Search results for: molecular docking and simulation

Authors: Jiwoo Park, Junseok Yoon, Jeong Kim, Beomsoo Kang

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Multi-Point Stretch Forming (MPSF) process is suitable for flexible manufacturing, and it has several advantages including that it could be applied to various forming such as sheet metal forming, single curved surface forming and double curved one. In this study, a systematic numerical simulation was carried out for atypical double curved surface forming using the multiple die stretch forming process. In this simulation, urethane pads were defined based on hyper-elastic material model as a cushion for the smooth forming surface. The deformation behaviour on elastic recovery was also investigated to consider the exact result after the last forming process, and then the experiment was also carried out to confirm the formability of this forming process. By comparing the simulation and experiment results, the suitability of the multiple die stretch forming process for the atypical double curved surface was verified. Consequently, it is confirmed that the multi-point stretch forming process has the capability and feasibility of being used to manufacture the double curved surfaces of sheet metal.

Keywords: multi-point stretch forming, double curved surface, numerical simulation, manufacturing

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Authors: A. I. Khalafalla, K. A. Al-Busada, I. M. El-Sabagh

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Pox and pox-like diseases of camels are a group of exanthematous skin conditions that have become increasingly important economically. They may be caused by three distinct viruses: camelpox virus (CMPV), camel contagious ecthyma virus (CCEV) and camel papillomavirus (CAPV). These diseases are difficult to differentiate based on clinical presentation in disease outbreaks. Molecular methods such as PCR targeting species-specific genes have been developed and used to identify CMPV and CCEV, but not simultaneously in a single tube. Recently, multiplex PCR has gained reputation as a convenient diagnostic method with cost- and time–saving benefits. In the present communication, we describe the development, optimization and validation a multiplex PCR assays able to detect simultaneously the genome of the three viruses in one single test allowing for rapid and efficient molecular diagnosis. The assay was developed based on the evaluation and combination of published and new primer sets, and was applied to the detection of 110 tissue samples. The method showed high sensitivity, and the specificity was confirmed by PCR-product sequencing. In conclusion, this rapid, sensitive and specific assay is considered a useful method for identifying three important viruses in specimens from camels and as part of a molecular diagnostic regime.

Keywords: multiplex PCR, diagnosis, pox and pox-like diseases, camels

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Authors: Najrullah Khan, Athar Ali Khan

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The Topp-Leone distribution was introduced by Topp- Leone in 1955. In this paper, an attempt has been made to fit Topp-Leone Generalized exponential (TPGE) distribution. A real survival data set is used for illustrations. Implementation is done using R and JAGS and appropriate illustrations are made. R and JAGS codes have been provided to implement censoring mechanism using both optimization and simulation tools. The main aim of this paper is to describe and illustrate the Bayesian modelling approach to the analysis of survival data. Emphasis is placed on the modeling of data and the interpretation of the results. Crucial to this is an understanding of the nature of the incomplete or 'censored' data encountered. Analytic approximation and simulation tools are covered here, but most of the emphasis is on Markov chain based Monte Carlo method including independent Metropolis algorithm, which is currently the most popular technique. For analytic approximation, among various optimization algorithms and trust region method is found to be the best. In this paper, TPGE model is also used to analyze the lifetime data in Bayesian paradigm. Results are evaluated from the above mentioned real survival data set. The analytic approximation and simulation methods are implemented using some software packages. It is clear from our findings that simulation tools provide better results as compared to those obtained by asymptotic approximation.

Keywords: Bayesian Inference, JAGS, Laplace Approximation, LaplacesDemon, posterior, R Software, simulation

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Authors: Gizaw Mamo Gebeyehu, Marianna Pap, Geza Makkai, Tibor Z. Janosi, Shima Rashidian, Tibor A. Rauch

