Search results for: molecular docking and simulation

Authors: Mohammed Ali

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In this paper, evaluation of flexible manufacturing system is made under different manufacturing strategies. The objective of this paper is to test the impact of pallets and routing flexibility on system performance operating at different sequencing rules, dispatching rules and at unbalanced load condition. A computer simulation model is developed to evaluate the effects of aforementioned manufacturing strategies on the make-span performance of flexible manufacturing system. The impact of number of pallets is shown with the different levels of routing flexibility. In this paper, the same manufacturing system is modeled under different combination of sequencing and dispatching rules. A series of simulation experiments are conducted and results analyzed. The result of the simulation shows that there is impact of pallets and routing flexibility on the performance of the system.

Keywords: flexibility, flexible manufacturing system, pallets, make-span, simulation

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Authors: Jungkyun Im

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Nonsteroidal anti-inflammatory drugs (NSAIDs) are effective for relieving pain and reducing inflammation. They are nonselective inhibitors of two isoforms of COX, cyclooxygenase-1 (COX-1) and cyclooxygenase-2 (COX-2), and thereby inhibiting the production of hormone-like lipid compounds such as, prostaglandins and thromboxanes which cause inflammation, pain, fever, platelet aggregation, etc. In addition, recently there are many research articles reporting the neuroprotective effect of NSAIDs in neurodegenerative diseases, such as Alzheimer’s disease (AD) and Parkinson’s disease (PD). However, the clinical use of NSAIDs in these diseases is limited by low brain distribution. Therefore, in order to assist the in-depth investigation on the pharmaceutical mechanism of flurbiprofen in neuroprotection and to make flurbiprofen a more potent drug to prevent or alleviate neurodegenerative diseases, delivery of flurbiprofen to brain should be effective and sufficient amount of flurbiprofen must penetrate the BBB thus gaining access into the patient’s brain. We have recently developed several types of guanidine-rich molecular carriers with high molecular weights and good water solubility that readily cross the blood-brain barrier (BBB) and display efficient distributions in the mouse brain. The G8 (having eight guanidine groups) molecular carrier based on D-sorbitol was found to be very effective in delivering anticancer drugs to a mouse brain. In the present study, employing the same molecular carrier, we prepared the flurbiprofen conjugate and studied its BBB permeation by mouse tissue distribution study. Flurbiprofen was attached to a molecular carrier with a fluorescein probe and multiple terminal guanidiniums. The conjugate was found to internalize into live cells and readily cross the BBB to enter the mouse brain. Our novel synthetic flurbiprofen conjugate will hopefully delivery NSAIDs into brain, and is therefore applicable to the neurodegenerative diseases treatment or prevention.

Keywords: flurbiprofen, drug delivery, molecular carrier, organic synthesis

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Authors: Irlana C. do Mar, Thayna A. Ferreira, Dayane S. Rezende, Bruno A. M. Figueira, José M. R. Mercury

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This work presents a low-cost Mn starting material to synthesis manganese oxide octahedral molecular sieve with Mg²⁺ in the tunnel (Mg-OMS-1), based on the Mn residues from Carajás Mineral Province (Amazon, Brazil). After hydrothermal and cation exchange procedures, the Mn residues transformed to a single phase, Mg-OMS-1. The raw material and the synthesis processes were analyzed by means of X-ray diffraction (XRD), Scanning electron microscopy (SEM) and Infrared spectroscopy (FTIR). The tunnel structure was synthesized hydrothermally at 180 °C for three days without impurities. According to the XRD analysis, the formation of crystalline Mg-OMS-1 was identified through reflections at 9.8º, 12º and 18º (2θ), as well as a thermal stability around 300 ºC. The SEM analysis indicated that the final product presents good crystallinity with a homogeneous size. In addition, an intense and diagnostic FTIR band was identified at 515 cm⁻¹ related to the MnO₆ octahedral stretching vibrations.

