Search results for: molecular docking and simulation

Authors: Wheyming Tina Song, Chi-Hao Hong

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In this study, we investigate the effect of a new boarding policy - short stay, on the overcrowding efficiency in emergency department (ED). The decision variables are no. of short stay beds for least acuity ED patients. The performance measurements used are national emergency department overcrowding score (NEDOCS) and ED retention rate (the percentage that patients stay in ED over than 48 hours in one month). Discrete event simulation (DES) is used as an analysis tool to evaluate the strategy. Also, common random number (CRN) technique is applied to enhance the simulation precision. The DES model was based on a census of 6 months' patients who were treated in the ED of the National Taiwan University Hospital Yunlin Branch. Our results show that the new short-stay boarding significantly impacts both the NEDOCS and ED retention rate when the no. of short stay beds is more than three.

Keywords: emergency department (ED), common random number (CRN), national emergency department overcrowding score (NEDOCS), discrete event simulation (DES)

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Authors: Meryem Imane Babaghayou, Abdelhafidi Asma

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This study deals with the ageing of Blown extruded films of low-density polyethylene (LDPE), used for greenhouse covering. The LDPE have been subjected to climatic ageing in a sub-Saharan facility at Laghouat (Algeria) with direct exposure to sun. The microstructural changes in the films were analyzed by IRFT for different states of ageing. The mechanical characterization was performed on a uniaxial tensile apparatus. The mechanical properties such as Young's modulus, strain at break, and stress at break have been followed for different states of exposure time (0 to 6 months). The Climatic ageing of LDPE films shows the effect of ageing on the microstructural Plan which leads to: i) To an oxidation of the molecular chains. ii) To the formation of cross-linkings and breaking chains, which both of them are responsible for the mechanical behavior’s modifications of the material. Cross-links are in favor of strengthening of the mechanical properties at break (the increase of σr and εr). In other side, the chains breaking leads to a decrease of these properties. The increase in the Young's modulus also seems to be related to those structural changes since the cross-links increase the average molecular weight. Branchings and tangles are favorable pairs for the ductile nature of the material. And in other side, the chains breaking reduces the average molecular weight and therefore promotes the stiffening (following to morphological changes) so the material becomes fragile. The post-mortem analysis of the samples shows that the mechanical stress has an effect on the molecular structure of the material. Although if quantitatively the concentrations of different chemical species exchanges, from a quantitative point of view only the unsaturations raises the polemics of a possible microstructural modification induced by mechanical stress applied during the tensile test. Also, we recommend a more rigorous analysis with other means of investigation.

Keywords: low-density polyethylene, ageing, mechanical properties, IRTF

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Authors: Fakhrosadat Sajjadian

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The majority of deaths in cancer patients are caused by distant metastasis. Breast cancer shows a unique spread pattern, often affecting bone, liver, lung, and brain. Breast cancer can be categorized into various subtypes according to gene expression patterns, and these subtypes exhibit specific preferences for organs where metastasis occurs. Breast tumors with luminal characteristics have a preference for spreading to the bone, whereas basal-like breast cancer (BLBC) shows a tendency to metastasize to the lungs. Still, the mechanisms behind this particular pattern of metastasis in organs have yet to be fully understood. In this evaluation, we will outline the latest progress in molecular signaling pathways and treatment methods for breast cancer lung metastasis.

Keywords: lung cancer, liver cancer, diagnosis, BLBC, metastasis

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Authors: Sumit Kumar, Sunil Kumar, Chandan Deep Singh

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This paper presents modeling and simulation of flexible robot in an underwater environment. The underwater environment completely contrasts with ground or space environment. The robot in an underwater situation is subjected to various dynamic forces like buoyancy forces, hydrostatic and hydrodynamic forces. The underwater robot is modeled as Rayleigh beam. The developed model further allows estimating the deflection of tip in two directions. The complete dynamics of the underwater robot is analyzed, which is the main focus of this investigation. The control of robot trajectory is not discussed in this paper. Simulation is performed using Symbol Shakti software.

Keywords: bond graph modeling, dynamics. modeling, rayleigh beam, underwater robot

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Authors: Shield B. Lin, Sameer Abdali

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Computer simulations were performed using MATLAB/Simulink for a vibration isolation system for astronaut’s exercise platform. Simulation parameters initially were based on an on-going experiment in a laboratory at NASA Johnson Space Center. The authors expanded later simulations to include other parameters. A discrete proportional-integral-derivative controller with a low-pass filter commanding a linear actuator served as the active control unit to push and pull a counterweight in balancing the disturbance forces. A spring-damper device is used as an optional passive control unit. Simulation results indicated such design could achieve near complete vibration isolation with small displacements of the exercise platform.