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Sepsis poses a significant global health threat, necessitating extensive exploration of indicators tied to its pathological mechanisms and multi-organ dysfunction. While murine studies have shed light on sepsis, the intricate cellular and molecular landscape in human sepsis remains enigmatic. Exploring the influence of activated monocyte-derived exosomes in sepsis sheds light on a promising pathway for understanding the intricate cellular and molecular mechanisms involved in this condition in humans. In sepsis, exosome-borne mRNA and miRNA orchestrate immune response gene expression in recipient cells. Yet, the specifics of exosome-mediated cell-to-cell communication, especially how mRNA cargoes modulate gene expression in recipient cells, remain poorly understood. This study aims to elucidate the precise molecular pathways through which exosomal mRNA cargo, particularly MAFB, contributes to the developing sepsis-induced molecular aberrations in liver tissues, employing rigorously defined cell culture conditions. THP-1 cells were treated with LPS to induce changes in exosomal RNA profiles. Exosomes were isolated and characterized using microscopy and mass spectrometry. RNA was extracted from exosomes and sequenced. The most abundant exosomal mRNAs were subjected to GO analysis for functional annotation analysis and KEGG database analysis to identify the involved enriched pathways. PCR (Polymerase Chain Reaction), RNA sequencing, and Western blotting were involved to analyze changes in gene expression, protein levels, and signaling pathways within the liver cells( HepG2) after exposure to exosomal MAFB. This study pinpoints exosomal MAFB as a potential key regulator linked to liver cell damage during sepsis, along with associated genes (miR155HG, H3F3A, and possibly JARD2) forming a crucial molecular pathway contributing to liver cell injury, Together, these elements indicate a vital molecular pathway that plays a significant role in the emergence of liver cell injury during sepsis.. These findings suggest the importance of further research on these components for potential therapeutic interventions in managing acute liver damage in sepsis.

Keywords: sepsis, exososome, exosomal MAFB, LPS-induced THP-1 cells, RNA profiles, sepsis-triggered liver injury

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Authors: Taekyoon Park, Seokgoo Lee, Sungho Kim, Ung Lee, Jong Min Lee, Chonghun Han

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CO2 capture and storage/sequestration (CCS) is a key technology for addressing the global warming issue. This paper proposes an integrated model for the whole chain of CCS, from a power plant to a reservoir. The integrated model is further utilized to determine optimal operating conditions and study responses to various changes in input variables.

Keywords: CCS, caron dioxide, carbon capture and storage, simulation, optimization

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Authors: Qin Ou, Yanghui Xu, Xintu Wang, Kim Maren Lompe, Gang Liu, Jan Peter Van Der Hoek

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Microplastics (MPs) can undergo the photooxidation process under ultraviolet (UV) exposure, which determines their transformation and fate in environments. The presence of dissolved organic matter (DOM) can interact with MPs and take participate in the photo-degradation of MPs. As an important DOM component, dissolved black carbon (DBC), widely distributed in aquatic environments, can accelerate or inhibit the sunlight-driven photo-transformation of environmental pollutants. However, the role and underlying mechanism of DBC in the photooxidation of MPs are not clear. Herein, the DBC (< 0.45 µm) was extracted from wood biochar and fractionated by molecular weight (i.e., <3 KDa, 3 KDa−30 KDa, 30 KDa−0.45 µm). The effects of DBC chemical composition (i.e., molecular weight and chemical structure) in DBC-mediated photo-transformation of polystyrene (PS) MPs were investigated. The results showed that DBC initially inhibited the photo-degradation of MPs due to light shielding. Under UV exposure for 6−24 h, the presence of 5 mg/L DBC decreased the carbonyl index of MPs compared to the control. This inhibitory effect of DBC was found to decrease with increasing irradiation time. Notably, DBC initially decreased but then increased the hydroxyl index with aging time, suggesting that the role of DBC may shift from inhibition to acceleration. In terms of the different DBC fractions, the results showed that the smallest fraction of DBC (<3 KDa) significantly accelerated the photooxidation of PS MPs since it acted as reactive oxygen species (ROS) generators, especially in promoting the production of ¹O₂ and ³DBC* and •OH. With the increase in molecular weight, the acceleration effect of DBC on the degradation of MPs was decreased due to the increase of light shielding and possible decrease of photosensitization ability. This study thoroughly investigated the critical role of DBC chemical composition in the photooxidation process, which helps to assess the duration of aging and transformation of MPs during long-term weathering in natural waters.

