Search results for: molecular modelling

Authors: Safari Mat Desa, Othman A. Karim, Mohd Kamarulhuda Samion, Saiful Bahri Hamzah

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Rubble mound breakwater was one of the most popular designs in Malaysia, constructed at the river mouth to dissipate the incoming wave energy from the seaward. Geometrically characteristics in trapezoid, crest width, and bottom width will determine the hypotonus stability, whilst structural height was designed for wave overtopping consideration. Physical hydraulic modelling in two-dimensional facilities was instigated in the flume to test the stability as well as the overtopping rate complied with the method of similarity, namely kinematic, dynamic, and geometric. Scaling effects of wave characteristics were carried out in order to acquire significant interaction of wave height, wave period, and water depth. Results showed two-dimensional physical modelling has proven reliable capability to ascertain breakwater stability significantly.

Keywords: breakwater, geometrical characteristic, wave overtopping, physical hydraulic modelling, method of similarity, wave characteristic

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Authors: I-Ling Chang, Jer-An Chen

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The elastic properties and fracture of two-dimensional graphene were calculated purely from the atomic bonding (stretching and bending) based on molecular mechanics method. Considering the representative unit cell of graphene under various loading conditions, the deformations of carbon bonds and the variations of the interlayer distance could be realized numerically under the geometry constraints and minimum energy assumption. In elastic region, it was found that graphene was in-plane isotropic. Meanwhile, the in-plane deformation of the representative unit cell is not uniform along armchair direction due to the discrete and non-uniform distributions of the atoms. The fracture of graphene could be predicted using fracture criteria based on the critical bond length, over which the bond would break. It was noticed that the fracture behavior were directional dependent, which was consistent with molecular dynamics simulation results.

Keywords: energy minimization, fracture, graphene, molecular mechanics

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Authors: Jing Zhao, Yongqing Bai, Qiaofang Shi, Huaihao Zhang

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Advances in software technology enable computational chemistry to be commonly applied in various research fields, especially in pedagogy. Thus, in order to expand and improve experimental instructions of computational chemistry for undergraduates, we designed an introductory experiment—research on acrylamide molecular structure and physicochemical properties. Initially, students construct molecular models of acrylamide and polyacrylamide in Gaussian and Materials Studio software respectively. Then, the infrared spectral data, atomic charge and molecular orbitals of acrylamide as well as solvation effect of polyacrylamide are calculated to predict their physicochemical performance. At last, rheological experiments are used to validate these predictions. Through the combination of molecular simulation (performed on Gaussian, Materials Studio) with experimental verification (rheology experiment), learners have deeply comprehended the chemical nature of acrylamide and polyacrylamide, achieving good learning outcomes.

Keywords: upper-division undergraduate, computer-based learning, laboratory instruction, molecular modeling

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Authors: Loren S. Bernal., Catalina Castillo, Carel E. Carvajal, José F. Ibla

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Plastic pollution, specifically microplastics, has become a significant issue in aquatic ecosystems worldwide. The large amount of plastic waste carried by water tributaries has resulted in the accumulation of microplastics in water bodies. The polymer aging process caused by environmental influences such as photodegradation and chemical degradation of additives leads to polymer embrittlement and properties change that require degradation or reduction procedures in rivers. However, there is a lack of such procedures for freshwater entities that develop over extended periods. The aim of this study is evaluate the potential of Pleurotus ostreatus a fungus, in reducing lowdensity polyethylene microplastics present in freshwater samples collected from the middle basin of the Magdalena River in Colombia. The study aims to evaluate this process both in vitro and in silico by identifying the growth capacity of Pleurotus ostreatus in the presence of microplastics and identifying the most likely interactions of Pleurotus ostreatus enzymes and their affinity energies. The study follows an engineering development methodology applied on an experimental basis. The in vitro evaluation protocol applied in this study focused on the growth capacity of Pleurotus ostreatus on microplastics using enzymatic inducers. In terms of in silico evaluation, molecular simulations were conducted using the Autodock 1.5.7 program to calculate interaction energies. The molecular dynamics were evaluated by using the myPresto Portal and GROMACS program to calculate radius of gyration and Energies.The results of the study showed that Pleurotus ostreatus has the potential to degrade low-density polyethylene microplastics. The in vitro evaluation revealed the adherence of Pleurotus ostreatus to LDPE using scanning electron microscopy. The best results were obtained with enzymatic inducers as a MnSO4 generating the activation of laccase or manganese peroxidase enzymes in the degradation process. The in silico modelling demonstrated that Pleurotus ostreatus was able to interact with the microplastics present in LDPE, showing affinity energies in molecular docking and molecular dynamics shown a minimum energy and the representative radius of gyration between each enzyme and its substract. The study contributes to the development of bioremediation processes for the removal of microplastics from freshwater sources using the fungus Pleurotus ostreatus. The in silico study provides insights into the affinity energies of Pleurotus ostreatus microplastic degrading enzymes and their interaction with low-density polyethylene. The study demonstrated that Pleurotus ostreatus can interact with LDPE microplastics, making it a good agent for the development of bioremediation processes that aid in the recovery of freshwater sources. The results of the study suggested that bioremediation could be a promising approach to reduce microplastics in freshwater systems.