Keywords: control, counterweight, isolation, vibration

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Authors: Amit Kumar, Jaikumar V, Pradeep AG, Shivakumar Bhavi

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Reducing sloshing is one of the major challenges in industries where transporting of liquid involved. The present study investigates the sloshing effect for different liquid levels 25%, 50%, and 75% of the tank capacity. CFD simulation for three different liquid levels has been carried out using a time-based multiphase Volume of fluid (VOF) scheme. Baffles were introduced to examine the sloshing effect inside the tank. Results were compared against the baseline case to assess the effectiveness of baffles. Maximum liquid height over the period of the simulation was considered as the parameter for measuring the sloshing effect inside the tank. It was found that the addition of baffles reduced the sloshing effect inside the tank as compared to the baseline model.

Keywords: sloshing, CFD, VOF, baffles

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Authors: Ho Yuan-Hong, Huang Chiung-Ju

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This study conducts simulation analyses to find the optimal debt ceiling of Taiwan, while factoring in welfare maximization under a dynamic stochastic general equilibrium framework. The simulation is based on Taiwan's 2001 to 2011 economic data and shows that welfare is maximized at a "debt"⁄"GDP" ratio of 0.2, increases in the "debt"⁄"GDP " ratio leads to increases in both tax and interest rates and decreases in the consumption ratio and working hours. The study results indicate that the optimal debt ceiling of Taiwan is 20% of GDP, where if the "debt"⁄"GDP" ratio is greater than 40%, the welfare will be negative and result in welfare loss.

Keywords: debt sustainability, optimal debt ceiling, dynamic stochastic general equilibrium, welfare maximization

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Authors: Yushinta Fujaya, Andi Ivo Asphama, Andi Parenrengi, Andi Tenriulo

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Blue Swimming crab (Portunus pelagicus) is an important commercial species throughout the subtropical waters and as such constitutes part of the fisheries resources. Data are lacking on the morphological variations of selected fast-growing crabs reared in a pond. This study aimed to analyze the morphological and molecular character of a selected fast-growing crab reared in ponds in South of Sulawesi. The crab seeds were obtained from local fish-trap and hatchery. A study on the growth was carried out in the population of crabs. The dimensions analyzed were carapace width (CW) measured after 3 months of grow out. Morphological character states were examined based on the pattern of spots on the carapace. Molecular analysis was performed using RAPD (Random Amplified Polymorphic DNA). Genetic distance was analysed using TFPGA (Tools for Population Genetic Analyses) version 1.3. The results showed that there were variations in the growth of crabs. These crabs clustered morphologically into three quite distinct groups. The crab with white spots irregularly spread over its carapace was the largest size while the crab with large white spots scattered over the carapace was the smaller size (3%). The crab with small white spots scattered over the carapace was the smallest size found in this study. Molecular analysis showed that there are morphologically and genetically different between groups of crabs. Genetic distances among crabs ranged from 0.1527 to 0.5856. Thus, this study provides information the use of white spots pattern over carapace as indicators to identify the type of blue swimming crabs.

Keywords: crab, portunus pelagicus, morphology, RAPD, Carapace

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Authors: Khaled A. Madi, Rema A. Mousbahi, Mostafa B. Abuitbel, Abdualhakim O. Nagi

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Antenna perhaps is the most important part of any communication system, it determines the overall efficiency and the direction of radiation of the system. Antennas vary in shape and size on a very wide range. For fast moving vehicles, the antenna should offer as litter aerodynamic resistance as possible. Slot antenna is best suited for this purpose. It offers very little aerodynamic resistance, compact, easy to feed and fabricate. This work presented in this paper deals with the investigation of a half wave slot antenna. The antenna has been studied, analyzed, designed, simulated, fabrication, and tested at the X-band. The field of antenna study is an extremely vast one, and to grasp the fundamentals, two pronged approaches have been used, and the focus was on the fabrication and testing of a slot waveguide directional antenna. Focuses on the design and simulation of slot antennas with an emphasis on optimization of a 9.1 GHz a rectangular waveguide have been used to feed slot antenna. A microwave fed slot antenna used in the communication lab was also simulated. The results have been presented and compared with the expected values, where a good agreement was achieved between the simulation and experimental results.