Keywords: microplastics, photo-degradation, dissolved black carbon, molecular weight, photosensitization

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Authors: Milad Kaboli

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A new CMOS low voltage current-mode four-quadrant analog multiplier based on the squarer circuit with voltage output is presented. The proposed circuit is composed of a pair of current subtractors, a pair differential-input V-I converters and a pair of voltage squarers. The circuit was simulated using HSPICE simulator in standard 0.18 μm CMOS level 49 MOSIS (BSIM3 V3.2 SPICE-based). Simulation results show the performance of the proposed circuit and experimental results are given to confirm the operation. This topology of multiplier results in a high-frequency capability with low power consumption. The multiplier operates for a power supply ±1.2V. The simulation results of analog multiplier demonstrate a THD of 0.65% in 10MHz, a −3dB bandwidth of 1.39GHz, and a maximum power consumption of 7.1mW.

Keywords: analog processing circuit, WTA, LTA, low voltage

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Authors: Abhishikta Ghosh Roy

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Breast cancer is the most common malignancy among women globally, including India. Human breast cancer results from the genetic and environmental interaction. The present study attempts to understand the molecular heterogeneity of BRCA1 and BRCA2 genes, as well as to understand the association of various lifestyle and reproductive variables for the Breast Cancer risk. The study was conducted amongst 110 patients and 128 controls with total DNA sequencing of flanking and coding regions of BRCA1 BRCA2 genes that revealed ten Single Nucleotide Polymorphisms (SNPs) (6 novels). The controls selected for the study were age, sex and ethnic group matched. After written and informed consent biological samples were collected from the subjects. After detailed molecular analysis, significant (p < 0.005) molecular heterogeneity is revealed in terms of SNPs in BRCA1 (4 Exonic & 1 Intronic) and BRCA2 (2exonic and 3 Intronic) genes. The augmentation study investigated significant (p < 0.05) association with positive family history, early age at menarche, irregular menstrual periods, menopause, prolong contraceptive use, nulliparity, history of abortions, consumption of alcohol and smoking for breast cancer risk. To the best of authors knowledge, this study is the first of its kind, envisaged that the identification of the SNPs and modification of the lifestyle factors might aid to minimize the risk among the Bengalee Hindu females.

Keywords: breast cancer, BRCA, lifestyle, India

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Authors: Jian-Li Shao

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Using Molecular Dynamic (MD) simulations, we simulated the microjet from the metal surface under decaying shock loading. The microjetting processes under release melting conditions are presented in detail, and some properties on the microjet mass and velocity are revealed. The phased increase of microjet mass with shock pressure is found. For all cases, the ratio of the maximal jetting velocity to the surface velocity approximately keeps a constant for liquid state. In addition, the temperature of the microjet can be always above the melting point. When introducing slow decaying profiles, the microjet mass begins to increase with the decay rate, which is dominated by the deformation of the bubble during pull-back. When the decay rate becomes fast enough, the microspall occurs as expected, meanwhile, the microjet appears to reduce because of the shock energy reduction.

Keywords: microjetting, shock, metal, molecular dynamics

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Authors: Sina Saadati, Mohammadreza Razzazi

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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

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

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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

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Authors: Abdela Bulbula

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Background: Marek’s disease virus is a devastating infection, causing high morbidity and mortality in chickens in Ethiopia. Methods: The current study was conducted from March to November, 2021 with the general objective of performing antemortem and postmortem, isolation, and molecular detection of Marek’s disease virus from outbreak cases in southwestern Ethiopia. Accordingly, based on outbreak information reported from the study sites namely, Bedelle, Yayo, and Bonga towns in southwestern Ethiopia, 50 sick chickens were sampled. The backyard and intensive farming systems of chickens were included in the sampling and priorities were given for chickens that showed clinical signs that are characteristics of Marek’s disease. Results: By clinical examinations, paralysis of legs and wings, gray eye, loss of weight, difficulty in breathing, and depression were recorded on all chickens sampled for this study and death of diseased chickens was observed. In addition, enlargement of the spleen and gross lesions of the liver and heart were recorded during postmortem examination. The death of infected chickens was observed in both vaccinated and non-vaccinated flocks. Out of 50 pooled feather follicle samples, Marek’s disease virus was isolated from 14/50 (28%) by cell culture method and out of six tissue samples, the virus was isolated from 5/6(83.30%). By Real time polymerization chain reaction technique, which was targeted to detect the Meq gene, Marek’s disease virus was detected from 18/50 feather follicles which accounts for 36% of sampled chickens. Conclusion: In general, the current study showed that the circulating Marek’s disease virus in southwestern Ethiopia was caused by the oncogenic Gallid herpesvirus-2 (Serotype-1). Further research on molecular characterization of revolving virus in current and other regions is recommended for effective control of the disease through vaccination.