Keywords: Mn residues , Octahedral Molecular Sieve, Synthesis, Characterization

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Authors: Riccardo Zanni, Maria Galvez-Llompart, Ramon Garcia-Domenech, Jorge Galvez

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Biopesticides, such as naturally occurring chemicals, pheromones, fungi, bacteria and insect predators are often a winning choice in crop protection because of their environmental friendly profile. They are considered to have lower toxicity than traditional pesticides. After almost a century of pesticides use, resistances to traditional insecticides are wide spread, while those to bioinsecticides have raised less attention, and resistance management is frequently neglected. This seems to be a crucial mistake since resistances have already occurred for many marketed biopesticides. With an eye to the future, we present here a selection of new natural occurring chemicals as potential bioinsecticides. The molecules were selected using a consolidated mathematical paradigm called molecular topology. Several QSAR equations were depicted and subsequently applied for the virtual screening of hundred thousands molecules of natural origin, which resulted in the selection of new potential bioinsecticides. The most innovative aspect of this work does not only reside in the importance of the identification of new molecules overcoming biopesticides’ resistances, but on the possibility to promote shared knowledge in the field of green chemistry through this unique in silico discipline named molecular topology.

Keywords: green chemistry, QSAR, molecular topology, biopesticide

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Authors: M. Rahimi, F. Corman

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This paper study the travel behavior of passengers in a public transport disruption under information provision strategies. We develop a within-day approach for multi-agent simulation to evaluate the behavior of the agents, under comprehensive scenarios through various information exposure, equilibrium, and non-equilibrium scenarios. In particular, we quantify the effects of information strategies in disruption situation on passengers’ satisfaction, number of involved agents, and the caused delay. An agent-based micro-simulation model (MATSim) is applied for the city of Zürich, Switzerland, for the purpose of activity-based simulation in a multimodal network. Statistic outcome is analysed for all the agents who may be involved in the disruption. Agents’ movement in the public transport network illustrates agents’ adaptations to available information about the disruption. Agents’ delays and utility reveal that information significantly affects agents’ satisfaction and delay in public transport disruption. Besides, while the earlier availability of the information causes the fewer consequent delay for the involved agents, however, it also leads to more amount of affected agents.

Keywords: agent-based simulation, disruption management, passengers’ behavior simulation, public transport

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Authors: G. R. Hashemi Tabar, G. R. Razmi, F. Mirshekar

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Echinococcus granulosus have ten strains from G1 to G9. Each strain is related to special intermediated host. The morphology, epidemiology, treatment and control in these strains are different. There are many morphological and molecular methods to differentiate of Echinococcus strains. However, using both methods were provided better information about identification of each strain. The aim of study was to identify Echinococcus granulosus strain of hydrated cysts in slaughtered sheep using morphological and molecular methods in Mashhad area. In the present study, the infected liver and lung with hydatid cysts were collected and transferred to laboratory. The hydatid cyst liquid was extracted and morphological characters of rostellar hook protosclocies were measured using micrometer ocular. The total length of large blade length of large hooks, total length of small and blade length of small hooks, and number of hooks per protoscolex were 23± 0.3μm, 11.7±0.5 μm, 19.3±1.1 μm,8±1.1 and 33.7±0.7 μm, respectively. In molecular section of the study, DNA each samples was extracted with MBST Kit and development of PCR using special primers (EgF, EgR) which amplify fragment of ITS1 gen. The PCR product was digested with Bsh1236I enzyme. Based on pattern of PCR-RLFP results (four band forming), G1, G2 and G3 strain of Echinococcus granulosus were obtained. Differentiation of three strains was done using sequencing analysis and G1 strain was diagnosed. The agreement between the molecular results with morphometric characters of rosetellar hook was confirmed the presence of G1 strain of Echinococcus in the slaughtered sheep of Mashhad area.

Keywords: Echinococcus granulosus, Hydatid cyst, PCR, sheep

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Authors: Won Kyung Ham, Kang Hoon Cho, Sang C. Park

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Presented in this paper is a framework of a software ‘WEMax’. The WEMax is invented for analysis and simulation for manned assembly lines to sustain and improve performance of manufacturing systems. In a manufacturing system, performance, such as productivity, is a key of competitiveness for output products. However, the manned assembly lines are difficult to forecast performance, because human labors are not expectable factors by computer simulation models or mathematical models. Existing approaches to performance forecasting of the manned assembly lines are limited to matters of the human itself, such as ergonomic and workload design, and non-human-factor-relevant simulation. Consequently, an approach for the forecasting and improvement of manned assembly line performance is needed to research. As a solution of the current problem, this study proposes a framework that is for generation and simulation of virtual manned assembly lines, and the framework has been implemented as a software.