Keywords: microwave, slot antenna, simulation, fabrication

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Authors: Zilin Zhang

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Agent-based simulation has become a popular method of exploring the behavior of all kinds of urban systems. The city clearly is viewed as such a system. Many urban evolution processes, such as the development or the transaction of a piece of land, can be modeled with a set of rules. Such modeling approaches can be used to gain insight into urban-development and land market transactions in the real world. Our work contributes to such type of research by modeling the transactions of lands in a city and its surrounding suburbs. By replicating the demand and supply needs in the land market, we are able to demonstrate the different transaction patterns in three types of residential areas - downtown, city-suburban, and further suburban areas. In addition, we are also able to compare the vital roles of different activation conditions play in generating the various transaction patterns of the land market at the macro level. We use this simulation to loosely test our hypotheses about the nature of activation regimes by the replication of the Zi traders’ model. In the end, we hope our analytical results can be useful for city planners and policymakers to develop rational city plans and policies for shaping sustainable urban development.

Keywords: simulation, agent-based modeling, housing market, city

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Authors: Hadj Miloua, Abbes Azzi

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The objective of the present paper is to understand, predict and modeled the fire behavior in confined and open area in different conditions and diverse fuels such as liquid pool fire and the vegetative materials. The distinctive problems are a ventilated road tunnel used for urban transport, by the characterization installations of ventilation and his influence in the mode of smoke dispersion and the flame shape. A general investigation is relatively traditional, based on the modeling and simulation the scenario of the pool fire interacted with wind ventilation by the use of numerical software fire dynamic simulator FDS ver.5 to simulate the fire in ventilated tunnel. The second simulation by WFDS.5 is Wildland fire which is always occurs in forest and rangeland fire environments and will thus have an impact on people, property and resources.

Keywords: fire, road tunnel, simulation, vegetation, wildland

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Authors: Mijoh A. Gbededo, Kapila Liyanage, Ilias Oraifige

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Decision making for sustainable manufacturing design and management requires critical considerations due to the complexity and partly conflicting issues of economic, social and environmental factors. Although there are tools capable of assessing the combination of one or two of the sustainability factors, the frameworks have not adequately integrated all the three factors. Case study and review of existing simulation applications also shows the approach lacks integration of the sustainability factors. In this paper we discussed the development of a simulation based framework for support of a holistic assessment of sustainable manufacturing design and management. To achieve this, a strategic approach is introduced to investigate the strengths and weaknesses of the existing decision supporting tools. Investigation reveals that Discrete Event Simulation (DES) can serve as a rock base for other Life Cycle Analysis frameworks. Simio-DES application optimizes systems for both economic and competitive advantage, Granta CES EduPack and SimaPro collate data for Material Flow Analysis and environmental Life Cycle Assessment, while social and stakeholders’ analysis is supported by Analytical Hierarchy Process, a Multi-Criteria Decision Analysis method. Such a common and integrated framework creates a platform for companies to build a computer simulation model of a real system and assess the impact of alternative solutions before implementing a chosen solution.

Keywords: discrete event simulation, life cycle sustainability analysis, manufacturing, sustainability

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Authors: Salam Alzubaidi, G. Fantoni, F. Failli, M. Frosolini

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The dynamic facility layout problem is a really critical issue in the competitive industrial market; thus, solving this problem requires robust design and effective simulation systems. The sustainable simulation requires inputting reliable and accurate data into the system. So this paper describes an automated system integrated into the real environment to measure the duration of the material handling operations, collect the data in real-time, and determine the variances between the actual and estimated time schedule of the operations in order to update the simulation software and redesign the facility layout periodically. The automated method- time measurement system collects the real data through using Radio Frequency-Identification (RFID) and Internet of Things (IoT) technologies. Hence, attaching RFID- antenna reader and RFID tags enables the system to identify the location of the objects and gathering the time data. The real duration gathered will be manipulated by calculating the moving average duration of the material handling operations, choosing the shortest material handling path, and then updating the simulation software to redesign the facility layout accommodating with the shortest/real operation schedule. The periodic simulation in real-time is more sustainable and reliable than the simulation system relying on an analysis of historical data. The case study of this methodology is in cooperation with a workshop team for producing mechanical parts. Although there are some technical limitations, this methodology is promising, and it can be significantly useful in the redesigning of the manufacturing layout.