Keywords: bioremediation, in silico modelling, microplastics, Pleurotus ostreatus

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Authors: Sidique Gawusu, Xiaobing Zhang

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Turbulence models play a significant role in all computational fluid dynamics based modelling approaches. There is, however, no general turbulence model suitable for all flow scenarios. Therefore, a successful numerical modelling approach is only achievable if a more appropriate closure model is used. This paper evaluates different turbulence models in numerical modelling of oil-water flow within the Eulerian-Eulerian approach. A comparison among the obtained numerical results and published benchmark data showed reasonable agreement. The domain was meshed using structured mesh, and grid test was performed to ascertain grid independence. The evaluation of the models was made through analysis of velocity and pressure profiles across the domain. The models were tested for their suitability to accurately obtain a scalable and precise numerical experience. As a result, it is found that all the models except Standard-ω provide comparable results. The study also revealed new insights on flow in porous media, specifically oil reservoirs.

Keywords: turbulence modelling, simulation, multi-phase flows, water-flooding, heavy oil

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Authors: Ushir Daya, Zenadene Lazarus, Dimelle Moodley, Ehsan Saghatforoush

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It was found through literature that there is a lack of implementation of the Internet of Things (IoT) incorporated into Building Information Modelling (BIM) in South Africa. The research aims to find if the implementation of IoT into BIM will make BIM more useful during the maintenance stage of buildings and assist facility managers when doing their job. The research will look at the existing problematic areas with building information modelling, specifically BIM 7D. This paper will look at the capabilities of IoT and what issues IoT will be able to resolve in BIM software, as well as how IoT into BIM will assist facility managers and if such an implementation will make a facility manager's job more efficient.

Keywords: internet of things, building information modeling, facilities management, structural health monitoring

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Authors: Sumit Tiwari, Rohit Tripathi, G. N. Tiwari

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Present study focused on the utilization of solar energy by the help of photovoltaic greenhouse solar dryer under forced mode. A single slope photovoltaic greenhouse solar dryer has been proposed and thermal modelling has been developed. Various parameters have been calculated by thermal modelling such as greenhouse room temperature, cell temperature, crop temperature and air temperature at exit of greenhouse. Further cell efficiency, thermal efficiency, and overall thermal efficiency have been calculated for a typical day of May and November. It was found that system can generate equivalent thermal energy up to 7.65 kW and 6.66 kW per day for clear day of May and November respectively.

Keywords: characteristics curve, photovoltaic, thermal modelling, thermal efficiency

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Authors: Nathaporn Areerachakul

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In this study, the adsorption capacity of GAC with metsulfuron methyl was evaluated by using adsorption equilibrium and a fixed bed. Mathematical modelling was also used to simulate the GAC adsorption behavior. Adsorption equilibrium experiment of GAC was conducted using a constant concentration of metsulfuron methyl of 10 mg/L. The purpose of this study was to find the single component equilibrium concentration of herbicide. The adsorption behavior was simulated using the Langmuir, Freundlich, and Sips isotherm. The Sips isotherm fitted the experimental data reasonably well with an error of 6.6 % compared with 15.72 % and 7.07% for the Langmuir isotherm and Freudrich isotherm. Modelling using GAC adsorption theory could not replicate the experimental results in fixed bed column of 10 and 15 cm bed depths after a period more than 10 days of operation. This phenomenon is attributed to the formation of micro-organism (BAC) on the surface of GAC in addition to GAC alone.

Keywords: isotherm, adsorption equilibrium, GAC, metsulfuron methyl

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Authors: Salem El-Tohami Ashoor

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Here we show that the reduction of [Cr(ArN(CH2)3NAr)2Cl2] (1) where (Ar = 2,6-Pri2C6H3) and in presence of NaCp (2) (Cp= C5H5 = cyclopentadien), with a center coordination η5 interaction between Cp as co-ligand and chromium metal center, this was optimization by using density functional theory (DFT) and then was comparing with experimental data, also other possibility of Cp interacted with ion metal were tested like η1 ,η2 ,η3 and η4 under optimization system. These were carried out under investigation of density functional theory (DFT) calculation, and comparing together. Other methods, explicitly including electron correlation, are necessary for more accurate calculations; MB3LYP ( Becke)( Lee–Yang–Parr ) level of theory often being used to obtain more exact results. These complexes were estimated of electronic energy for molecular system, because it accounts for all electron correlation interactions. The optimised of [Cr(ArN(CH2)3NAr)2(η5-Cp)] (Ar = 2,6-Pri2C6H3 and Cp= C5H5) was found to be thermally more stable than others of chromium cyclopentadienyl. By using Dewar-Chatt-Duncanson model, as a basis of the molecular orbital (MO) analysis and showed the highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital LUMO.

