Search results for: Molecular Modeling

Authors: Dana Alghool, Tarek ElMekkawy, Mohamed Haouari, Adel Elomari

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District cooling systems have captured the attentions of many researchers recently due to the enormous benefits offered by such system in comparison with traditional cooling technologies. It is considered a major component of urban cities due to the significant reduction of energy consumption. This paper aims to find the optimal design and operation of district cooling systems by developing a mixed integer linear programming model to minimize the annual total system cost and satisfy the end-user cooling demand. The proposed model is experimented with different cooling demand scenarios. The results of the very high cooling demand scenario are only presented in this paper. A sensitivity analysis on different parameters of the model was performed.

Keywords: Annual Cooling Demand, Compression Chiller, Mathematical Modeling, District Cooling Systems, Optimization

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Authors: Abhishek Kumar Gupta

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Atomistic Molecular Dynamics (MD) Simulations have been performed to study the effect of monovalent salt i.e. NaCl concentration (Cs) and chain degree of neutralization (f) on the structure and dynamics of anionic poly(methacrylic acid) (PMA) in dilute aqueous solutions. In the present study, the attention is to unveil the conformational structure, hydrogen-bonding, local polyion-counterion structure, h-bond dynamics, chain dynamics and thermodynamic enthalpy of solvation of a-PMA in dilute aqueous solutions as a function of salt concentration, Cs and f. The results have revealed that at low salt concentration, the conformational radius of gyration (Rg) increases and then decreases reaching a maximum in agreement with the reported light scattering experimental results. The Rg at f = 1 shows a continual decrease and acquire a plateau value at higher salt concentration in agreement with results obtained by light scattering experiments. The radial distribution functions between PMA, salt and water atoms has been computed with respect to atom and centre-of-mass to understand the intermolecular structure in detail. The results pertaining to PMA chain conformations and hydrogen bond autocorrelation function showcasing the h-bond dynamics will be presented. The results pertaining to chain dynamics will be presented. The results pertaining to counterion condensation on the PMA chain shows greater condensation of Na+ ions on to the carboxylate ions with increase in salt concentration. Moreover, the solvation enthalpy of the system as a function of salt concentration will be presented.

Keywords: conformations, molecular dynamics simulations, NaCl concentration, radial distribution functions

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Authors: Jiahui Song

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The use of very high electric fields (~ 100kV/cm or higher) with pulse durations in the nanosecond range has been a recent development. The electric pulses have been used as tools to generate electroporation which has many biomedical applications. Most of the studies of electroporation have ignored possible thermal effects because of the small duration of the applied voltage pulses. However, it has been predicted membrane temperature gradients ranging from 0.2×109 to 109 K/m. This research focuses on thermal gradients that drives for electroporative enhancements, even though the actual temperature values might not have changed appreciably from their equilibrium levels. The dynamics of pore formation with the application of an externally applied electric field is studied on the basis of molecular dynamics (MD) simulations using the GROMACS package. Different temperatures are assigned to various regions to simulate the appropriate temperature gradients. The GROMACS provides the force fields for the lipid membranes, which is taken to comprise of dipalmitoyl-phosphatidyl-choline (DPPC) molecules. The water model mimicks the aqueous environment surrounding the membrane. Velocities of water and membrane molecules are generated randomly at each simulation run according to a Maxwellian distribution. For statistical significance, a total of eight MD simulations are carried out with different starting molecular velocities for each simulation. MD simulation shows no pore is formed in a 10-ns snapshot for a DPPC membrane set at a uniform temperature of 295 K after a 0.4 V/nm electric field is applied. A nano-sized pore is clearly seen in a 10-ns snapshot on the same geometry but with the top and bottom membrane surfaces kept at temperatures of 300 and 295 K, respectively. For the same applied electric field, the formation of nanopores is clearly demonstrated, but only in the presence of a temperature gradient. MD simulation results show enhanced electroporative effects arising from thermal gradients. The study suggests the temperature gradient is a secondary driver, with the electric field being the primary cause for electroporation.

Keywords: nanosecond, electroporation, thermal effects, molecular dynamics

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Authors: Gayathri Sadanala, Shibam Pokhrel, Owen Murphy

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In the ever-evolving landscape of education, Virtual Reality (VR) environments offer a promising avenue for enhancing student engagement and learning experiences. However, understanding and predicting student behavior within these immersive settings remain challenging tasks. This paper presents a comprehensive study on the predictive modeling of student behavior in VR using machine learning techniques. We introduce a rich data set capturing student interactions, movements, and progress within a VR orientation program. The dataset is divided into training and testing sets, allowing us to develop and evaluate predictive models for various aspects of student behavior, including engagement levels, task completion, and performance. Our machine learning approach leverages a combination of feature engineering and model selection to reveal hidden patterns in the data. We employ regression and classification models to predict student outcomes, and the results showcase promising accuracy in forecasting behavior within VR environments. Furthermore, we demonstrate the practical implications of our predictive models for personalized VR-based learning experiences and early intervention strategies. By uncovering the intricate relationship between student behavior and VR interactions, we provide valuable insights for educators, designers, and developers seeking to optimize virtual learning environments.