Keywords: dynamic facility layout problem, internet of things, method time measurement, radio frequency identification, simulation

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Authors: Elmira Ghanbari, Jan Van Esch, Stephen J. Picken, Sahil Aggarwal

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Low-molecular-weight organogelators form gels by self-assembly into the crystalline network which immobilizes the organic solvent. For single bisamide organogelator systems, the effect of the molecular structure on the molecular interaction and their self-assembly behavior has been explored. The spatial arrangement of bisamide molecules in the gel-state is driven by a combination of hydrogen bonding and Van der Waals interactions. The hydrogen-bonding pattern between the amide groups of bisamide molecules is regulated by the number of methylene spacers; the even number of methylene spacers between two amide groups, in even-spaced bisamides, leads to the antiparallel position of amide groups within a molecule. An even-spaced bisamide molecule with antiparallel amide groups can make two pairs of hydrogen bonding with the molecules on the same plane. The odd-spaced bisamide with a parallel directionality of amide groups can form four independent hydrogen bonds with four other bisamide molecules on different planes. The arrangement of bisamide molecules in the crystalline state and the interaction of these molecules depends on the molecular structure, particularly the parity of the spacer length between the amide groups in the bisamide molecule. In this study, the directionality of amide groups has been exploited as a structural characteristic to affect the arrangement of molecules in the crystalline state and produce different binary bisamide gelators with different degrees of crystallinities. Single odd- and even-spaced single bisamides were synthesized and blended to produce binary bisamide organogelators to be characterized in order to understand the effect of the different directionality of amide groups on the molecular interaction in the crystalline state. The pattern of molecular interactions between these blended molecules, mixing or phase separation, has been monitored via differential scanning calorimetry (DSC) and crystallography techniques; X-ray powder diffraction (XRD) and Small-angle X-ray scattering (SAXS). The formation of lamellar structures for odd- and even-spaced bisamide gelators was confirmed by using SAXS and XRD techniques. DSC results have shown that binary bisamide organogelators with different parity of methylene spacers (odd-even binary blends) have a higher tendency for phase separation compared to the binary bisamides with the same parity (odd-odd or even-even binary blends). Phase separation in binary odd-even bisamides was confirmed by the presence of individual (100) reflections of odd and even lamellar structures. The structural characteristic of bisamide organogelators, the parity of spacer length in binary systems, is a promising tool to control the arrangement of molecules and their crystalline structure.

Keywords: binary bisamide organogelators, crystalline structure, phase separation, self-assembly behavior

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Authors: O. Squillace, R. L. Thompson

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Migration of small molecules to, and across the surface of polymer matrices is a little-studied problem with important industrial applications. Tackifiers in adhesives, flavors in foods and binding agents in paints all present situations where the function of a product depends on the ability of small molecules to migrate through a polymer matrix to achieve the desired properties such as softness, dispersion of fillers, and to deliver an effect that is felt (or tasted) on a surface. It’s been shown that the chemical and molecular structure, surface free energies, phase behavior, close environment and compatibility of the system, influence the migrants’ motion. When differences in behavior, such as occurrence of segregation to the surface or not, are observed it is then of crucial importance to identify and get a better understanding of the driving forces involved in the process of molecular migration. In this aim, experience is meant to be allied with theory in order to deliver a validated theoretical and computational toolkit to describe and predict these phenomena. The systems that have been chosen for this study aim to address the effect of polarity mismatch between the migrants and the polymer matrix and that of a second migrant over the first one. As a non-polar resin polymer, polyvinyl acetate is used as the material to which more or less polar migrants (sorbitol, carvone, octanoic acid (OA), triacetin) are to be added. Through contact angle measurement a surface excess is seen for sorbitol (polar) mixed with PVAc as the surface energy is lowered compare to the one of pure PVAc. This effect is increased upon the addition of carvon or triacetin (non-polars). Surface micro-structures are also evidenced by atomic force microscopy (AFM). Ion beam analysis (Nuclear Reaction Analysis), supplemented by neutron reflectometry can accurately characterize the self-organization of surfactants, oligomers, aromatic molecules in polymer films in order to relate the macroscopic behavior to the length scales that are amenable to simulation. The nuclear reaction analysis (NRA) data for deuterated OA 20% shows the evidence of a surface excess which is enhanced after annealing. The addition of 10% triacetin, as a second migrant, results in the formation of an underlying layer enriched in triacetin below the surface excess of OA. The results show that molecules in polarity mismatch with the matrix tend to segregate to the surface, and this is favored by the addition of a second migrant of the same polarity than the matrix. As studies have been restricted to materials that are model supported films under static conditions in a first step, it is also wished to address the more challenging conditions of materials under controlled stress or strain. To achieve this, a simple rig and PDMS cell have been designed to stretch the material to a defined strain and to probe these mechanical effects by ion beam analysis and atomic force microscopy. This will make a significant step towards exploring the influence of extensional strain on surface segregation, flavor release in cross-linked rubbers.