Keywords: performance forecasting, simulation, virtual manned assembly line, WEMax

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Authors: Merouane Salhi, Toufik Zebbiche, Omar Abada

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When the stagnation pressure of perfect gas increases, the specific heat and their ratio do not remain constant anymore and start to vary with this pressure. The gas does not remain perfect. Its state equation change and it becomes a real gas. In this case, the effects of molecular size and inter molecular attraction forces intervene to correct the state equation. The aim of this work is to show and discuss the effect of stagnation pressure on supersonic thermo dynamical, physical and geometrical flow parameters, to find a general case for real gas. With the assumptions that Berthelot’s state equation accounts for molecular size and inter molecular force effects, expressions are developed for analyzing supersonic flow for thermally and calorically imperfect gas lower than the dissociation molecules threshold. The designs parameters for supersonic nozzle like thrust coefficient depend directly on stagnation parameters of the combustion chamber. The application is for air. A computation of error is made in this case to give a limit of perfect gas model compared to real gas model.

Keywords: supersonic flow, real gas model, Berthelot’s state equation, Simpson’s method, condensation function, stagnation pressure

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Authors: Sai Sudarshan, Harsh Vyas, Riddhiman Sherlekar

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The oil and gas industry has been unwilling to adopt stochastic definition of reserves. Nevertheless, Monte Carlo simulation methods have gained acceptance by engineers, geoscientists and other professionals who want to evaluate prospects or otherwise analyze problems that involve uncertainty. One of the common applications of Monte Carlo simulation is the estimation of recoverable hydrocarbon from a reservoir.Monte Carlo Simulation makes use of random samples of parameters or inputs to explore the behavior of a complex system or process. It finds application whenever one needs to make an estimate, forecast or decision where there is significant uncertainty. First, the project focuses on performing Monte-Carlo Simulation on a given data set using U. S Department of Energy’s MonteCarlo Software, which is a freeware e&p tool. Further, an algorithm for simulation has been developed for MATLAB and program performs simulation by prompting user for input distributions and parameters associated with each distribution (i.e. mean, st.dev, min., max., most likely, etc.). It also prompts user for desired probability for which reserves are to be calculated. The algorithm so developed and tested in MATLAB further finds implementation in Python where existing libraries on statistics and graph plotting have been imported to generate better outcome. With PyQt designer, codes for a simple graphical user interface have also been written. The graph so plotted is then validated with already available results from U.S DOE MonteCarlo Software.

Keywords: simulation, probability, confidence interval, sensitivity analysis

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Authors: C. Patrascioiu, M. Jamali

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The paper deals with the simulation of the crude distillation process using the Unisim Design simulator. The necessity of simulating this process is argued both by considerations related to the design of the crude distillation column, but also by considerations related to the design of advanced control systems. In order to use the Unisim Design simulator to simulate the crude distillation process, the identification of the simulators used in Romania and an analysis of the PRO/II, HYSYS, and Aspen HYSYS simulators were carried out. Analysis of the simulators for the crude distillation process has allowed the authors to elaborate the conclusions of the success of the crude modelling. A first aspect developed by the authors is the implementation of specific problems of petroleum liquid-vapors equilibrium using Unisim Design simulator. The second major element of the article is the development of the methodology and the elaboration of the simulation program for the crude distillation process, using Unisim Design resources. The obtained results validate the proposed methodology and will allow dynamic simulation of the process.  

Keywords: crude oil, distillation, simulation, Unisim Design, simulators

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Authors: Zina Saheb, Ezz El-Masry

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As CMOS technology scaling down, Silicon oxide thickness (SiO2) become very thin (few Nano meters). When SiO2 is less than 3nm, gate direct tunneling (DT) leakage current becomes a dormant problem that impacts the transistor performance. Floating gate MOSFET (FGMOSFET) has been used in many low-voltage and low-power applications. Most of the available simulation models of FGMOSFET for analog circuit design does not account for gate DT current and there is no accurate analysis for the gate DT. It is a crucial to use an accurate mode in order to get a realistic simulation result that account for that DT impact on FGMOSFET performance effectively.

Keywords: CMOS transistor, direct-tunneling current, floating-gate, gate-leakage current, simulation model

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Authors: Rudan Xue, Annika Moscati, Rehel Zeleke Kebede, Peter Johansson

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Successful buildings’ simulation and analysis inevitably require information exchange between multiple building information modeling (BIM) software. The BIM infor-mation exchange based on IFC is widely used. However, Industry Foundation Classifi-cation (IFC) files are not always reliable and information can get lost when using dif-ferent software for modeling and simulations. In this research, interviews with lighting simulation experts and a case study provided by a company producing lighting devices have been the research methods used to identify the necessary steps and data for suc-cessful information exchange between lighting simulation tools and authoring design tools. Model creation, information exchange, and model simulation have been identi-fied as key aspects for the success of information exchange. The paper concludes with recommendations for improved information exchange and more reliable simulations that take all the needed parameters into consideration.