Keywords: interaction, machine learning, predictive modeling, virtual reality

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Authors: H. Yazdani, K. Ghorbanian

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This paper deals with modeling and simulation of the plasma actuator with OpenFOAM. Plasma actuator is one of the newest devices in flow control techniques which can delay separation by inducing external momentum to the boundary layer of the flow. The effects of the plasma actuators on the external flow are incorporated into Navier-Stokes computations as a body force vector which is obtained as a product of the net charge density and the electric field. In order to compute this body force vector, the model solves two equations: One for the electric field due to the applied AC voltage at the electrodes and the other for the charge density representing the ionized air. The simulation result is compared to the experimental and typical values which confirms the validity of the modeling.

Keywords: active flow control, flow-field, OpenFOAM, plasma actuator

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Authors: Slim Namouchi, Bruno Vallet, Imed Riadh Farah

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3D urban models provide powerful tools for decision making, urban planning, and smart city services. The accuracy of this 3D based systems is directly related to the quality of these models. Since manual large-scale modeling, such as cities or countries is highly time intensive and very expensive process, a fully automatic 3D building generation is needed. However, 3D modeling process result depends on the input data, the proprieties of the captured objects, and the required characteristics of the reconstructed 3D model. Nowadays, producing 3D real-world model is no longer a problem. Remotely sensed data had experienced a remarkable increase in the recent years, especially data acquired using unmanned aerial vehicles (UAV). While the scanning techniques are developing, the captured data amount and the resolution are getting bigger and more precise. This paper presents a literature review, which aims to identify different methods of automatic 3D buildings extractions either from LiDAR or the combination of LiDAR and satellite or aerial images. Then, we present open source technologies, and data models (e.g., CityGML, PostGIS, Cesiumjs) used to integrate these models in geospatial base layers for smart city services.

Keywords: CityGML, LiDAR, remote sensing, SIG, Smart City, 3D urban modeling

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Authors: F. Ambreen, A.Naheed

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Osteoarthritis (OA) is a degenerative disorder affecting millions of people worldwide. Nitric oxide (NO) was found to play a catabolic role in the development of osteoarthritis. It is a toxic free radical gas generated during the metabolism of L-arginine by the enzyme Nitric oxide synthase (NOS). Inducible Nitric Oxide Synthase (iNOS) is one of the isoform of NOS, and its overexpression leads to the excessive formation of NO that results in pathophysiological joint conditions. Several synthetic anti-inflammatory drugs and inhibitors are present to date, but all showed side effects and complications. Therefore, the pursuit of natural disease-modifying drugs remains a top priority. Curcumin is an active component of turmeric, and the past few decades have witnessed intense research devoted to the antioxidant and anti-inflammatory properties of curcumin. The present study focused on curcumin and its derivatives in the search for new iNOS inhibitors for the treatment of osteoarthritis. We conducted a molecular docking study on curcumin and its four derivatives; cyclocurcumin, tetrahydrocurcumin, demethoxycurcumin and curcumin monoglucoside with iNOS using CLC Drug discovery work bench 3.02. We selected two co-crystallized ligands for this study; tetrahydrobiopterin and N-omega-propyl-L-arginine present in complex with the enzyme iNOS. Results showed the best binding affinity of N-omega-propyl-L-arginine with cyclocurcumin and curcumin monoglucoside that exhibit binding energies of -65.2 kcal/mol and -68 kcal/mol respectively. Whereas with tetrahydrobiopterin, best binding scores of -64.7 kcal/mol and -62.2 kcal/mol were found with tetrahydrocurcumin and demethoxycurcumin respectively. This information could open doors of research for the designing of novel drugs using herbs such as curcumin for the treatment of inflammatory joint diseases.