Keywords: polymers, surface segregation, thin films, molecular migration

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Authors: Reini S. Ilmiaty, Muhammad B. Al Amin, Sarino, Muzamil Jariski

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Kedukan River is an artificial river which serves as a Watershed Boang drainage channel in Palembang. The river has upstream and downstream connected to Musi River, that often overflowing and flooding caused by the huge runoff discharge and high tide water level of Musi River. This study aimed to analyze the flood water surface profile on Kedukan River continued with flood inundation simulation to determine flooding prone areas in research area. The analysis starts from the peak runoff discharge calculations using rational method followed by water surface profile analysis using HEC-RAS program controlled by manual calculations using standard stages. The analysis followed by running flood inundation simulation using ArcGIS program that has been integrated with HEC-GeoRAS. Flood inundation simulation on Kedukan River creates inundation characteristic maps with depth, area, and circumference of inundation as the parameters. The inundation maps are very useful in providing an overview of flood prone areas in Kedukan River.

Keywords: flood modelling, HEC-GeoRAS, HEC-RAS, inundation map

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Authors: Mankour Mohamed, Miloudi Mohamed

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A thorough and accurate simulation is necessary for the study of a High Voltage Direct Current (HVDC) link system during various types of disturbances, including internal faults on both converters, either on the rectifier or on the inverter, as well as external faults, such as AC or DC faults on both converter sides inside the DC link party. In this study, we examine how an HVDC inverter responds to three different types of failures, including faults at the inverter valve, system control faults, and single-phase-to-ground AC faults at the sending end of the inverter side. As this phenomenon represents the most frequent problem that may affect inverter valves, particularly those based on thyristor valves (LCC (line-Commutated converter)), it is more precise to explore which circumstance generates and raises the commutation failure on inverter valves. Because of the techniques used to accelerate the simulation, digital real-time simulators are now the most potent tools that provide simulation results. The real-time-lab RT-LAB platform HYPERSIM OP-5600 is used to implement the Simulation in the Loop (SIL) technique, which is used to validate the results. It is demonstrated how to recover from both the internal faults and the AC problem. The simulation findings show how crucial a role the control system plays in fault recovery.

Keywords: hypersim simulator, HVDC systems, mono-polar link, AC faults, misfiring faults

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Authors: Mohanad Al-Behadili, Djamila Ouelhadj

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In this paper, a specific type of vehicle routing problem under stochastic demand (SVRP) is considered. This problem is of great importance because it models for many of the real world vehicle routing applications. This paper used a robust optimisation model to solve the problem along with the novel Simulation-Particle Swarm Optimisation (Sim-PSO) approach. The proposed Sim-PSO approach is based on the hybridization of the Monte Carlo simulation technique with the PSO algorithm. A comparative study between the proposed model and the Sim-PSO approach against other solution methods in the literature has been given in this paper. This comparison including the Analysis of Variance (ANOVA) to show the ability of the model and solution method in solving the complicated SVRP. The experimental results show that the proposed model and Sim-PSO approach has a significant impact on the obtained solution by providing better quality solutions comparing with well-known algorithms in the literature.

Keywords: stochastic vehicle routing problem, robust optimisation model, Monte Carlo simulation, particle swarm optimisation

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Authors: Y. Z. Gad

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Disorders of Sex Development (DSD) are defined as congenital conditions in which development of chromosomal, gonadal or anatomical sex is atypical. The DSD are relatively prevalent in Egypt. In spite of that, the relative rarity of the individual disease types or their molecular pathologies frequently resulted in reporting on single or few cases. This augmented the challenging nature of phenotype-genotype correlation in this disease group and its utilization in the management of such medical emergency. Through critical assessment of the published DSD reports, the current review aims at analyzing the clinical characteristics of the various DSD forms in relation to the underlying molecular pathologies. A systematic literature search was done in Pubmed, using relevant keywords (Egypt versus DSD, genital ambiguity or ambiguous genitalia, the old terms of 'intersex, hermaphroditism and pseudohermaphroditism', and a list of the DSD entities and their related genes). The search yielded 24 reports of molecular data in Egyptian patients presenting with ambiguous genitalia. However, only 21 publications fulfilled the criteria of inclusion of detailed clinical descriptions and definitive molecular diagnoses of individual patients. Curation of the data yielded a total of 53 cases that were ascertained from 40 families. Fifty-one patients present with ambiguous genitalia only while 2 had multiple congenital anomalies. Parental consanguinity was noted in 60% of cases. Sex of rearing at initial presentation was female in 75% and 60% in 46,XY and 46,XX DSD cases, respectively. The external genital phenotype in 2/3 of the 46,XY DSD cases showed moderate undermasculinization [Quigley scores 3 & 4] and 1/3 had severe presentations [scores 5 & 6]. For 46,XX subjects, 1 had severe virilization of the external genitalia while 8 had moderate phenotype. Hormonal data were inconclusive or contradictory to final diagnosis in a forth of cases. Collectively, 31 families [31/40, 77.5%] with 46,XY DSD had molecular defects in the genes, 5 alpha reductase 2 (SRD5A2) [12/31], 17 beta-hydroxysteroid dehydrogenase 3 [8/31], androgen receptor [7/31], Steroidogenic factor 1 [2/31], luteinizing hormone receptor [1/31], and fibroblast growth factor receptor 1 [1/31]. In a multiethnic study, 9 families afflicted with 46,XX DSD due to 11 beta hydroxylase (CYP11B1) deficiency were documented. Two recurrent mutations, G34R and N160D, in SRD5A2 were present, respectively, in 42 and 17% of cases. Similarly, 4 recurrent mutations resulted in 89% of the CYP11B1 presentations. In conclusion, this analysis highlights the importance of autosomal recessive inheritance and inbreeding among DSD presentations, the importance of founder effect in at least 2 disorders, the difficulties in relating the genotype with the indeterminate genital phenotype, the under-reporting of some DSD subtypes, and the notion that the reported mutational profiles among Egyptian DSD cases are relatively different from those reported in other ethnic groups.