Keywords: Chromium(III) cyclopentadienyl complexes, DFT, MO, HOMO, LUMO

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Authors: Csaba Tóth, Éva Lakatos, László Pethő, Seoyoung Cho

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The temperature effect on asphalt pavement structure is a crucial factor at the design stage. In this paper, by applying the German guidelines for temperature along the asphalt depth is estimated. The aim is to consider temperature profiles in different seasons in numerical modelling. The model is built with an elastic and isotropic solid element with 19 subdivisions of asphalt layers to reflect the temperature variation. Comparison with the simple three-layer pavement system (asphalt layers, base, and subgrade layers) will be followed to see the difference in result without temperature variation along with the depth. Finally, the fatigue life calculation was checked to prove the validity of the methodology of considering the temperature in the numerical modelling.

Keywords: temperature profile, flexible pavement modeling, finite element method, temperature modeling

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Authors: Ali M. Al-Shaery

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The purpose of this paper is to address the functions of sustainability dimensions in city information modelling and to present the required sustainability criteria that support establishing a sustainable planning framework for enhancing existing cities and developing future smart cities. The paper is divided into two sections. The first section is based on the examination of a wide and extensive array of cross-disciplinary literature in the last decade and a half to conceptualize the terms ‘sustainable’ and ‘smart city,' and map their associated criteria to city information modelling. The second section is based on analyzing two approaches relating to city information modelling, namely statistical and dynamic approaches, and their suitability in the development of cities’ action plans. The paper argues that the use of statistical approaches to embedding sustainability dimensions in city information modelling have limited value. Despite the popularity of such approaches in addressing other dimensions like utility and service management in development and action plans of the world cities, these approaches are unable to address the dynamics across various city sectors with regards to economic, environmental and social criteria. The paper suggests an integrative dynamic and cross-disciplinary planning approach to embedding sustainability dimensions in city information modelling frameworks. Such an approach will pave the way towards optimal planning and implementation of priority actions of projects and investments. The approach can be used to achieve three main goals: (1) better development and action plans for world cities (2) serve the development of an integrative dynamic and cross-disciplinary framework that incorporates economic, environmental and social sustainability criteria and (3) address areas that require further attention in the development of future sustainable and smart cities. The paper presents an innovative approach for city information modelling and a well-argued, balanced hierarchy of sustainability criteria that can contribute to an area of research which is still in its infancy in terms of development and management.

Keywords: information modelling, smart city, sustainable city, sustainability dimensions, sustainability criteria, city development planning

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Authors: Himanshu Singh, Rishi Kant, Shantanu Bhattacharya

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This paper adopts a top-down approach for mathematical modeling to predict the size reduction from micro to nano-scale through persistent etching. The process is simulated using a finite difference approach. Previously, various researchers have simulated the etching process for 1-D and 2-D substrates. It consists of two processes: 1) Convection-Diffusion in the etchant domain; 2) Chemical reaction at the surface of the particle. Since the process requires analysis along moving boundary, partial differential equations involved cannot be solved using conventional methods. In 1-D, this problem is very similar to Stefan's problem of moving ice-water boundary. A fixed grid method using finite volume method is very popular for modelling of etching on a one and two dimensional substrate. Other popular approaches include moving grid method and level set method. In this method, finite difference method was used to discretize the spherical diffusion equation. Due to symmetrical distribution of etchant, the angular terms in the equation can be neglected. Concentration is assumed to be constant at the outer boundary. At the particle boundary, the concentration of the etchant is assumed to be zero since the rate of reaction is much faster than rate of diffusion. The rate of reaction is proportional to the velocity of the moving boundary of the particle. Modelling of the above reaction was carried out using Matlab. The initial particle size was taken to be 50 microns. The density, molecular weight and diffusion coefficient of the substrate were taken as 2.1 gm/cm3, 60 and 10-5 cm2/s respectively. The etch-rate was found to decline initially and it gradually became constant at 0.02µ/s (1.2µ/min). The concentration profile was plotted along with space at different time intervals. Initially, a sudden drop is observed at the particle boundary due to high-etch rate. This change becomes more gradual with time due to declination of etch rate.