Keywords: Ethioi, Marek's disease, isolation, molecular

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Authors: Xiaodong Gao, Pingchuan Dong, Qichao Gao

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There has been lots of published work focused on asphaltene deposited on the smooth pipe under steady conditions, while particle deposition on the blockage wellbores under transient conditions has not been well elucidated. This work attempts to predict the deposition rate of asphaltene particles in blockage tube through CFD simulation. The Euler-Lagrange equation has been applied during the flow of crude oil and asphaltene particles. The net gravitational force, virtual mass, pressure gradient, saffman lift, and drag forces are incorporated in the simulations process. Validation of CFD simulation results is compared to the benchmark experiments from the previous literature. Furthermore, the effect of blockage location, blockage length, and blockage thickness on deposition rate are also analyzed. The simulation results indicate that the maximum deposition rate of asphaltene occurs in the blocked tube section, and the greater the deposition thickness, the greater the deposition rate. Moreover, the deposition amount and maximum deposition rate along the length of the tube have the same trend. Results of this study are in the ability to better understand the deposition of asphaltene particles in production and help achieve to deal with the asphaltene challenges.

Keywords: asphaltene deposition rate, blockage length, blockage thickness, blockage diameter, transient condition

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Authors: M. Laissaoui

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The present work has for objective the simulation of a hybrid solar combined cycle power plant, compared with combined cycle conventional (gas turbine and steam turbine), this type of power plants disposed an solar tour (heliostat field and volumetric receiver) insurant a part of the thermal energy necessary for the functioning of the gas turbine. This solar energy serves to feed with heat the combustion air of the gas turbine when he out of the compressor and the front entered the combustion chamber. The simulation of even central and made for three zones deferential to know the zone of Hassi R' mel, Bechare, and the zone of Messaad wilaya of El djelfa. The radiometric and meteorological data arise directly from the software meteonorme 7. The simulation of the energy performances is made by the software TRNSYS 16.1.

Keywords: concentrating solar power, heliostat, thermal, Algeria

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Authors: M. Iommi, G. Losco

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Current building sector is focused on reduction of energy requirements, on renewable energy generation and on regeneration of existing urban areas. These targets need to be solved with a systemic approach, considering several aspects simultaneously such as climate conditions, lighting conditions, solar radiation, PV potential, etc. The solar access analysis is an already known method to analyze the solar potentials, but in current years, simulation tools have provided more effective opportunities to perform this type of analysis, in particular in the early design stage. Nowadays, the study of the solar access is related to the easiness of the use of simulation tools, in rapid and easy way, during the design process. This study presents a comparison of three simulation tools, from the point of view of the user, with the aim to highlight differences in the easy-to-use of these tools. Using a real urban context as case study, three tools; Ecotect, Townscope and Heliodon, are tested, performing models and simulations and examining the capabilities and output results of solar access analysis. The evaluation of the ease-to-use of these tools is based on some detected parameters and features, such as the types of simulation, requirements of input data, types of results, etc. As a result, a framework is provided in which features and capabilities of each tool are shown. This framework shows the differences among these tools about functions, features and capabilities. The aim of this study is to support users and to improve the integration of simulation tools for solar access with the design process.

Keywords: energy building design tools, solar access analysis, solar potential, urban planning

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Authors: Christina Eleftheria Tzeliou, Demeter Tzeli