Keywords: curcumin, iNOS, molecular docking, osteoarthritis

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Authors: Mohammad Hossein Mohammadi Sanjani, Ashknaz Oraee, Arian Amirnia, Atena Taheri, Mohammadreza Arabi, Mahmud Fotuhi-Firuzabad

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Ferroresonance effects cause overvoltage in medium voltage transformers and isolators used in electrical networks. Ferroresonance effects are nonlinear and occur between the network capacitor and the nonlinear inductance of the voltage transformer during saturation. This phenomenon is unwanted for transformers since it causes overheating, introduction of high dynamic forces in primary coils, and rise of voltage in primary coils for the voltage transformer. Furthermore, it results in electrical and thermal failure of the transformer. Expansion of distribution lines, design of the transformer in smaller sizes, and the increase of harmonics in distribution networks result in an increase of ferroresonance. There is limited literature available to improve the effects of ferroresonance; therefore, optimizing its effects for voltage transformers is of great importance. In this study, comprehensive modeling of a medium voltage block-type voltage transformer is performed. In addition, a recent model is proposed to improve the performance of voltage transformers during the occurrence of ferroresonance using damping oscillations. Also, transformer design optimization is presented in this study to show further improvements in the performance of the voltage transformer. The recently proposed model is experimentally tested and verified on a medium voltage transformer in the laboratory, and simulation results show a large reduction of the effects of ferroresonance.

Keywords: optimization, voltage transformer, ferroresonance, modeling, damper

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Authors: A. Zanj, F. He

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In the current paper, a domain independent conduction model compatible for multi-physical system dynamic investigations is suggested. By means of a port-based approach, a classical nonlinear conduction model containing physical states is first represented. A compatible discrete configuration of the thermal domain in line with the elastic domain is then generated through the enhancement of the configuration of the conventional thermal element. The presented simulation results of a sample structure indicate that the suggested conductive model can cover a wide range of dynamic behavior of the thermal domain.

Keywords: multi-physical domain, conduction model, port based modeling, dynamic interaction, physical modeling

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Authors: Xiuxia Sun, Yan Jin, Zilong Liu, Shiming Wei

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As a critical mineral component of shale, illite is essential in oil exploration and development due to its surface hydration characteristics and action mechanism. This paper, starting from the perspective of the molecular structure of organic matter, uses molecular dynamics simulation technology to deeply explore the interaction mechanism between organic molecules and the illite surface. In the study, we thoroughly considered the forces such as van der Waals force, electrostatic force, and steric hindrance and constructed an illite crystal model covering C8-C18 modifiers. Subsequently, we systematically analyzed surfactants' adsorption behavior and hydration characteristics with different alkyl chain numbers, lengths, and concentrations on the illite surface. The simulation results show that surfactant molecules with shorter alkyl chains present a lateral monolayer or inclined double-layer arrangement on the illite surface, and these two arrangements may coexist under different concentration conditions. In addition, with the increase in the number of alkyl chains, the interlayer spacing of illite increases significantly. In contrast, the change in alkyl chain length has a limited effect on surface properties. It is worth noting that the change in functional group structure has a particularly significant effect on the wettability of the illite surface, and its influence even exceeds the change in the alkyl chain structure. This discovery gives us a new perspective on understanding and regulating the wetting properties. The results obtained are consistent with the XRD analysis and wettability experimental data in this paper, further confirming the reliability of the research conclusions. This study deepened our understanding of illite's hydration characteristics and mechanism. We provided new ideas and directions for the molecular design and application development of oilfield chemicals.

Keywords: illite, surfactant, hydration, wettability, adsorption

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Authors: M. Omer Faruk, A. M. A. M. Zonaed Siddiki, M. Fazal Karim, Md. Masuduzzaman, S. Chowdhury, Md. Shafiqul Islam, M. Alamgir Hossain

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The dog tapeworms Echinococcus granulosus develop hydatid cysts in various organs in human and domestic animals worldwide including Bangladesh. The aim of this study was to identify and characterize the genotype of E. granulosus isolated from cattle using 12S rRNA and Cytochrome oxidase 1 (COX 1) genes. A total of 43 hydatid cyst samples were collected from 390 examined cattle samples derived from slaughterhouses. Among them, three cysts were fertile. Genomic DNA was extracted from germinal membrane and/or protoscoleces followed by PCR amplification of mitochondrial 12S rRNA and Cytochrome oxidase 1 gene fragments. The sequence data revealed existence of G1 (64.28%) and possible G3 (21.43%) genotypes for the first time in Bangladesh. The study indicates that common sheep strain G1 is the dominant subtype of E. granulosus in Chittagong region of Bangladesh. This will increase our understanding of the epidemiology of hydatidosis in the southern part of the country and will be useful to plan suitable control measures in the long run.