Keywords: particle size reduction, micromixer, FDM modelling, wet etching

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Authors: Vojo George Fasinu, Nadaraj Govender, Predeep Kumar

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An Antenna, which remains the hub of technological development in Africa had been found to be a course that is been taught and designed in an abstract manner in some universities. One of the reasons attached to this is that the appropriate approach of teaching antenna design is not yet understood by many engineering academics in some universities in South Africa. Also, another problem reported is the main difficulty encountered when interpreting and applying some of the mathematical concepts learned into their practical antenna design course. As a result of this, some engineering experts classified antenna as a mysterious technology that could not be described by anybody using mathematical concepts. In view of this, this paper takes it as its point of departure in explaining what an antenna is all about with a strong emphasis on its mathematical modelling. It also argues that the place of modelling mathematical concepts into the teaching of engineering design cannot be overemphasized. Therefore, it explains the mathematical concepts adopted during the teaching of an antenna design course, the Strategies of modelling those mathematics concepts, the behavior of antennas, and their mathematics usage were equally discussed. More so, the paper also sheds more light on mathematical modelling in South Africa context, and also comparative analysis of mathematics concepts taught in mathematics class and mathematics concepts taught in engineering courses. This paper focuses on engineering academics teaching selected topics in electronic engineering (Antenna design), with special attention on the mathematical concepts they teach and how they teach them when teaching the course. A qualitative approach was adopted as a means of collecting data in order to report the naturalistic views of the engineering academics teaching Antenna design. The findings of the study confirmed that some mathematical concepts are being modeled into the teaching of an antenna design with the adoption of some teaching approaches. Furthermore, the paper reports a didactical-realistic mathematical model as a conceptual framework used by the researchers in describing how academics teach mathematical concepts during their teaching of antenna design. Finally, the paper concludes with the importance of mathematical modelling to the engineering academics and recommendations for further researchers.

Keywords: modelling, mathematical concepts, engineering, didactical, realistic model

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Authors: Milica Karadzic, Lidija Jevric, Sanja Podunavac-Kuzmanovic, Strahinja Kovacevic, Sinisa Markov, Aleksandar Okljesa, Andrea Nikolic, Marija Sakac, Katarina Penov Gasi

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This study considered the microbiological activity determination and molecular docking study for selected steroid derivatives of biomedical importance. Minimal inhibitory concentration (MIC) was determined for steroid derivatives against Staphylococcus aureus using macrodilution method. Some of the investigated steroid derivatives express bacteriostatic effect against Staphylococcus aureus. Molecular docking approaches are the most widely used techniques for predicting the binding mode of a ligand. Molecular docking study was done for steroid derivatives for androgen receptor negative prostate cancer cell line (PC-3) toward Human Cytochrome P450 CYP17A1. The molecules that had the smallest experimental IC50 values confirmed their ability to dock into active place using suitable molecular docking procedure. The binding disposition of those molecules was thoroughly investigated. Microbiological analysis and molecular docking study were conducted with aim to additionally characterize selected steroid derivatives for future investigation regarding their biological activity and to estimate the binding-affinities of investigated derivatives. This article is based upon work from COST Action (TD1305), supported by COST (European Cooperation and Science and Technology).

Keywords: binding affinity, minimal inhibitory concentration, molecular docking, pc-3 cell line, staphylococcus aureus, steroids

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Authors: B. Salehi, D. Andrews, I. Chaer, A. Gillich, A. Chalk, D. Bush

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With the rapid increase of energy consumption in buildings in recent years, especially with the rise in population and growing economies, the importance of energy savings in buildings becomes more critical. One of the key factors in ensuring energy consumption is controlled and kept at a minimum is to utilise building energy modelling at the very early stages of the design. So, building modelling and simulation is a growing discipline. During the design phase of construction, modelling software can be used to estimate a building’s projected energy consumption, as well as building performance. The growth in the use of building modelling software packages opens the door for improvements in the design and also in the modelling itself by introducing novel methods such as building information modelling-based software packages which promote conventional building energy modelling into the digital building design process. To understand the most effective implementation tools, research projects undertaken should include elements of real-world experiments and not just rely on theoretical and simulated approaches. Upon review of the related studies undertaken, it’s evident that they are mostly based on modelling and simulation, which can be due to various reasons such as the more expensive and time-consuming nature of real-time data-based studies. Taking in to account the recent rise of building energy software modelling packages and the increasing number of studies utilising these methods in their projects and research, the accuracy and reliability of these modelling software packages has become even more crucial and critical. This Energy Performance Gap refers to the discrepancy between the predicted energy savings and the realised actual savings, especially after buildings implement energy-efficient technologies. There are many different software packages available which are either free or have commercial versions. In this study, IES VE (Integrated Environmental Solutions Virtual Environment) is used as it is a common Building Energy Modeling and Simulation software in the UK. This paper describes a study that compares real time results with those in a virtual model to illustrate this gap. The subject of the study is a north west facing north-west (345°) facing, naturally ventilated, conservatory within a domestic building in London is monitored during summer to capture real-time data. Then these results are compared to the virtual results of IES VE, which is a commonly used building energy modelling and simulation software in the UK. In this project, the effect of the wrong position of blinds on overheating is studied as well as providing new evidence of Performance Gap. Furthermore, the challenges of drawing the input of solar shading products in IES VE will be considered.