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Introduction: Molecular Logic Gates (MLGs) are considered molecular machines that can perform complex work, such as solving logic operations. Molecular switches, which are molecules that can experience chemical changes are examples of successful types of MLGs. Recently, a simple MLG that can perform basic and complex logic operations was experimentally developed by Quintana-Romero and Ariza-Castolo. They selected the hemi-indigo structure, as its interaction with visible light makes it an excellent candidate for the design of molecular switches. It undergoes Z and E isomerism where the axis of the molecular switch is a double bond. Methodology: In this study, the photophysical properties of pseudo-hemi-indigo derivatives are examined, i.e., derivatives of molecule 1 with anthracene, naphthalene, phenanthrene, pyrene, and pyrrole. In conjunction with some trials that were conducted, the level of theory mentioned subsequently was opted for. The structures under study were optimized in both cis and trans conformations at the PBE0/6-31G(d,p) level of theory. The absorption spectra of the structures were calculated at the PBE0/DEF2TZVP level of theory. In all cases, the absorption spectra of the studied systems were calculated including up to 50 singlet- and triplet-spin excited electronic states. Transition states (cis → cis, cis → trans, and trans → trans) were obtained for the molecules in cases where it was possible, as well as the corresponding absorption spectra. For this purpose, the PBE0/6-31G(d,p) level of theory was used for the optimization of the transition states and the PBE0/DEF2TZVP methodology was employed for the respective absorption spectra. Emission spectra were obtained for the first singlet state of each molecule in cis both and trans conformations in the PBE0/DEF2TZVP level of theory as well. All studies were performed in chloroform solvent that was added as a dielectric constant and the polarizable continuum model was also employed. Findings: Specifically, shifts of up to 30 nm are observed, while the transition state is shifted up to about 150 nm in the cis-cis isomerization. The electron density distribution is also examined, where charge transfer (CT) and electron transfer (ET) phenomena are observed regarding the three excitations of interest, i.e., H-1 → L, H → L and H → L+1. Using protonation as input, selected molecules act as MLG. Conclusion: The theoretical data so far indicate that both the cis-trans isomerization, and cis-cis and trans-trans conformer isomerization affect the UV-visible absorption and emission spectra. The computational data obtained are in agreement with available experimental data, which have predicted that the pyrrole derivative is a MLG at 445 nm and 400 nm using protonation as an input, while the anthracene derivative is a MLG that operates at 445 nm using protonation as an input. Finally, it was found that selected molecules are candidates as MLG using protonation and light as inputs. The results of this study will be submitted for publication.

Keywords: absorption spectra, DFT calculations, isomerization, molecular logic gates

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Authors: Yansong Zhang, Xueyuan Li, Junjie Zhou, Xufeng Yin, Shihua Yuan, Shuxian Liu

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Aiming at the verification of control algorithms for skid-steering vehicles, a vehicle simulation model of 6×6 electric skid-steering unmanned vehicle was established based on Trucksim and Simulink. The original transmission and steering mechanism of Trucksim are removed, and the electric skid-steering model and a closed-loop controller for the vehicle speed and yaw rate are built in Simulink. The simulation results are compared with the ones got by theoretical formulas. The results show that the predicted tire mechanics and vehicle kinematics of Trucksim-Simulink simulation model are closed to the theoretical results. Therefore, it can be used as an effective approach to study the dynamic performance and control algorithm of skid-steering vehicle. In this paper, a method of motion control based on feed forward control is also designed. The simulation results show that the feed forward control strategy can make the vehicle follow the target yaw rate more quickly and accurately, which makes the vehicle have more maneuverability.

Keywords: skid-steering, Trucksim-Simulink, feedforward control, dynamics

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Authors: Iva Dvornik, Sandro Božić, Žana Božić Brkić

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System-dynamic simulating modelling is one of the most appropriate and successful scientific methods of the complex, non-linear, natural, technical and organizational systems. In the recent practice its methodology proved to be efficient in solving the problems of control, behavior, sensitivity and flexibility of the system dynamics behavior having a high degree of complexity, all these by computing simulation i.e. “under laboratory conditions” what means without any danger for observed realities. This essay deals with the research of the gas turbine dynamic process as well as the operating pump units and transformation of gas energy into hydraulic energy has been simulated. In addition, system mathematical model has been also researched (gas turbine- centrifugal pumps – pipeline pressure system – storage vessel).

Keywords: system dynamics, modelling, centrifugal pump, turbine, gases, continuous and discrete simulation, heuristic optimisation

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Authors: Hariti Rafika, Fekih Malika, Saighi Mohamed

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Heat transfer by natural convection in storage tanks for LNG is extremely related to heat gains through the walls with thermal insulation is not perfectly efficient. In this paper, we present the study of natural convection in the unsteady regime for natural gas in aware phase using the fluent software. The gas is just on the surface of the liquid phase. The CFD numerical method used to solve the system of equations is based on the finite volume method. This numerical simulation allowed us to determine the temperature profiles, the stream function, the velocity vectors and the variation of the heat flux density in the vapor phase in the LNG storage tank volume. The results obtained for a general configuration, by numerical simulation were compared to those found in the literature.