Keywords: BIM, data exchange, interoperability issues, lighting simulations

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Authors: Lokesh Soni, Sushanta Kumar Sethi, Gaurav Manik

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This work attempts to use molecular simulations to create equilibrated structures of a range of commercially used polymers. Generated equilibrated structures for polyvinyl acetate (isotactic), polyvinyl alcohol (atactic), polystyrene, polyethylene, polyamide 66, poly dimethyl siloxane, poly carbonate, poly ethylene oxide, poly amide 12, natural rubber, poly urethane, and polycarbonate (bisphenol-A) and poly ethylene terephthalate are employed to estimate the correct chain length that will correctly predict the chain parameters and properties. Further, the equilibrated structures are used to predict some properties like density, solubility parameter, cohesive energy density, surface energy, and Flory-Huggins interaction parameter. The simulated densities for polyvinyl acetate, polyvinyl alcohol, polystyrene, polypropylene, and polycarbonate are 1.15 g/cm3, 1.125 g/cm3, 1.02 g/cm3, 0.84 g/cm3 and 1.223 g/cm3 respectively are found to be in good agreement with the available literature estimates. However, the critical repeating units or the degree of polymerization after which the solubility parameter showed saturation were 15, 20, 25, 10 and 20 respectively. This also indicates that such properties that dictate the miscibility of two or more polymers in their blends are strongly dependent on the chosen polymer or its characteristic properties. An attempt has been made to correlate such properties with polymer properties like Kuhn length, free volume and the energy term which plays a vital role in predicting the mentioned properties. These results help us to screen and propose a useful library which may be used by the research groups in estimating the polymer properties using the molecular simulations of chains with the predicted critical lengths. The library shall help to obviate the need for researchers to spend efforts in finding the critical chain length needed for simulating the mentioned polymer properties.

Keywords: Kuhn length, Flory Huggins interaction parameter, cohesive energy density, free volume

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Authors: Ömer Tamer, Davut Avcı, Yusuf Atalay

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Novel picolinate complex of manganese(II) ion, [Mn(pic)2] [pic: picolinate or 2-pyridinecarboxylate], was prepared and fully characterized by single crystal X-ray structure determination. The manganese(II) complex was characterized by FT-IR, FT-Raman and UV–Vis spectroscopic techniques. The C=O, C=N and C=C stretching vibrations were found to be strong and simultaneously active in IR and spectra. In order to support these experimental techniques, density functional theory (DFT) calculations were performed at Gaussian 09W. Although the supramolecular interactions have some influences on the molecular geometry in solid state phase, the calculated data show that the predicted geometries can reproduce the structural parameters. The molecular modeling and calculations of IR, Raman and UV-vis spectra were performed by using DFT levels. Nonlinear optical (NLO) properties of synthesized complex were evaluated by the determining of dipole moment (µ), polarizability (α) and hyperpolarizability (β). Obtained results demonstrated that the manganese(II) complex is a good candidate for NLO material. Stability of the molecule arising from hyperconjugative interactions and charge delocalization was analyzed using natural bond orbital (NBO) analysis. The highest occupied and the lowest unoccupied molecular orbitals (HOMO and LUMO) which is also known the frontier molecular orbitals were simulated, and obtained energy gap confirmed that charge transfer occurs within manganese(II) complex. Molecular electrostatic potential (MEP) for synthesized manganese(II) complex displays the electrophilic and nucleophilic regions. From MEP, the the most negative region is located over carboxyl O atoms while positive region is located over H atoms.

Keywords: DFT, picolinate, IR, Raman, nonlinear optic

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Authors: Meisam Moghadasi, Hassan Ali Ozgoli, Foad Farhani

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In this research, firstly, a commercial gas sweetening unit with methyl-di-ethanol-amine (MDEA) solution is simulated and comprised in an integrated model in accordance with Aspen HYSYS software. For evaluation purposes, in the second step, the results of the simulation are compared with operating data gathered from South Pars Gas Complex (SPGC). According to the simulation results, the considerable energy potential contributed to the pressure difference between absorber and regenerator columns causes this energy driving force to be applied in power recovery turbine (PRT). In the last step, the amount of waste hydraulic energy is calculated, and its recovery methods are investigated.