Keywords: building energy modelling and simulation, integrated environmental solutions virtual environment, IES VE, performance gap, real time data, solar shading products

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Authors: Sushil Kumar, M. Dakshina Murty

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Thermal network modelling has proven to be important tool for thermal analysis of electrical machine. This article investigates numerical thermal network model and experimental performance of a large-scale AC motor. Experimental temperatures were measured using RTD in the stator which have been compared with the numerical data. Thermal network modelling fairly predicts the temperature of various components inside the large-scale AC motor. Results of stator winding temperature is compared with experimental results which are in close agreement with accuracy of 6-10%. This method of predicting hot spots within AC motors can be readily used by the motor designers for estimating the thermal hot spots of the machine.

Keywords: AC motor, thermal network, heat transfer, modelling

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Authors: Jayanthi Sivaraman

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Claudins are the important components of the tight junctions that play a key role in paracellular permeability. Among various members of Claudin family, Claudin 4 (CLDN4) is found to be overexpressed in ovarian, pancreatic carcinomas and other epithelial malignancies. Therefore, in this study, an attempt has been made to identify potent inhibitors for CLDN4 from the ZINC database using virtual screening, molecular docking and molecular dynamics simulations. A well refined molecular model of CLDN4 was built using Prime of Schrodinger v10.2(Template- PDB ID: 4P79). Approximately, 6 million compounds from ZINC database are subjected to high-throughput virtual screening (HTVS) against the active site of CLDN4. Molecular docking using GLIDE predicted ARG31, ASN142, ASP146 and ARG158 as critically important residues. Furthermore, three compounds from ZINC database (ZINC96331839, ZINC36533519 and ZINC75819394) showed highly promising ADME properties and binding affinity with stable conformation. The therapeutic efficiency of these lead compounds is evaluated and confirmed by in-vitro and in-vivo studies which leads to the development of novel anti-cancer drugs.

Keywords: ADME property, inhibitors, molecular docking, virtual screening

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Authors: E. Ramprasath, P. Manojkumar, P. Veena

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Proposed paper dealt with the modelling and analysis of induction motor based on the mathematical expression using the graphical programming environment of Laboratory Virtual Instrument Engineering Workbench (LabVIEW). Induction motor modelling with the mathematical expression enables the motor to be simulated with the various required parameters. Owing to the invention of variable speed drives study about the induction motor characteristics became complex.In this simulation motor internal parameter such as stator resistance and reactance, rotor resistance and reactance, phase voltage, frequency and losses will be given as input. By varying the speed of motor corresponding parameters can be obtained they are input power, output power, efficiency, torque induced, slip and current.

Keywords: induction motor, LabVIEW software, modelling and analysi, electrical and mechanical characteristics of motor

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Authors: Aurelia Samuel

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Socio-economic modelling approaches linked to water management have contributed to impact assessments of agricultural policies and management practices on water quality at catchment level. With an increasing interest in informing water management policy that considers complex links between socioeconomic factors, climate change, agricultural production, and water quality, several models have been developed and applied in the literature to capture these relationships. This paper offers an overview of socio-economic approaches that have been incorporated within an integrated framework. It also highlights how data gaps on socio-economic factors have been addressed using forecasting techniques. Findings of the review show that while integrated frameworks have the potential to account for complexities within dynamic systems, they generally do not provide direct, measurable financial impact of socio-economic factors on biophysical water parameters that affect water quality. The paper concludes with a recommendation that modelling framework is kept simple to make it more transparent and easier to capture the most important relationship.

Keywords: financial impact, integrated framework, socio-economic modelling, water quality

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Authors: Guohua Cao, Xu Dong

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X-ray Fluorescence Molecular Imaging (XFMI) holds great promise as a low-cost molecular imaging modality for biomedical applications with high chemical sensitivity. However, for in vivo biomedical applications, a key technical bottleneck is the relatively low chemical sensitivity of XFMI, especially at a reasonably low radiation dose. In laboratory x-ray source based XFMI, one of the main factors that limits the chemical sensitivity of XFMI is the scattered x-rays. We will present our latest findings on improving the chemical sensitivity of XFMI using excitation beam spectrum optimization. XFMI imaging experiments on two mouse-sized phantoms were conducted at three different excitation beam spectra. Our results show that the minimum detectable concentration (MDC) of iodine can be readily increased by five times via excitation spectrum optimization. Findings from this investigation could find use for in vivo pre-clinical small-animal XFMI in the future.

