusted to the model difference in system acidity. Unbiased and unrestrained MD simulations were performed, with the ligand in the proximity of the HIS 297 residue. Ligand-receptor complexes were embedded in 1-palmitoyl-2-oleoyl-sn glycero-3-phosphatidylcholine (POPC) bilayer to mimic the membrane environment. The occurrence of HBs between the different ligands and the HIS 297 residue of MOR at acidic and physiological pH values were tracked across the various simulation trajectories. No HB formation was observed between fentanyl and HIS 297 residue at either acidic or physiological pH. Naloxone formed some HBs with HIS 297 at pH 5, but no such HBs were noted at pH 7. Interestingly, DAMGO displayed an opposite yet more pronounced HB formation trend compared to naloxone. Whereas a marginal number of HBs could be observed at even pH 5, HBs with HIS 297 were more stable and widely present at pH 7. The HB formation plays no and marginal role in the interaction of fentanyl and naloxone, respectively, with the HIS 297 residue of MOR. However, HBs play a significant role in the DAMGO and HIS 297 interaction. Post DAMGO administration, these HBs might be crucial for the remediation of opioid tolerance and restoration of opioid sensitivity. Although experimental studies concur with our observations regarding the influence of HB formation on the fentanyl and DAMGO interaction with HIS 297, the same could not be conclusively stated for naloxone. Therefore, some other supplementary interactions might be responsible for the modulation of the MOR activity by naloxone binding at pH 7 but not at pH 5. Further elucidation of the mechanism of naloxone action on the MOR could assist in the formulation of cost-effective naloxone-based treatment of opioid overdose or opioid-induced side effects.

Keywords: effect of system acidity, hydrogen bond formation, opioid action, receptor activation

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Authors: Yogesh S. Patel

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Novel polyimides were synthesized by Diels–Alder polymerization. Bisfuran was reacted with a couple of bismaleimides containing diglycidyl ether of bisphenol-A and F (epoxy) segment to obtain Diels–Alder polyadducts. Polyadducts were then aromatized and imidized (i.e. cyclized) through carboxylic and amide groups to afford polyimides. Synthesized polyadducts and polyimides were characterized by elemental analysis, spectral features, the number of average molecular weight (Mn) and thermal analysis. The ‘in situ’ glass fiber reinforced composites were prepared and characterized by mechanical, electrical, and chemical properties. These properties were compared with the other reported polyimides. All the composites showed good mechanical and electrical properties and good resistance to organic solvents and mineral acids.

Keywords: Diels-Alder reaction, bisfuran, bismaleimides, polyimide

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Authors: Jessemyn Modiini, Timothy Lynar, Elena Sitnikova

Abstract:

We present a novel enhanced compartmental model for malware spread analysis in cyber security. This paper applies cyber security data features to epidemiological compartmental models to model the infectious potential of malware. Compartmental models are most efficient for calculating the infectious potential of a disease. In this paper, we discuss and profile epidemiologically relevant data features from a Domain Name System (DNS) dataset. We then apply these features to epidemiological compartmental models to network traffic features. This paper demonstrates how epidemiological principles can be applied to the novel analysis of key cybersecurity behaviours and trends and provides insight into threat modelling above that of kill-chain analysis. In applying deterministic compartmental models to a cyber security use case, the authors analyse the deficiencies and provide an enhanced stochastic model for cyber epidemiology. This enhanced compartmental model (SUEICRN model) is contrasted with the traditional SEIR model to demonstrate its efficacy.

Keywords: cybersecurity, epidemiology, cyber epidemiology, malware

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Authors: S. A. Kondratyev, O. I. Ibragimova

Abstract:

The authors discuss the collecting abilities of desorbable species (DS) of saturated fatty acids. The DS species of the reagent are understood as species capable of moving from the surface of the mineral particle to the bubble at the moment of the rupture of the interlayer of liquid separating these objects of interaction. DS species of carboxylic acids (molecules and ionic-molecular complexes) have the ability to spread over the surface of the bubble. The rate of their spreading at pH 7 and 10 over the water surface is determined. The collectibility criterion of saturated fatty acids is proposed. The values of forces exerted by the spreading DS species of reagents on liquid in the interlayer and the liquid flow rate from the interlayer are determined.

Keywords: criterion of action of physically adsorbed reagent, flotation, saturated fatty acids, surface pressure

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