Keywords: gas sweetening unit, simulation, MDEA, power recovery turbine, waste-to-energy

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

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This study considers the selection of the most suitable in silico molecular descriptors that could be used for s-triazine pesticides characterization. Suitable descriptors among topological, geometrical and physicochemical are used for quantitative structure-retention relationships (QSRR) model establishment. Established models were obtained using linear regression (LR) and multiple linear regression (MLR) analysis. In this paper, MLR models were established avoiding multicollinearity among the selected molecular descriptors. Statistical quality of established models was evaluated by standard and cross-validation statistical parameters. For detection of similarity or dissimilarity among investigated s-triazine pesticides and their classification, principal component analysis (PCA) and hierarchical cluster analysis (HCA) were used and gave similar grouping. This study is financially supported by COST action TD1305.

Keywords: chemometrics, classification analysis, molecular descriptors, pesticides, regression analysis

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Authors: Z. Jamalzadeh, A. Niaei, H. Erfannia

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Due to developing industries, the emission of pollutants such as NOx, SOx, and CO2 are rapidly increased. Generally, NOx is attributed to the mono nitrogen oxides of NO and NO2 that is one of the most important atmospheric contaminants. Hence, controlling the emission of nitrogen oxides is environmentally urgent. Selective catalytic reduction of NOx is one of the most common techniques for NOx removal in which zeolites have wide application due to their high performance. In zeolitic processes, the catalytic reaction occurs mostly in the pores. Therefore, investigation of the adsorption phenomena of the molecules in order to gain an insight and understand the catalytic cycle is of important. Hence, in current study, benefiting from molecular simulations, the adsorption phenomena in the nanocatalysts of SCR of NOx process was investigated in order to get a good insight of the catalysts’ behavior. The effect of cation addition to the support in the catalysts’ behavior through adsorption step was explored by Mont Carlo (MC) using Materials Studio Package. Simulation time of 1 Ns accompanying 1 fs time step, COMPASS27 Force Field and the cut off radios of 12.5 Ȧ was applied for performed runs. It was observed that the adsorption capacity increases in the presence of cations. The sorption isotherms demonstrated the behavior of type I isotherm categories and sorption capacity diminished with increase in temperature whereas an increase was observed at high pressures. Besides, NO sorption showed higher sorption capacity than NH3 in H–ZSM5. In this respect, the energy distributions signified that the molecules could adsorb in just one sorption site at the catalyst and the sorption energy of NO was stronger than the NH3 in H-ZSM5. Furthermore, the isosteric heat of sorption data showed nearly same values for the molecules; however, it indicated stronger interactions of NO molecules with H-ZSM5 zeolite compared to the isosteric heat of NH3 which was low in value.

Keywords: Monte Carlo simulation, adsorption, NOx, ZSM5

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Authors: Mehmet Savsar

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This paper presents a practical case application of simulation modeling and analysis in a specific industrial setting. Various maintenance related parameters of the equipment in the system under consideration are determined and a simulation model is developed to study system behavior. System performance is determined based on established parameters and operational policies, which included system operation with and without preventive maintenance implementation. The results show that preventive maintenance practice has significant effects on improving system productivity. The simulation procedures outlined in this paper can be used by operation managers to perform production line analysis under different maintenance policies in various industrial settings.

Keywords: simulation, production line, machine failures, maintenance, industrial bakery

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Authors: Oliver Mărunţălu, Gheorghe Lăzăroiu, Elena Elisabeta Manea, Dana Andreya Bondrea, Lăcrămioara Diana Robescu

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This paper presents the results obtained by numerical simulation of the pollutants dispersion in the atmosphere coming from the evacuation of combustion gases resulting from the fuel combustion used by electric thermal power plant using the software ANSYS CFX-CFD. The model uses the Navier-Stokes equation to simulate the dispersion of pollutants in the atmosphere. We considered as important factors in elaboration of simulation the atmospheric conditions (pressure, temperature, wind speed, wind direction), the exhaust velocity of the combustion gases, chimney height and the obstacles (buildings). Using the air quality monitoring stations we have measured the concentrations of main pollutants (SO2, NOx and PM). The pollutants were monitored over a period of 3 months, after that we calculated the average concentration, which is used by the software. The concentrations are: 8.915 μg/m3 (NOx), 9.587 μg/m3 (SO2) and 42 μg/m3 (PM). A comparison of test data with simulation results demonstrated that CFX was able to describe the dispersion of the pollutant as well the concentration of this pollutants in the atmosphere.