Keywords: numerical simulation, natural convection, heat gains, storage tank, liquefied natural gas

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Authors: Deepa, Yashbir Singh, Shi Yi Wu, Michael Friebe, Joao Manuel R. S. Tavares, Hu Wei-Chih

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Cardiovascular disease can be detected by measuring the regional and global wall motion of the left ventricle (LV) of the heart; In this study, we designed a dynamic simulation tool using Computed Tomography (CT) images to assess the difference between actual and simulated left ventricular functions. Thirteen healthy subjects were involved in the study with actual and simulated left ventricular functions. In this research, we found the high correlation between actual left ventricular wall motion and simulated left ventricular wall motion. Our results confirm that our simulation tool is feasible for simulating left ventricular motion.

Keywords: cardiac imaging, left-ventricular remodeling, cardiac wall motion, myocardial functions

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Authors: Junie B. Billones, Maria Constancia O. Carrillo, Voltaire G. Organo, Stephani Joy Y. Macalino, Inno A. Emnacen, Jamie Bernadette A. Sy

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The drug discovery and development process is generally known to be a very lengthy and labor-intensive process. Therefore, in order to be able to deliver prompt and effective responses to cure certain diseases, there is an urgent need to reduce the time and resources needed to design, develop, and optimize potential drugs. Computer-aided drug design (CADD) is able to alleviate this issue by applying computational power in order to streamline the whole drug discovery process, starting from target identification to lead optimization. This drug design approach can be predominantly applied to diseases that cause major public health concerns, such as tuberculosis. Hitherto, there has been no concrete cure for this disease, especially with the continuing emergence of drug resistant strains. In this study, CADD is employed for tuberculosis by first identifying a key enzyme in the mycobacterium’s metabolic pathway that would make a good drug target. One such potential target is the lipoate protein ligase B enzyme (LipB), which is a key enzyme in the M. tuberculosis metabolic pathway involved in the biosynthesis of the lipoic acid cofactor. Its expression is considerably up-regulated in patients with multi-drug resistant tuberculosis (MDR-TB) and it has no known back-up mechanism that can take over its function when inhibited, making it an extremely attractive target. Using cutting-edge computational methods, compounds from AnalytiCon Discovery Natural Derivatives database were screened and docked against the LipB enzyme in order to rank them based on their binding affinities. Compounds which have better binding affinities than LipB’s known inhibitor, decanoic acid, were subjected to in silico toxicity evaluation using the ADMET and TOPKAT protocols. Out of the 31,692 compounds in the database, 112 of these showed better binding energies than decanoic acid. Furthermore, 12 out of the 112 compounds showed highly promising ADMET and TOPKAT properties. Future studies involving in vitro or in vivo bioassays may be done to further confirm the therapeutic efficacy of these 12 compounds, which eventually may then lead to a novel class of anti-tuberculosis drugs.

Keywords: pharmacophore, molecular docking, lipoate protein ligase B (LipB), ADMET, TOPKAT

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Authors: Ziyu Diao, Yanyan Zhang, Zhentao Liu, Ruidong Yan

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The update frequency of wear profile in main bearing wear prognosis of internal combustion engine plays an important role in the calculation efficiency and accuracy. In order to investigate the appropriate cycle index of the simplified working condition of wear simulation, the main bearing-crankshaft journal friction pair of a diesel engine in service was studied in this paper. The method of multi-body dynamics simulation was used, and the wear prognosis model of the main bearing was established. Several groups of cycle indexes were set up for the wear calculation, and the maximum wear depth and wear profile were compared and analyzed. The results showed that when the cycle index reaches 3, the maximum deviation rate of the maximum wear depth is about 2.8%, and the maximum deviation rate comes to 1.6% when the cycle index reaches 5. This study provides guidance and suggestions for the optimization of wear prognosis by selecting appropriate value of cycle index according to the requirement of calculation cost and accuracy of the simulation work.