Keywords: molecular imaging, X-ray fluorescence, chemical sensitivity, X-ray scattering

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Authors: Begüm Terzi, Özlem Ateş Sönmezoğlu, Ahmet Yildirim

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Drought is the most important factor that limiting the production and productivity of wheat in the world. The yield of wheat, which is one of the most important crop in the world, reduced depend on drought. Researches to minimize effects of drought are one of the most important about breeding of drought resistant varieties. In recent years, benefiting from the drought resistance wild species and rapid advances in molecular biology studies, researches about drought have been accelerated and number of studies were made on molecular plant breeding which included the molecular mechanisms related to drought resistance. The aim of the present study was characterization of some bread wheat lines for drought tolerance which commonly cultivated in different location of Turkey. In this study, registered 9 bread wheat varieties which on the physiological tests about drought tolerance and 10 bread wheat line has been developed by Transitional Zone Agricultural Research Institute were used. SSR, STS, RAPD and SNP markers that associated with drought tolerance were used. The polymorphisms of the markers were determined by screening of two control varieties. For these purpose 40 molecular markers were used and 12 markers of them were polymorphic among the drought tolerance and the drought sensitive varieties. Control varieties were screened using polymorphic markers. All the DNAs on the genotypes will be searched for the presence of QTLs mapped to different chromosomes. Result of the research, the studied genotypes will be grouped according to drought tolerance and will be detected drought tolerance varieties by molecular markers. In addition, the results will be compared also with physiological tests. The drought tolerant wheat genotypes may be used in breeding studies related to drought stress.

Keywords: bread wheat, drought, molecular marker, Triticum aestivum

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Authors: Asli Faiza, Khamouli Saida

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With the development of computer tools over the past 20 years. Molecular modeling and, more precisely, molecular docking has very quickly entered field of pharmaceutical research. EGFR enzyme involved in cancer disease.Our work consists of studying the inhibition of EGFR (1M17) with deferent inhibitors derived from quinazoline and quinoline by molecular docking. The values of ligands L148 and L177 are the best ligands for inhibit the activity of 1M17 since it forms a stable complex with this enzyme by better binding to the active site. The results obtained show that the ligands L148 and L177 give weak interactions with the active site residues EGFR (1M17), which stabilize the complexes formed of this ligands, which gives a better binding at the level of the active site, and an RMSD of L148 [1,9563 Å] and of L177 [ 1,2483 Å]. [1, 9563, 1.2483] Å

Keywords: docking, EGFR, quinazoline, quinoliène, MOE

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Authors: Mohamad Mohsen Yavarizadeh

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Polystyrene (PS) and related homopolymers are brittle materials that typically fail in tensile tests at very low strains. These polymers can be toughened by the addition of rubbery particles which initiate a large number of crazes that produce substantial plastic strain at relatively low stresses. Considerable energy is dissipated in the formation of these crazes, producing a relatively tough material that shows an impact toughness of more than 5 times of pure PS. While cross linking of rubbery phase is necessary in aforementioned mechanism of toughening, another mechanism of toughening was also introduced in which low molecular weight liquid rubbers can also toughen PS when dispersed in the form of small pools in the glassy matrix without any cross linking. However, this new mechanism which is based on local plasticization, fails to act properly at high strain rate deformations, i.e. impact tests. In this work, the idea of combination of these two mechanisms was tried. To do so, Polybutadiene rubbers (PB) with bimodal distribution of molecular weight were prepared in which, comparable fractions of very high and very low molecular weight rubbers were mixed. Incorporation of these materials in PS matrix in a reactive process resulted in more significant increases in toughness of PS. In other words, although low molecular weight PB is ineffective in high strain rate impact test by itself, it showed a significant synergistic effect when combined with high molecular weight PB. Surprisingly, incorporation of just 10% of low molecular weight PB doubled the impact toughness of regular high impact PS (HIPS). It was observed that most of rubbery particles could initiate crazes. The effectiveness of low molecular weight PB in impact test was attributed to low strain rate deformation of each individual craze as a result of producing a large number of crazes in this material. In other words, high molecular weight PB chains make it possible to have an appropriate dispersion of rubbery phase in order to create a large number of crazes in the PS matrix and consequently decrease the velocity of each craze. Low molecular weight PB, in turn, would have enough time to locally plasticize craze fibrils and enhance the energy dissipation.