Keywords: air pollutants, computational fluid dynamics, dispersion, simulation

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Authors: Jiří Barta, Oldřich Svoboda

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This article deals with the issue of practical training of the management staff during emergency events in the frame of critical infrastructure. Critical infrastructure represents one of the possible targets of destructive activities as well as operational accidents and incidents which can seriously influence the functioning of the system of ensuring the basic needs of the inhabitants. Therefore, protection of critical infrastructure and training of the staff in dealing with emergencies becomes a broadly discussed topic. Nowadays, the market offers a wide range of simulation tools which proclaim that they are suitable for practical training of management staff and completing their tasks. Another group of programs declares that they are not primarily designed for this type of simulations. However, after some minor adaptations, for example by adding or changing users‘ roles, they are able to fulfil the needs of practical training as well as the process of emergency simulation. This paper characterises and selects simulators and programs for simulating emergency events.

Keywords: computer simulation, Symos´97, simulation software, harmful substances, Konstruktivní simulace, SIMEX

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Authors: Raneem Osama Salem, Ayesha Nuzhat, Fatimah Nasser Al Shehri, Nasser Al Hamdan

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Background: Recently, most medical schools around the globe are using simulation for teaching and assessing students’ clinical skills and competence. There are many obstacles that could face students and faculty when simulation sessions are introduced into undergraduate curriculum. Objective: The aim of this study is to obtain the opinion of undergraduate medical students and our faculty regarding the role of simulation in undergraduate curriculum, the simulation modalities used, and perceived barriers in implementing stimulation sessions. Methods: To address the role of simulation, modalities used, and perceived challenges to implementation of simulation sessions, a self-administered pilot tested questionnaire with 18 items using a 5 point Likert scale was distributed. Participants included undergraduate male medical students (n=125) and female students (n=70) as well as the faculty members (n=14). Result: Various learning outcomes are achieved and improved through the technology enhanced simulation sessions such as communication skills, diagnostic skills, procedural skills, self-confidence, and integration of basic and clinical sciences. The use of high fidelity simulators, simulated patients and task trainers was more desirable by our students and faculty for teaching and learning as well as an evaluation tool. According to most of the students,' institutional support in terms of resources, staff and duration of sessions was adequate. However, motivation to participate in the sessions and provision of adequate feedback by the staff was a constraint. Conclusion: The use of simulation laboratory is of great benefit to the students and a great teaching tool for the staff to ensure students learning of the various skills.

Keywords: simulators, medical students, skills, simulated patients, performance, challenges, skill laboratory

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Authors: Josip Vasilj, Petar Sarajcev, Damir Jakus

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One of the major difficulties introduced with wind power penetration is the inherent uncertainty in production originating from uncertain wind conditions. This uncertainty impacts many different aspects of power system operation, especially the balancing power requirements. For this reason, in power system development planing, it is necessary to evaluate the potential uncertainty in future wind power generation. For this purpose, simulation models are required, reproducing the performance of wind power forecasts. This paper presents a wind power forecast error simulation models which are based on the stochastic process simulation. Proposed models capture the most important statistical parameters recognized in wind power forecast error time series. Furthermore, two distinct models are presented based on data availability. First model uses wind speed measurements on potential or existing wind power plant locations, while the seconds model uses statistical distribution of wind speeds.

Keywords: wind power, uncertainty, stochastic process, Monte Carlo simulation

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Authors: Koo-Yeon Kim, Eun-Hye Kim, Tae-Il Son

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Epidermal Growth Factor (EGF, Mw=6,045) has been reported to have high efficiency of wound repair and anti-wrinkle effect. However, the half-life of EGF in the body is too short to exert the biological activity effectively when applied in free form. Growth Factors can be stabilized by immobilization with carbohydrates from thermal and proteolytic degradation. Low molecular weight chitosan (LMCS) and its derivate prepared by hydrogen peroxide has high solubility. LM6A6DC was successfully prepared as a reactive carbohydrate for the stabilization of EGF by the reactions of LMCS with alkalization, tosylation, azidation and reduction. The structure of LM6A6DC was confirmed by FT-IR, 1H NMR and elementary analysis. For enhancing the stability of free EGF, EGF was attached with LM6A6DC by using water-soluble carbodiimide. EGF-LM6A6DC conjugates did not show any cytotoxicity on the Normal Human Dermal Fibroblast(NHDF) 3T3 proliferation at least under 100 ㎍/㎖. In the result, it was considered that LM6A6DC is suitable to immobilize of growth factor.