Keywords: Echinococcus granulosus, Cox1, 12S rRNA, molecular characterization, Bangladesh

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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: Abootaleb Shirvani, Svetlozar Rachev

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ESG stands for Environmental, Social, and Governance and is a non-financial factor that investors use to specify material risks and growth opportunities in their analysis process. ESG ratings provide a quantitative measure of socially responsible investment, and it is essential to incorporate ESG ratings when modeling the dynamics of asset returns. In this article, we propose a triple subordinated Lévy process for incorporating numeric ESG ratings into dynamic asset pricing theory to model the time series properties of the stock returns. The motivation for introducing three layers of subordinator is twofold. The first two layers of subordinator capture the skew and fat-tailed properties of the stock return distribution that cannot be explained well by the existing Lévy subordinated model. The third layer of the subordinator introduces ESG valuation and incorporates numeric ESG ratings into dynamic asset pricing theory and option pricing. We employ the triple subordinator Lévy model for developing the ESG-valued stock return model, derive the implied ESG score surfaces for Microsoft, Apple, and Amazon stock returns, and compare the shape of the ESG implied surface scores for these stocks.

Keywords: ESG scores, dynamic asset pricing theory, multiple subordinated modeling, Lévy processes, option pricing

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Authors: N. Gigauri, V. Kukhalashvili, A. Surmava, L. Intskirveli, L. Gverdtsiteli

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Tbilisi, a large city of the South Caucasus, is a junction point connecting Asia and Europe, Russia and republics of the Asia Minor. Over the last years, its atmosphere has been experienced an increasing anthropogenic load. Numerical modeling method is used for study of Tbilisi atmospheric air pollution. By means of 3D non-linear non-steady numerical model a peculiarity of city atmosphere pollution is investigated during background western light air. Dust concentration spatial and time changes are determined. There are identified the zones of high, average and less pollution, dust accumulation areas, transfer directions etc. By numerical modeling, there is shown that the process of air pollution by the dust proceeds in four stages, and they depend on the intensity of motor traffic, the micro-relief of the city, and the location of city mains. In the interval of time 06:00-09:00 the intensive growth, 09:00-15:00 a constancy or weak decrease, 18:00-21:00 an increase, and from 21:00 to 06:00 a reduction of the dust concentrations take place. The highly polluted areas are located in the vicinity of the city center and at some peripherical territories of the city, where the maximum dust concentration at 9PM is equal to 2 maximum allowable concentrations. The similar investigations conducted in case of various meteorological situations will enable us to compile the map of background urban pollution and to elaborate practical measures for ambient air protection.

Keywords: air pollution, dust, numerical modeling, urban

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Authors: Safieh Javadinejad

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In order to make well-informed decisions respecting long-term system planning, resource managers and policy creators necessitate to comprehend the interconnections among energy and water utilization and manufacture—and also the energy-water nexus. Planning and assessment issues contain the enhancement of strategies for declining the water and energy system’s vulnerabilities to climate alteration with also emissions of decreasing greenhouse gas. In order to deliver beneficial decision support for climate adjustment policy and planning, understanding the regionally-specific features of the energy-water nexus, and the history-future of the water and energy source systems serving is essential. It will be helpful for decision makers understand the nature of current water-energy system conditions and capacity for adaptation plans for future. This research shows an integrated hydrology/energy modeling platform which is able to extend water-energy examines based on a detailed illustration of local circumstances. The modeling links the Water Evaluation and Planning (WEAP) and the Long Range Energy Alternatives Planning (LEAP) system to create full picture of water-energy processes. This will allow water managers and policy-decision makers to simply understand links between energy system improvements and hydrological processing and realize how future climate change will effect on water-energy systems. The Zayandeh Rud river basin in Iran is selected as a case study to show the results and application of the analysis. This region is known as an area with large integration of both the electric power and water sectors. The linkages between water, energy and climate change and possible adaptation strategies are described along with early insights from applications of the integration modeling system.

Keywords: climate impacts, hydrology, water systems, adaptation planning, electricity, integrated modeling

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Authors: C. I. Boshoff, S. Steenkamp-Jonker

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Cystic echinococcosis (CE), caused by Echinococcus granulosus is an important parasitic infection in livestock worldwide, with severe zoonotic potential. It is important to understand the variability of Echinococcus granulosus, as genotype variations may influence lifecycle patterns, development rate, and transmission. Cystic Echinococcus samples were collected from domestic animals in Eastern Cape Province, South Africa. A molecular study was performed on 14 hydatid cysts obtained from caprine, ovine and bovine livers in order to determine the Echinococcus granulosus strain present in these hosts. The sequencing of the mitochondrial cytochrome C oxidase subunit I (coxI) gene of the hydatid cysts produced sequences of 400 bp for each sample analysed. These sequences were aligned with those present in GenBank and a phylogenetic tree was constructed. Based on coxI genotype the isolates could be grouped into E. granulosus sensu stricto. The findings of the study represent a pilot molecular study on Echinococcus from domestic animals undertaken in South Africa.