Keywords: molecular weight distribution, polystyrene, toughness, homopolymer

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Authors: Moulay Driss Mellaoui, Khadija Zaki, Khalid Abbiche, Abdallah Imjjad, Rachid Boutiddar, Abdelouahid Sbai, Aaziz Jmiai, Souad El Issami, Al Mokhtar Lamsabhi, Hanane Zejli

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This study presents a comprehensive analysis of six isoxazolidine and isoxazoline derivatives, leveraging a multifaceted approach that combines Density Functional Theory (DFT), AdmetSAR analysis, and molecular docking simulations to explore their electronic, pharmacokinetic, and anticancer properties. Through DFT analysis, using the B3LYP-D3BJ functional and the 6-311++G(d,p) basis set, we optimized molecular geometries, analyzed vibrational frequencies, and mapped Molecular Electrostatic Potentials (MEP), identifying key sites for electrophilic attacks and hydrogen bonding. Frontier Molecular Orbital (FMO) analysis and Density of States (DOS) plots revealed varying stability levels among the compounds, with 1b, 2b, and 3b showing slightly higher stability. Chemical potential assessments indicated differences in binding affinities, suggesting stronger potential interactions for compounds 1b and 2b. AdmetSAR analysis predicted favorable human intestinal absorption (HIA) rates for all compounds, highlighting compound 3b superior oral effectiveness. Molecular docking and molecular dynamics simulations were conducted on isoxazolidine and 4-isoxazoline derivatives targeting the EGFR receptor (PDB: 1JU6). Molecular docking simulations confirmed the high affinity of these compounds towards the target protein 1JU6, particularly compound 3b, among the isoxazolidine derivatives, compound 3b exhibited the most favorable binding energy, with a g score of -8.50 kcal/mol. Molecular dynamics simulations over 100 nanoseconds demonstrated the stability and potential of compound 3b as a superior candidate for anticancer applications, further supported by structural analyses including RMSD, RMSF, Rg, and SASA values. This study underscores the promising role of compound 3b in anticancer treatments, providing a solid foundation for future drug development and optimization efforts.

Keywords: isoxazolines, DFT, molecular docking, molecular dynamic, ADMET, drugs.

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Authors: Blaž Likozar, Andraž Pavlišič, Matic Pavlin, Taja Žibert, Aleksandra Zamljen, Sašo Gyergyek, Matej Huš

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Ammonia is gaining recognition as a carbon-free fuel for energy-intensive applications, particularly transportation, industry, and power generation. Due to its physical properties, high energy density of 3 kWh kg-1, and high gravimetric hydrogen capacity of 17.6 wt%, ammonia is an efficient energy vector for green hydrogen, capable of mitigating hydrogen’s storage, distribution, and infrastructure deployment limitations. Chemicalstorage in the form of ammonia provides an efficient and affordable solution for energy storage, which is currently a critical step in overcoming the intermittency of abundant renewable energy sources with minimal or no environmental impact. Experiments were carried out to validate the modelling in a packed bed reactor, which proved to be agreeing.

Keywords: hydrogen, ammonia, catalysis, modelling, kinetics

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Authors: Emily Fortune Super, Ameerah Khadaroo, Aurore Bardey

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Fashion models are often assumed to have a glamorous job with limited consideration for their well-being. This study aims to assess the well-being of models through semi-structured interviews with six professional fashion models and six industry professionals. Thematic analysis revealed that although models experienced improved self-confidence, they also reported heightened anxiety levels, body image issues, and the negative influence of modelling on their self-esteem. By contrast, industry professionals reported no or minimum concerns about anxious behaviours or the general well-being of fashion models. Being resilient as a model was perceived as an essential attribute to have by both models and industry professionals as they face recurrent rejection in this industry. These results demonstrate a significant gap in the current understanding of the well-being of fashion models between industry professionals and the models themselves. Findings imply that there is an inherent need for change in the modelling industry to promote and enhance their well-being.

Keywords: body image, fashion industry, modelling, well-being

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Authors: Ashkan Forootan, Reza Rashedi

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Polyethylene has wide usage areas such as blow molding, pipe, film, cable insulation. However, regardless to its growing applications, it has some constraints such as the limited 70C operating temperature. Polyethylene thermo setting procedure whose molecules are knotted and 3D-molecular-network formed , is developed to conquer the above problem and to raise the applicable temperature of the polymer. This paper reports the cross-linking for two different molecular weight grades of LLDPE by adding 0.5, 1, and 2% of DCP (Dicumyl Peroxide). DCP was chosen for its prevalence among various cross-linking agents. Structural parameters such as molecular weight, melt flow index, comonomer, number of branches,etc. were obtained through the use of relative tests as Gel Permeation Chromatography and Fourier Transform Infra Red spectrometer. After calculating the percentage of gel content, properties of the pure and cross-linked samples were compared by thermal and mechanical analysis with DMTA and FTIR and the effects of cross-linking like viscous and elastic modulus were discussed by using various structural paprameters such as MFI, molecular weight, short chain branches, etc. Studies showed that cross-linked polymer, unlike the pure one, had a solid state with thermal mechanical properties in the range of 110 to 120C and this helped overcome the problem of using polyethylene in temperatures near the melting point.