Keywords: epidermal growth factor (EGF), low-molecular-weight chitosan, immobilization

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Authors: Gabriel Wainer

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Modeling and Simulation methods have been used to better analyze the behavior of complex physical systems, and it is now common to use simulation as a part of the scientific and technological discovery process. M&S advanced thanks to the improvements in computer technology, which, in many cases, resulted in the development of simulation software using ad-hoc techniques. Formal M&S appeared in order to try to improve the development task of very complex simulation systems. Some of these techniques proved to be successful in providing a sound base for the development of discrete-event simulation models, improving the ease of model definition and enhancing the application development tasks; reducing costs and favoring reuse. The DEVS formalism is one of these techniques, which proved to be successful in providing means for modeling while reducing development complexity and costs. DEVS model development is based on a sound theoretical framework. The independence of M&S tasks made possible to run DEVS models on different environments (personal computers, parallel computers, real-time equipment, and distributed simulators) and middleware. We will present a historical perspective of discrete-event M&S methodologies, showing different modeling techniques. We will introduce DEVS origins and general ideas, and compare it with some of these techniques. We will then show the current status of DEVS M&S, and we will discuss a technological perspective to solve current M&S problems (including real-time simulation, interoperability, and model-centered development techniques). We will show some examples of the current use of DEVS, including applications in different fields. We will finally show current open topics in the area, which include advanced methods for centralized, parallel or distributed simulation, the need for real-time modeling techniques, and our view in these fields.

Keywords: modeling and simulation, discrete-event simulation, hybrid systems modeling, parallel and distributed simulation

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Authors: T. Godwin

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A call-taxi system is a type of taxi service where a taxi could be requested through a phone call or mobile app. A schematic functioning of a call-taxi system is modeled using Petri net, which provides the necessary conditions for a taxi to be assigned by a dispatcher to pick a customer as well as the conditions for the taxi to be released by the customer. A Petri net is a graphical modeling tool used to understand sequences, concurrences, and confluences of activities in the working of discrete event systems. It uses tokens on a directed bipartite multi-graph to simulate the activities of a system. The Petri net model is translated into a simulation model and a call-taxi system is simulated. The simulation model helps in evaluating the operation of a call-taxi system based on the fleet size as well as the operating policies for call-taxi assignment and empty call-taxi repositioning. The developed Petri net based simulation model can be used to decide the fleet size as well as the call-taxi assignment policies for a call-taxi system.

Keywords: call-taxi, discrete event system, petri net, simulation modeling

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Authors: Amina Bouhaouche, Zineb Kaoua, Lila Lahreche, Sid Ali Kaoua, Kamel Daoud

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The objective of this study is to present a novel approach for analyzing the solid dispersion and mixing performance by a numerical simulation method using solid works software of a monodisperse particles for a large span of time reached 20 minutes. To assure the viability of a numerical simulation, an experimental study of a binary mixture of monodiperse particles taken as free flowing material in a V blender was developed on the basis of relative standard deviation curves, and the arrangement of the particles in the vessel. The experimental results were discussed and compared to the numerical simulation results.

Keywords: non-cohesive material, solid mixing, solid works, v-blender

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Authors: D. S. Malatesh, K. J. Ananda, C. Ansar Kamran, K. Ganesh Udupa