Keywords: Echinococcus granulosus, genotypes, livestock, South Africa

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Authors: Mohamed Noureldin, Jinkoo Kim

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The sensitivity of the seismic response parameters to the uncertain modeling variables of pile-founded fixed steel jacket platforms are investigated using tornado diagram, first-order second-moment, and static pushover analysis techniques. The effects of both aleatory and epistemic uncertainty on seismic response parameters have been investigated for an existing offshore platform. The sources of uncertainty considered in the present study are categorized into three different categories: the uncertainties associated with the soil-pile modeling parameters in clay soil, the platform jacket structure modeling parameters, and the uncertainties related to ground motion excitations. It has been found that the variability in parameters such as yield strength or pile bearing capacity has almost no effect on the seismic response parameters considered, whereas the global structural response is highly affected by the ground motion uncertainty. Also, some uncertainty in soil-pile property such as soil-pile friction capacity has a significant impact on the response parameters and should be carefully modeled. Based on the results, it is highlighted that which uncertain parameters should be considered carefully and which can be assumed with reasonable engineering judgment during the early structural design stage of fixed steel jacket platforms.

Keywords: fixed jacket offshore platform, pile-soil structure interaction, sensitivity analysis

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Authors: Mohamed Fawzy Elzarei, Yousef Mohammed Al-Dakheel, Ali Mohamed Alseaf

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Modern molecular techniques, like single marker analysis for linked traits to these markers, can provide us with rapid and accurate genetic results. In the last two decades of the last century, the applications of molecular techniques were reached a faraway point in cattle, sheep, and pig. In goats, especially in our region, the application of molecular techniques is still far from other species. As reported by many researchers, microsatellites marker is one of the suitable markers for lie studies. The single marker linked to traits of interest is one technique allowed us to early select animals without the necessity for mapping the entire genome. Simplicity, applicability, and low cost of this technique gave this technique a wide range of applications in many areas of genetics and molecular biology. Also, this technique provides a useful approach for evaluating genetic differentiation, particularly in populations that are poorly known genetically. The expected breeding value (EBV) and yield deviation (YD) are considered as the most parameters used for studying the linkage between quantitative characteristics and molecular markers, since these values are raw data corrected for the non-genetic factors. A total of 17 microsatellites markers (from chromosomes 6, 14, 18, 20 and 23) were used in this study to search for areas that could be responsible for genetic variability for some milk traits and search of chromosomal regions that explain part of the phenotypic variance. Results of single-marker analyses were used to identify the linkage between microsatellite markers and variation in EBVs of these traits, Milk yield, Protein percentage, Fat percentage, Litter size and weight at birth, and litter size and weight at weaning. The estimates of the parameters from forward and backward solutions using stepwise regression procedure on milk yield trait, only two markers, OARCP9 and AGLA29, showed a highly significant effect (p≤0.01) in backward and forward solutions. The forward solution for different equations conducted that R2 of these equations were highly depending on only two partials regressions coefficient (βi,) for these markers. For the milk protein trait, four marker showed significant effect BMS2361, CSSM66 (p≤0.01), BMS2626, and OARCP9 (p≤0.05). By the other way, four markers (MCM147, BM1225, INRA006, andINRA133) showed highly significant effect (p≤0.01) in both backward and forward solutions in association with milk fat trait. For both litter size at birth and at weaning traits, only one marker (BM143(p≤0.01) and RJH1 (p≤0.05), respectively) showed a significant effect in backward and forward solutions. The estimates of the parameters from forward and backward solution using stepwise regression procedure on litter weight at birth (LWB) trait only one marker (MCM147) showed highly significant effect (p≤0.01) and two marker (ILSTS011, CSSM66) showed a significant effect (p≤0.05) in backward and forward solutions.

Keywords: microsatellites marker, estimated breeding value, stepwise regression, milk traits

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Authors: Abdulbaset Saad, Adel Younis, Zuomin Dong

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For design optimization with high-dimensional expensive problems, an effective and efficient optimization methodology is desired. This work proposes a series of modification to the Differential Evolution (DE) algorithm for solving computation Intensive Black-Box Problems. The proposed methodology is called Radial Basis Meta-Model Algorithm Assisted Differential Evolutionary (RBF-DE), which is a global optimization algorithm based on the meta-modeling techniques. A meta-modeling assisted DE is proposed to solve computationally expensive optimization problems. The Radial Basis Function (RBF) model is used as a surrogate model to approximate the expensive objective function, while DE employs a mechanism to dynamically select the best performing combination of parameters such as differential rate, cross over probability, and population size. The proposed algorithm is tested on benchmark functions and real life practical applications and problems. The test results demonstrate that the proposed algorithm is promising and performs well compared to other optimization algorithms. The proposed algorithm is capable of converging to acceptable and good solutions in terms of accuracy, number of evaluations, and time needed to converge.