Keywords: disorders of sex development, genital ambiguity, mutation, molecular diagnosis, Egypt

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Authors: Junya Kouwa, Shinsuke Matsuno, Chihiro Inoue, Takehiro Himeno, Toshinori Watanabe

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Bi-propellant thrusters use impinging jet atomization to atomize liquid fuel and oxidizer. Atomized propellants are mixed and combusted due to auto-ignitions. Therefore, it is important for a prediction of thruster’s performance to simulate the primary atomization phenomenon; especially, the local mixture ratio can be used as indicator of thrust performance, so it is useful to evaluate it from numerical simulations. In this research, we propose a numerical method for considering bi-liquid and the mixture and install it to CIP-LSM which is a two-phase flow simulation solver with level-set and MARS method as an interfacial tracking method and can predict local mixture ratio distribution downstream from an impingement point. A new parameter, beta, which is defined as the volume fraction of one liquid in the mixed liquid within a cell is introduced and the solver calculates the advection of beta, inflow and outflow flux of beta to a cell. By validating this solver, we conducted a simple experiment and the same simulation by using the solver. From the result, the solver can predict the penetrating length of a liquid jet correctly and it is confirmed that the solver can simulate the mixing of liquids. Then we apply this solver to the numerical simulation of impinging jet atomization. From the result, the inclination angle of fan after the impingement in the bi-liquid condition reasonably agrees with the theoretical value. Also, it is seen that the mixture of liquids can be simulated in this result. Furthermore, simulation results clarify that the injecting condition affects the atomization process and local mixture ratio distribution downstream drastically.

Keywords: bi-propellant thrusters, CIP-LSM, free-surface flow simulation, impinging jet atomization

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Authors: Chunyang Miao, Bingxin Li, Shanglong Ning, Christopher J. B. Ford

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While it is challenging to fabricate electronic devices close to atomic dimensions in conventional top-down lithography, molecular electronics is promising to help maintain the exponential increase in component densities via using molecular building blocks to fabricate electronic components from the bottom up. It offers smaller, faster, and more energy-efficient electronic and photonic systems. A self-assembled monolayer (SAM) of molecules is a layer of molecules that self-assembles on a substrate. They are mechanically flexible, optically transparent, low-cost, and easy to fabricate. A large-area multi-layer structure has been designed and investigated by the team, where a SAM of designed molecules is sandwiched between graphene and gold electrodes. Each molecule can act as a quantum dot, with all molecules conducting in parallel. When a source-drain bias is applied, significant current flows only if a molecular orbital (HOMO or LUMO) lies within the source-drain energy window. If electrons tunnel sequentially on and off the molecule, the charge on the molecule is well-defined and the finite charging energy causes Coulomb blockade of transport until the molecular orbital comes within the energy window. This produces ‘Coulomb diamonds’ in the conductance vs source-drain and gate voltages. For different tunnel barriers at either end of the molecule, it is harder for electrons to tunnel out of the dot than in (or vice versa), resulting in the accumulation of two or more charges and a ‘Coulomb staircase’ in the current vs voltage. This nanostructure exhibits highly reproducible Coulomb-staircase patterns, together with additional oscillations, which are believed to be attributed to molecular vibrations. Molecules are more isolated than semiconductor dots, and so have a discrete phonon spectrum. When tunnelling into or out of a molecule, one or more vibronic states can be excited in the molecule, providing additional transport channels and resulting in additional peaks in the conductance. For useful molecular electronic devices, achieving the optimum orbital alignment of molecules to the Fermi energy in the leads is essential. To explore it, a drop of ionic liquid is employed on top of the graphene to establish an electric field at the graphene, which screens poorly, gating the molecules underneath. Results for various molecules with different alignments of Fermi energy to HOMO have shown highly reproducible Coulomb-diamond patterns, which agree reasonably with DFT calculations. In summary, this large-area SAM molecular junction is a promising candidate for future electronic circuits. (1) The small size (1-10nm) of the molecules and good flexibility of the SAM lead to the scalable assembly of ultra-high densities of functional molecules, with advantages in cost, efficiency, and power dissipation. (2) The contacting technique using graphene enables mass fabrication. (3) Its well-observed Coulomb blockade behaviour, narrow molecular resonances, and well-resolved vibronic states offer good tuneability for various functionalities, such as switches, thermoelectric generators, and memristors, etc.