Keywords: cycle index, deviation rate, wear calculation, wear profile

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Authors: Manasa Kalla, Narasimha Raju Chebrolu, Ashok Chatterjee

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We have studied the quantum transport properties of a single molecular transistor in the presence of an external magnetic field using the Keldysh Green function technique. We also used the Anderson-Holstein-Caldeira-Leggett Model to describe the single molecular transistor that consists of a molecular quantum dot (QD) coupled to two metallic leads and placed on a substrate that acts as a heat bath. The phonons are eliminated by the Lang-Firsov transformation and the effective Hamiltonian is used to study the effect of an external magnetic field on the spectral density function, Tunneling Current, Differential Conductance and Spin polarization. A peak in the spectral function corresponds to a possible excitation. In the presence of a magnetic field, the spin-up and spin-down states are degenerate and this degeneracy is lifted by the magnetic field leading to the splitting of the central peak of the spectral function. The tunneling current decreases with increasing magnetic field. We have observed that even the differential conductance peak in the zero magnetic field curve is split in the presence electron-phonon interaction. As the magnetic field is increased, each peak splits into two peaks. And each peak indicates the existence of an energy level. Thus the number of energy levels for transport in the bias window increases with the magnetic field. In the presence of the electron-phonon interaction, Differential Conductance in general gets reduced and decreases faster with the magnetic field. As magnetic field strength increases, the spin polarization of the current is increasing. Our results show that a strongly interacting QD coupled to metallic leads in the presence of external magnetic field parallel to the plane of QD acts as a spin filter at zero temperature.

Keywords: Anderson-Holstein model, Caldeira-Leggett model, spin-polarization, quantum dots

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Authors: Tomáš Vyčítal

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In a simulation model of a railway system it is important, besides other crucial algorithms, to have correct behaviour of train overtaking in stochastic conditions. This problem is being addressed in many simulation tools focused on railway traffic, however these are not very human-realistic. The goal of this paper is to create a more human-realistic overtaking decision support system for the use in railway traffic simulations. A fuzzy system has been chosen for this task as fuzzy systems are well-suited for human-like decision making. The fuzzy system designed takes into account timetables, train positions, delays and buffer times as inputs and provides an instruction to overtake or not overtake.

Keywords: decision-making support, fuzzy systems, simulation, railway, transport

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Authors: Marianna Maiaru, Gregory M. Odegard

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During the processing of high-performance thermoset polymer matrix composites, chemical reactions occur during elevated pressure and temperature cycles, causing the constituent monomers to crosslink and form a molecular network that gradually can sustain stress. As the crosslinking process progresses, the material naturally experiences a gradual shrinkage due to the increase in covalent bonds in the network. Once the cured composite completes the cure cycle and is brought to room temperature, the thermal expansion mismatch of the fibers and matrix cause additional residual stresses to form. These compounded residual stresses can compromise the reliability of the composite material and affect the composite strength. Composite process modeling is greatly complicated by the multiscale nature of the composite architecture. At the molecular level, the degree of cure controls the local shrinkage and thermal-mechanical properties of the thermoset. At the microscopic level, the local fiber architecture and packing affect the magnitudes and locations of residual stress concentrations. At the macroscopic level, the layup sequence controls the nature of crack initiation and propagation due to residual stresses. The goal of this research is use molecular dynamics (MD) and finite element analysis (FEA) to predict the residual stresses in composite laminates and the corresponding effect on composite failure. MD is used to predict the polymer shrinkage and thermomechanical properties as a function of degree of cure. This information is used as input into FEA to predict the residual stresses on the microscopic level resulting from the complete cure process. Virtual testing is subsequently conducted to predict strength allowables. Experimental characterization is used to validate the modeling.

Keywords: molecular dynamics, finite element analysis, processing modeling, multiscale modeling

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Authors: Naveed Ahmad, Farooq Ahmad, Abdul Aal

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The effect of iron contents on the rheological behavior of sPP/iron composites in the melt phase was investigated using a series of syndiotactic polypropylene/iron (sPP/iron) composite samples. Using the Advanced Rheometric Expansion System, studies with small amplitude oscillatory shear were conducted (ARES). It was discovered that the plateau modulus rose along with the iron loading. Also it was found that both entanglement molecular weight and packing length decrease with increase in iron loading.. This finding demonstrates how iron content in polymer/iron composites affects chain parameters and dimensions, which in turn affects the entire chain dynamics.