Keywords: differential evolution, engineering design, expensive computations, meta-modeling, radial basis function, optimization

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Authors: Marinka Baghdasaryan, Tigran Mnoyan

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The pertinence of modeling the moment of resistance generated by the ore-grinding mill is substantiated. Based on the ranking of technological indices obtained in the result of the survey among the specialists of several beneficiating plants, the factors determining the level of the moment of resistance generated by the mill are revealed. A priori diagram of the ranks is obtained in which the factors are arranged in the descending order of the impact degree on the level of the moment. The obtained model of the moment of resistance shows the technological character of the operation modes of the ore-grinding mill and can be used for improving the operation modes of the system motor-mill and preventing the abnormal mode of the drive synchronous motor.

Keywords: model, abnormal mode, mill, correlation, moment of resistance, rotational speed

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Authors: M. Hisham, S. Cabemaiwai, S. Prasad, T. Dauvakatini, R. Ananthanarayanan

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A solenoid valve is an important part of many fluid systems. Its purpose is to regulate fluid flow in a machine. Due to the crucial role of the solenoid valve and its design intricacy, it is quite expensive to obtain in Fiji and is not manufactured locally. A concern raised by the local health industry is that the housing of the solenoid valve gets damaged when machines are continuously being used and this part of the valve is very costly to replace due to the lack of availability in Fiji and many other South Pacific region countries. This study explores the agile manufacturing of a solenoid coil housing using the Fused Deposition Modeling (FDM) process. An emergy study was carried out to analyze the feasibility and sustainability of producing the part locally after estimating a Unit Emergy Value (or emergy transformity) of 1.27E+05 sej/j for the electricity in Fiji. The total emergy of the process was calculated to be 3.05E+12 sej, of which a majority was sourced from imported services and materials. Renewable emergy sources contributed to just 16.04% of the total emergy. Therefore, the part is suitable to be manufactured in Fiji with a reasonable quality and a cost of $FJ 2.85. However, the loading on the local environment is found to be significant and therefore, alternative raw materials for the filament like recycled PET should be explored or alternative manufacturing processes may be analyzed before committing to fabricating the part using FDM in its analyzed state.

Keywords: emergy analysis, fused deposition modeling, solenoid valve housing, sustainable production

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Authors: Hatthaphone Silimanotham, Michael Henry

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The effective maintenance of road bridge infrastructure is becoming a widely researched topic in the civil engineering field. Deterioration is one of the main issues in bridge performance, and it is necessary to understand how bridges deteriorate to optimally plan budget allocation for bridge maintenance. In Laos, many bridges are in a deteriorated state, which may affect the performance of the bridge. Due to bridge deterioration, the Ministry of Public Works and Transport is interested in the deterioration model to allocate the budget efficiently and support the bridge maintenance planning. A deterioration model can be used to predict the bridge condition in the future based on the observed behavior in the past. This paper analyzes the available inspection data of road bridges on the road classifications network to build deterioration prediction models for the main bridge type found at the provincial level (concrete slab, concrete girder, and steel truss) using probabilistic deterioration modeling by linear regression method. The analysis targets there has three bridge types in the 18 provinces of Laos and estimates the bridge deterioration rating for evaluating the bridge's remaining life. This research thus considers the relationship between the service period and the bridge condition to represent the probability of bridge condition in the future. The results of the study can be used for a variety of bridge management tasks, including maintenance planning, budgeting, and evaluating bridge assets.

Keywords: deterioration model, bridge condition, bridge management, probabilistic modeling

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Authors: Barbara Farinon, Maurizio E. Picarella, Lorenzo Mancini, Andrea Mazzucato

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Italy is notoriously a secondary center of diversification for cultivated tomatoes (Solanum lycopersicum L.). The study of phenotypic and genetic diversity in landrace collections is important for germplasm conservation and biodiversity protection. Here, we set up to study the germplasm collected in the region of Lazio in Central Italy with a focus on the distinctiveness among landraces and the attribution of membership to unnamed accessions. Our regional collection included 30 accessions belonging to six different locally recognized landraces and 21 unnamed accessions. All accessions were gathered in Lazio and belonged to the collection held at the Regional Agency for the Development and Innovation of Agriculture in Lazio (ARSIAL, in the application of the Regional Act n. 15/2000, funded by Lazio Rural Development Plan 2014 – 2020 Agro-environmental Measure, Action 10.2.1) and at the University of Tuscia. We included 13 control genotypes as references. The collection showed wide phenotypic variability for several traits, such as fruit weight (range 14-277 g), locule number (2-12), shape index (0.54-2.65), yield (0.24-3.08 kg/plant), and soluble solids (3.4-7.5 °B). A few landraces showed uncommon phenotypes, such as potato leaf, colorless fruit epidermis, or delayed ripening. Multivariate analysis of 25 cardinal phenotypic variables grouped the named varieties and allowed to assign of some of the unnamed to recognized groups. A case study for distinctiveness is presented for the flattened-ribbed types that presented overlapping distribution according to the phenotypic data. Molecular markers retrieved by previous studies revealed differences compared to the phenotyping clustering, indicating that the named varieties “Scatolone di Bolsena” and “Pantano Romanesco” belong to the Marmande group, together with the reference landrace from Tuscany “Costoluto Fiorentino”. Differently, the landrace “Spagnoletta di Formia e Gaeta” was clearly distinct from the former at the molecular level. Therefore, a genotypic analysis of the analyzed collection appears needed to better define the molecular distinctiveness among the flattened-ribbed accessions, as well as to properly attribute the membership group of the unnamed accessions.