Keywords: molecular electronics, Coulomb blokade, electron-phonon coupling, self-assembled monolayer

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Authors: Yohanes Chekol Malede

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σ-phase has negative effects on the corrosion responses and the mechanical properties of steels. The growth of σ-phase in the austenite matrix of AISI 347H FG steel was simulated using DICTRA software using CALPHAD method. The simulation work included the influence of both volume diffusion and grain boundary diffusion. The simulation results showed a good agreement with the experimental findings. The simulation results revealed a Cr-depleted and a Ni-enriched σ-phase/austenite interface. Effects of temperature, grain size, and composition of alloying elements on the growth kinetics of σ-phase were assessed. The simulated results were fitted to the JMAK equation and a good correlation was obtained.

Keywords: AISI 347H FG austenitic steel, CALPHAD, sigma phase, microstructure evolution

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Authors: Hyeon-seoung Kim, Sang-mi Park, Sun-ju Han, Leen-seok Kang

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The visualization technology of construction information using 3D and nD modeling can satisfy the visualization needs of each construction project participant. The nD CAD system is a tool that the construction information, such as construction schedule, cost and resource utilization, are simulated by 4D, 5D and 6D object formats based on 3D object. This study developed a methodology and simulation engine for nD CAD system for construction project management. It has improved functions such as built-in schedule generation, cost simulation of changed budget and built-in resource allocation comparing with the current systems. To develop an integrated nD CAD system, this study attempts an integrated method to link 5D and 6D objects based on 4D object.

Keywords: building information modeling, visual simulation, 3D object, nD CAD augmented reality

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Authors: Sao-Jeng Chao, Wen-Cheng Chen, Wei-Humg Lu

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In order to prevent encountering unpredictable factors, geotechnical engineers always conduct numerical analysis for braced excavation design. Simulation work in advance can predict the response of subsequent excavation and thus will be designed to increase the security coefficient of construction. The parameters that are considered include geological conditions, soil properties, soil distributions, loading types, and the analysis and design methods. National Ilan University is located on the LanYang plain, mainly deposited by clayey soil and loose sand, and thus is vulnerable to external influence displacement. National Ilan University experienced a construction of braced excavation with a complete program of monitoring excavation. This study takes advantage of a one-dimensional finite element method RIDO to simulate the excavation process. The predicted results from numerical simulation analysis are compared with the monitored results of construction to explore the differences between them. Numerical simulation analysis of the excavation process can be used to analyze retaining structures for the purpose of understanding the relationship between the displacement and supporting system. The resulting deformation and stress distribution from the braced excavation cab then be understand in advance. The problems can be prevented prior to the construction process, and thus acquire all the affected important factors during design and construction.

Keywords: excavation, numerical simulation, RIDO, retaining structure

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Authors: Sai Hung Cheung, Zhe Shao

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Recent earthquake-induced tsunamis in Padang, 2004 and Tohoku, 2011 brought huge losses of lives and properties. Maintaining vertical evacuation systems is the most crucial strategy to effectively reduce casualty during the tsunami event. Thus, it is of our great interest to quantify the risk to structural dynamic systems due to earthquake-induced tsunamis. Despite continuous advancement in computational simulation of the tsunami and wave-structure interaction modeling, it still remains computationally challenging to evaluate the reliability (or its complement failure probability) of a structural dynamic system when uncertainties related to the system and its modeling are taken into account. The failure of the structure in a tsunami-wave-structural system is defined as any response quantities of the system exceeding specified thresholds during the time when the structure is subjected to dynamic wave impact due to earthquake-induced tsunamis. In this paper, an approach based on a novel integration of the Subset Simulation algorithm and a recently proposed moving least squares response surface approach for stochastic sampling is proposed. The effectiveness of the proposed approach is discussed by comparing its results with those obtained from the Subset Simulation algorithm without using the response surface approach.