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Dirofilaria repens is a mosquito-borne filarioid nematode of dogs and other carnivores and accidentally affects humans. D. repens is reported in many countries, including India. Subcutaneous dirofilariosis caused by D. repens is a zoonotic disease, widely distributed throughout Europe, Asia, and Africa, with higher prevalence reported in dogs from Sri Lanka (30-60%), Iran (61%) and Italy (21-25%). Dirofilariasis in dogs was diagnosed by detection of microfilariae in blood. Identification of different Dirofilaria species was done by using molecular methods like polymerase chain reaction (PCR). Even though many researchers reported molecular evidence of D. repens across India, to our best knowledge there is no data available on molecular diagnosis of D. repens in dogs and its zoonotic implication in Karnataka state a southern state in India. The aim of the present study was to identify the Dirofilaria species occurring in dogs from Karnataka, India. Out of 310 samples screened for the presence of microfilariae using traditional diagnostic methods, 99 (31.93%) were positive for the presence of microfilariae. Based on the morphometry, the microfilariae were identified as D. repens. For confirmation of species, the samples were subjected to PCR using pan filarial primers (DIDR-F1, DIDR-R1) for amplification of internal transcribed spacer region 2 (ITS2) of the ribosomal DNA. The PCR product of 484 base pairs on agarose gel was indicative of D. repens. Hence, a single PCR reaction using pan filarial primers can be used to differentiate filarial species found in dogs. The present study confirms that dirofilarial species occurring in dogs from Karnataka is D. repens and further sequencing studies are needed for genotypic characterization of D. repens.

Keywords: Dirofilaria repens, molecular characterization, polymerase chain reaction, Karnataka, India

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Authors: Boda Sreenivas, Lyathakula Ravindranath, Kanugula Srishailam, Byru Venkatram Reddy

Abstract:

Extensive research into the optimized structure and molecular properties of 3-Flouro-2-methylbenzoicacid(FMB), 3-Chloro-2-methoxybenzoicacid (CMB), and 3-Bromo-2-methylbenzoicacid (BMB) was carried out using FT-IR, FT-Raman and UV-Visible spectra, as well as theoretically using the DFT approach with B3LYPfunctional in conjunction with 6-311++G(d,p) basis set. The optimized structure was determined by evaluating torsional scans about free rotation bonds. Structure parameters, harmonic vibrational frequencies, potential energy distribution(PED), and infrared and Raman intensities were computed. The computational results from the DFT approach, such asFT-IR, FT-Raman, and UV-Visible spectra, were compared with the experimental results and found good agreement. Observed and calculated frequencies agreed with an rms error of 8.42, 6.60, and 6.95 cm-1 for FMB, CMB, and BMB, respectively. Unambiguous vibrational assignments were made for all fundamentals using PED and eigenvectors. The electronic HOMO-LUMO, H-bonding, and strong conjugative interactions across different molecular entities are discussed using experimental and simulated Ultraviolet-Visible spectra. The title molecules' molecular properties such as dipole moment, mean polarizability, and first-order hyperpolarizability, were calculated to study their non-linear optical (NLO) behavior. The chemical reactivity descriptors and mapped electrostatic surface potential (MESP) were also evaluated. Natural bond orbital (NBO) analysis was used to examine the stability of molecules resulting from hyperconjugative interactions and charge delocalization.

Keywords: ftir/raman spectra, DFT, NLO, homo-lumo, NBO, halogenated benzoic acids

Procedia PDF Downloads 53

Authors: Roberta Gentry

Abstract:

The presentation will begin with a brief literature review of the use of computer simulation in teacher education programs. This information will be summarized. Additionally, based on the literature review, advantages and disadvantages of using computer simulation in higher education will be shared. Finally, a study in which computer simulations software was used with 50 initial licensure teacher candidates in both an introductory course and a behavior management course will be shared. Candidates reflected on their experiences with using computer simulation. The instructor of the course will also share lessons learned.

Keywords: simulations, teacher education, teacher preparation, educational research

Procedia PDF Downloads 626

Authors: Wheyming Tina Song, Chi-Hao Hong, Peisyuan Lin

Abstract:

An important performance measure for stochastic manufacturing networks is the system reliability, defined as the probability that the production output meets or exceeds a specified demand. The system parameters include the capacity of each workstation and numbers of the conforming parts produced in each workstation. We establish that eighteen archival publications, containing twenty-one examples, provide incorrect values of the system reliability. The author recently published the Song Rule, which provides the correct analytical system-reliability value; it is, however, computationally inefficient for large networks. In this paper, we use Monte Carlo simulation (implemented in C and Flexsim) to provide estimates for the above-mentioned twenty-one examples. The simulation estimates are consistent with the analytical solution for small networks but is computationally efficient for large networks. We argue here for three advantages of Monte Carlo simulation: (1) understanding stochastic systems, (2) validating analytical results, and (3) providing estimates even when analytical and numerical approaches are overly expensive in computation. Monte Carlo simulation could have detected the published analysis errors.

Keywords: Monte Carlo simulation, analytical results, leading digit rule, standard error

Procedia PDF Downloads 337