Keywords: plateau modulus, packing lenght, polymer/iron composites, rheology, entanglement molecular weight

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Authors: Gabriela Chmelikova, Ludmila Hurajova, Pavol Bozek

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Current era has brought hand in hand with the vast and fast development of technologies enormous pressure on individuals to keep being well - oriented in their professional fields. Almost all projects in the real world require an interdisciplinary perspective. These days we notice some cases when students face that real requirements for jobs are in contrast to the knowledge and competences they gained at universities. Interlacing labor market and university programs is a big issue these days. Sometimes it seems that higher education only “chases” reality. Simulation-based learning can support students’ touch with real demand on competences and knowledge of job world. The contribution provided a descriptive study of some cases of simulation-based teaching environment in different courses at STU MTF in Trnava and discussed how students and teachers perceive this model of teaching-learning approach. Finally, some recommendations are proposed how to enhance closer relationship between academic world and labor market.

Keywords: interdisciplinary approach, simulation-based learning, students' job readiness, teaching environment in higher education

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Authors: A. Sebti Bouzid, S. Igoud, L. Aoudjit, H. Lebik

Abstract:

Mathematical modeling and numerical simulation have emerged over the past two decades as one of the key tools for design and optimize performances of physical and chemical processes intended to water disinfection. Water photolysis is an efficient and economical technique to reduce bacterial contamination. It exploits the germicidal effect of solar ultraviolet irradiation to inactivate pathogenic microorganisms. The design of photo-reactor operating in continuous disinfection system, required tacking in account the hydrodynamic behavior of water in the reactor. Since the kinetic of disinfection depends on irradiation intensity distribution, coupling the hydrodynamic and solar radiation distribution is of crucial importance. In this work we propose a numerical simulation study for hydrodynamic and solar irradiation distribution in a tubular photo-reactor. We have used the Computational Fluid Dynamic code Fluent under the assumption of three-dimensional incompressible flow in unsteady turbulent regimes. The results of simulation concerned radiation, temperature and velocity fields are discussed and the effect of inclination angle of reactor relative to the horizontal is investigated.

Keywords: solar water disinfection, hydrodynamic modeling, solar irradiation modeling, CFD Fluent

Procedia PDF Downloads 347

Authors: Sayanti Kar, Amitava Ghosh, Pritam Aitch, Gupinath Bhandari

Abstract:

An extensive seasonal analysis of wastewater had been done from outfalls of river Ganga in Howrah, Hooghly, 24 PGS (N) District, West Bengal, India during 2017. The morphological parameters of Bitter gourd (Momordica charantia L.) were estimated under wastewater treatment. An approach to study the activity within the range of low molecular weight peptide 3-0.5 kDa were taken through its extraction and purification by ion exchange resin column, cation, and anion exchanger. HPLC analysis had been done for both in wastewater treated and untreated plants. The antioxidant activity by using DPPH and germination percentage in control and treated plants were also determined in relation to wastewater effect. The inhibition of growth and its parameters were maximum in pre-monsoon in comparing to post-monsoon and monsoon season. The study also helped to explore the effect of wastewater on the peptidome of Bitter gourd (Momordica charantia L.). Some of these low molecular weight peptide(s) (3-0.5 kDa) also inhibited during wastewater treatment. Expression of particular peptide(s) or absence of some peptide(s) in chromatogram indicated the adverse effects on plants which may be the indication of stressful condition. Pre monsoon waste water was found to create more impact than other two.

Keywords: bitter gourd (Momordica charantia l.), low molecular weight peptide, river ganga, waste water

Procedia PDF Downloads 121

Authors: Shiyun Liu

Abstract:

Radiant heating systems work fundamentally differently from air systems by taking advantage of both radiant and convective heat transfer to remove space heating load. There are rare studies on differences of heating systems between all-air system and radiant floor system. This paper uses the method of simulation based on state-space to calculate the indoor temperature and wall temperature of each system and shows how the dynamic heat transfer in rooms conditioned by a radiant system is different from an air system. Then this paper analyses the changes of indoor temperature of these two systems, finding out the differences between all-air heating system and radiant floor heating system to help the designer choose a more suitable heating system.

Keywords: radiant floor, all-air system, thermal comfort, simulation, heating system

Procedia PDF Downloads 160