Keywords: response surface model, subset simulation, structural reliability, Tsunami risk

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Authors: Pornthep Rachnavy

Abstract:

The purpose of this paper is twofold. First, we believe that there are a significant relationship between sculling angle and sculling style among adaptive rowing. Second, we introduce a methodology used for adaptive rowing, namely simulation, to identify effectiveness of adaptive rowing. For our study we simulate the arms only single scull of adaptive rowing. The method for rowing fastest under the 1000 meter was investigated by study sculling angle using the simulation modeling. A simulation model of a rowing system was developed using the Matlab software package base on equations of motion consist of many variation for moving the boat such as oars length, blade velocity and sculling style. The boat speed, power and energy consumption on the system were compute. This simulation modeling can predict the force acting on the boat. The optimum sculling angle was performing by computer simulation for compute the solution. Input to the model are sculling style of each rower and sculling angle. Outputs of the model are boat velocity at 1000 meter. The present study suggests that the optimum sculling angle exist depends on sculling styles. The optimum angle for blade entry and release with respect to the perpendicular through the pin of the first style is -57.00 and 22.0 degree. The optimum angle for blade entry and release with respect to the perpendicular through the pin of the second style is -57.00 and 22.0 degree. The optimum angle for blade entry and release with respect to the perpendicular through the pin of the third style is -51.57 and 28.65 degree. The optimum angle for blade entry and release with respect to the perpendicular through the pin of the fourth style is -45.84 and 34.38 degree. A theoretical simulation for rowing has been developed and presented. The results suggest that it may be advantageous for the rowers to select the sculling angles proper to sculling styles. The optimum sculling angles of the rower depends on the sculling styles made by each rower. The investigated of this paper can be concludes in three directions: 1;. There is the optimum sculling angle in arms only single scull of adaptive rowing. 2. The optimum sculling angles depend on the sculling styles. 3. Computer simulation of rowing can identify opportunities for improving rowing performance by utilizing the kinematic description of rowing. The freedom to explore alternatives in speed, thrust and timing with the computer simulation will provide the coach with a tool for systematic assessments of rowing technique In addition, the ability to use the computer to examine the very complex movements during rowing will help both the rower and the coach to conceptualize the components of movements that may have been previously unclear or even undefined.

Keywords: simulation, sculling, adaptive, rowing

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Authors: Huda Qari, I. A. Hassan

Abstract:

The brown alga Padina boryanawas was used for bioassay of polycyclic aromatic hydrocarbons (PAHs) accumulation at the seashore of Jeddah city. PAHs were determined in the coastal water and algal tissues by GC-MS. Acenaphthene (Ace) and dibenzo (a,h) anthracene (dB(a,h)An) were the main PAHs in seawater (50.02 and 46.18) and algal tissues (64.67 and 72.45), respectively. The ratios of low molecular weight/high molecular weight hydrocarbons (1.76 – 1.44), fluoranthene/pyrene (1.57 – 1.52) and phenanthrene/anthracene (0.86 – 0.67) in seawater and algal tissues, respectively, indicated the origin of the PAHs to be mainly petrogenic. This study has demonstrated the utility of using Padina boryanawas as a biomonitor of PAH contamination and bioavailability in the coastal waters.

Keywords: polycyclic aromatic hydrocarbons, Padina boryanawas, bioaccumulation, waste water

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Authors: Farzaneh Sarbandi Farahani

Abstract:

Drought and decrease in the level of lakes in recent years due to global warming and excessive use of water resources feeding lakes are of great importance, and this research has provided a structure to investigate this issue. First, the information required for simulating lake drought is provided with strong references and necessary assumptions. Entity-Component-System (ECS) structure has been used for simulation, which can consider assumptions flexibly in simulation. Three major users (i.e., Industry, agriculture, and Domestic users) consume water from groundwater and surface water (i.e., streams, rivers and lakes). Lake Mead has been considered for simulation, and the information necessary to investigate its drought has also been provided. The results are presented in the form of a scenario-based design and optimal strategy selection. For optimal strategy selection, a deep reinforcement algorithm is developed to select the best set of strategies among all possible projects. These results can provide a better view of how to plan to prevent lake drought.

Keywords: drought simulation, Mead lake, entity component system programming, deep reinforcement learning

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

Abstract:

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

Abstract:

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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