Keywords: LLDPE, cross-link, structural parameters, DCP, DMTA, GPC

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Authors: Strahinja Z. Kovačević, Lidija R. Jevrić, Sanja O. Podunavac Kuzmanović

Abstract:

The relationship between antibacterial activity of eighteen different substituted benzimidazole derivatives and their molecular characteristics was studied using chemometric QSAR (Quantitative Structure–Activity Relationships) approach. QSAR analysis has been carried out on inhibitory activity towards Staphylococcus aureus, by using molecular descriptors, as well as minimal inhibitory activity (MIC). Molecular descriptors were calculated from the optimized structures. Principal component analysis (PCA) followed by hierarchical cluster analysis (HCA) and multiple linear regression (MLR) was performed in order to select molecular descriptors that best describe the antibacterial behavior of the compounds investigated, and to determine the similarities between molecules. The HCA grouped the molecules in separated clusters which have the similar inhibitory activity. PCA showed very similar classification of molecules as the HCA, and displayed which descriptors contribute to that classification. MLR equations, that represent MIC as a function of the in silico molecular descriptors were established. The statistical significance of the estimated models was confirmed by standard statistical measures and cross-validation parameters (SD = 0.0816, F = 46.27, R = 0.9791, R2CV = 0.8266, R2adj = 0.9379, PRESS = 0.1116). These parameters indicate the possibility of application of the established chemometric models in prediction of the antibacterial behaviour of studied derivatives and structurally very similar compounds.

Keywords: antibacterial, benzimidazole, molecular descriptors, QSAR

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Authors: W. Soufi, F. Boukli Hacene, S. Ghalem

Abstract:

Alzheimer's disease (AD) is a neurodegenerative disease that leads to a progressive and permanent deterioration of nerve cells. This disease is progressively accompanied by an intellectual deterioration leading to psychological manifestations and behavioral disorders that lead to a loss of autonomy. It is the most frequent of degenerative dementia. Alzheimer's disease (AD), which affects a growing number of people, has become a major public health problem in a few years. In the context of the study of the mechanisms governing the evolution of AD disease, we have found that natural flavonoids are good acetylcholinesterase inhibitors that reduce the rate of ßA secretion in neurons. This work is to study the inhibition of acetylcholinesterase (AChE) which is an enzyme involved in Alzheimer's disease, by methods of molecular modeling. These results will probably help in the development of an effective therapeutic tool in the fight against the development of Alzheimer's disease. Our goal of the research is to study the inhibition of acetylcholinesterase (AChE) by molecular modeling methods.

Keywords: Alzheimer's disease, acetylcholinesterase, flavonoids, molecular modeling

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Authors: S. Cencek, A. Markun

Abstract:

Noise assessment methods are regularly used in scope of Environmental Impact Assessments for planned projects to assess (predict) the expected noise emissions of these projects. Different noise assessment methods could be used. In recent years, we had an opportunity to collaborate in some noise assessment procedures where noise assessments of different laboratories have been performed simultaneously. We identified some significant differences in noise assessment results between laboratories in Slovenia. We estimate that despite good input Georeferenced Data to set up acoustic model exists in Slovenia; there is no clear consensus on methods for predictive noise methods for planned projects. We analyzed input data, methods and results of predictive noise methods for two planned industrial projects, both were done independently by two laboratories. We also analyzed the data, methods and results of two interlaboratory collaborative noise models for two existing noise sources (railway and motorway). In cases of predictive noise modelling, the validations of acoustic models were performed by noise measurements of surrounding existing noise sources, but in varying durations. The acoustic characteristics of existing buildings were also not described identically. The planned noise sources were described and digitized differently. Differences in noise assessment results between different laboratories have ranged up to 10 dBA, which considerably exceeds the acceptable uncertainty ranged between 3 to 6 dBA. Contrary to predictive noise modelling, in cases of collaborative noise modelling for two existing noise sources the possibility to perform the validation noise measurements of existing noise sources greatly increased the comparability of noise modelling results. In both cases of collaborative noise modelling for existing motorway and railway, the modelling results of different laboratories were comparable. Differences in noise modeling results between different laboratories were below 5 dBA, which was acceptable uncertainty set up by interlaboratory noise modelling organizer. The lessons learned from the study were: 1) Predictive noise calculation using formulae from International standard SIST ISO 9613-2: 1997 is not an appropriate method to predict noise emissions of planned projects since due to complexity of procedure they are not used strictly, 2) The noise measurements are important tools to minimize noise assessment errors of planned projects and should be in cases of predictive noise modelling performed at least for validation of acoustic model, 3) National guidelines should be made on the appropriate data, methods, noise source digitalization, validation of acoustic model etc. in order to unify the predictive noise models and their results in scope of Environmental Impact Assessments for planned projects.

Keywords: environmental noise assessment, predictive noise modelling, spatial planning, noise measurements, national guidelines

Procedia PDF Downloads 234