Keywords: distinctiveness, flattened-ribbed fruits, regional landraces, tomato

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Authors: Sina Saadati, Mohammadreza Razzazi

Abstract:

Since Java is an object-oriented language, It can be used to solve a wide range of problems. One of the considerable usages of this language can be found in Agent-based modeling and simulation. Despite the significant power of Java, There is not an easy method to render a 3-dimensional human model. In this article, we are about to develop a library which helps modelers present a 3D human model and control it with Java. The library runs two server programs. The first one is a web page server that can connect to any browser and present an HTML code. The second server connects to the browser and controls the movement of the model. So, the modeler will be able to develop a simulation and display a good-looking human model without any knowledge of any graphical tools.

Keywords: agent-based modeling and simulation, human model, graphics, Java, distributed systems

Procedia PDF Downloads 103

Authors: Ria Ghosh, Soumendra Singh, Dipanjan Mukherjee, Susmita Mondal, Monojit Das, Uttam Pal, Aniruddha Adhikari, Aman Bhushan, Surajit Bose, Siddharth Sankar Bhattacharyya, Debasish Pal, Tanusri Saha-Dasgupta, Maitree Bhattacharyya, Debasis Bhattacharyya, Asim Kumar Mallick, Ranjan Das, Samir Kumar Pal

Abstract:

Drug delivery to a target without adverse effects is one of the major criteria for clinical use. Herein, we have made an attempt to explore the delivery efficacy of SDS surfactant in a monomer and micellar stage during the delivery of the model drug, Toluidine Blue (TB) from the micellar cavity to DNA. Molecular recognition of pre-micellar SDS encapsulated TB with DNA occurs at a rate constant of k1 ~652 s 1. However, no significant release of encapsulated TB at micellar concentration was observed within the experimental time frame. This originated from the higher binding affinity of TB towards the nano-cavity of SDS at micellar concentration which does not allow the delivery of TB from the nano-cavity of SDS micelles to DNA. Thus, molecular recognition controls the extent of DNA recognition by TB which in turn modulates the rate of delivery of TB from SDS in a concentration-dependent manner.

Keywords: DNA, drug delivery, micelle, pre-micelle, SDS, toluidine blue

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Authors: Gamal Abd El-Nasser A. Said, El-Sayed M. El-Horbaty

Abstract:

Container handling problems at container terminals are NP-hard problems. This paper presents an approach using discrete-event simulation modeling to optimize solution for storage space allocation problem, taking into account all various interrelated container terminal handling activities. The proposed approach is applied on a real case study data of container terminal at Alexandria port. The computational results show the effectiveness of the proposed model for optimization of storage space allocation in container terminal where 54% reduction in containers handling time in port is achieved.

Keywords: container terminal, discrete-event simulation, optimization, storage space allocation

Procedia PDF Downloads 319

Authors: Sundaram Arulmozhiraja, Kanade Shimizu, Yuta Yamamoto, Satoshi Ichikawa, Maenaka Katsumi, Hiroaki Tokiwa

Abstract:

Drug discovery is shifting from small molecule based drugs targeting local active site to middle molecules (MM) targeting large, flat, and groove-shaped binding sites, for example, protein-protein interface because at least half of all targets assumed to be involved in human disease have been classified as “difficult to drug” with traditional small molecules. Hence, MMs such as peptides, natural products, glycans, nucleic acids with various high potent bioactivities become important targets for drug discovery programs in the recent years as they could be used for ‘undruggable” intracellular targets. Cell membrane permeability is one of the key properties of pharmacodynamically active MM drug compounds and so evaluating this property for the potential MMs is crucial. Computational prediction for cell membrane permeability of molecules is very challenging; however, recent advancement in the molecular dynamics simulations help to solve this issue partially. It is expected that MMs with high membrane permeability will enable drug discovery research to expand its borders towards intracellular targets. Further to understand the chemistry behind the permeability of MMs, it is necessary to investigate their conformational changes during the permeation through membrane and for that their interactions with the membrane field should be studied reliably because these interactions involve various non-bonding interactions such as hydrogen bonding, -stacking, charge-transfer, polarization dispersion, and non-classical weak hydrogen bonding. Therefore, parameters-based classical mechanics calculations are hardly sufficient to investigate these interactions rather, quantum mechanical (QM) calculations are essential. Fragment molecular orbital (FMO) method could be used for such purpose as it performs ab initio QM calculations by dividing the system into fragments. The present work is aimed to study the cell permeability of middle molecules using molecular dynamics simulations and FMO-QM calculations. For this purpose, a natural compound syringolin and its analogues were considered in this study. Molecular simulations were performed using NAMD and Gromacs programs with CHARMM force field. FMO calculations were performed using the PAICS program at the correlated Resolution-of-Identity second-order Moller Plesset (RI-MP2) level with the cc-pVDZ basis set. The simulations clearly show that while syringolin could not permeate the membrane, its selected analogues go through the medium in nano second scale. These correlates well with the existing experimental evidences that these syringolin analogues are membrane-permeable compounds. Further analyses indicate that intramolecular -stacking interactions in the syringolin analogues influenced their permeability positively. These intramolecular interactions reduce the polarity of these analogues so that they could permeate the lipophilic cell membrane. Conclusively, the cell membrane permeability of various middle molecules with potent bioactivities is efficiently studied using molecular dynamics simulations. Insight of this behavior is thoroughly investigated using FMO-QM calculations. Results obtained in the present study indicate that non-bonding intramolecular interactions such as hydrogen-bonding and -stacking along with the conformational flexibility of MMs are essential for amicable membrane permeation. These results are interesting and are nice example for this theoretical calculation approach that could be used to study the permeability of other middle molecules. This work was supported by Japan Agency for Medical Research and Development (AMED) under Grant Number 18ae0101047.

Keywords: fragment molecular orbital theory, membrane permeability, middle molecules, molecular dynamics simulation

Procedia PDF Downloads 179

Authors: Sandrine Dourdain, Cesar Lopez, Tamir Sukhbaatar, Guilhem Arrachart, Stephane Pellet-Rostaing

Abstract:

A promising challenge in solvent extraction is to replace the conventional organic solvents, with ionic liquids (IL). Depending on the extraction systems, these new solvents show better efficiency than the conventional ones. Although some assumptions based on ions exchanges have been proposed in the literature, these properties are not predictable because the involved mechanisms are still poorly understood. It is well established that the mechanisms underlying solvent extraction processes are based not only on the molecular chelation of the extractant molecules but also on their ability to form supra-molecular aggregates due to their amphiphilic nature. It is therefore essential to evaluate how IL affects the aggregation properties of the extractant molecules. Our aim is to evaluate the influence of IL structure and polarity on solvent extraction mechanisms, by looking at the aggregation of the extractant molecules in IL. We compare extractant systems that are well characterized in common solvents and show thanks to SAXS and SANS measurements, that in the absence of IL ion exchange mechanisms, extraction properties are related to aggregation.

Keywords: solvent extraction in Ionic liquid, aggregation, Ionic liquids structure, SAXS, SANS

Procedia PDF Downloads 150

Authors: Troy M. Houser

Abstract:

The successor representation balances flexible and efficient reinforcement learning by learning to predict the future, given the present. As such, the successor representation models stimuli as what future states they lead to. Therefore, two stimuli that are perceptually dissimilar but lead to the same future state will come to be represented more similarly. This is very similar to an older behavioral paradigm -the acquired equivalence paradigm, which measures the generalization of learned associations. Here, we test via computational modeling the plausibility that the successor representation is the mechanism by which people generalize knowledge learned in the acquired equivalence paradigm. Computational evidence suggests that this is a plausible mechanism for acquired equivalence and thus can guide future empirical work on individual differences in associative-based generalization.

Keywords: acquired equivalence, successor representation, generalization, decision-making

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Authors: Mengxiao Li, Johnson Zhang

Abstract:

Currently, topology optimization technique is widely used to define the layout design of structures that are presented as truss-like topologies. However, due to the difficulty in combining optimization technique with more realistic material models where their nonlinear properties should be considered, the achieved optimized topologies are commonly unable to apply straight towards the practical design problems. This study presented an optimization procedure of composite structures where different elastic stiffness, yield criteria, and hardening models are assumed for the candidate materials. From the results, it can be concluded that a more explicit modeling has the significant influence on the resulting topologies. Also, the isotropic or kinematic hardening is important for elastoplastic structural optimization design. The capability of the proposed optimization procedure is shown through several cases.

Keywords: topology optimization, material composition, nonlinear modeling, hardening rules

Procedia PDF Downloads 475