Search results for: Computational modeling

Authors: P. K. Gupta

Abstract:

The present paper deals with the experimental and computational study of axial collapse of the aluminum metallic shells having combined tube-frusta geometry between two parallel plates. Shells were having bottom two third lengths as frusta and remaining top one third lengths as tube. Shells were compressed to recognize their modes of collapse and associated energy absorption capability. An axisymmetric Finite Element computational model of collapse process is presented and analysed, using a non-linear FE code FORGE2. Six noded isoparametric triangular elements were used to discretize the deforming shell. The material of the shells was idealized as rigid visco-plastic. To validate the computational model experimental and computed results of the deformed shapes and their corresponding load-compression and energy-compression curves were compared. With the help of the obtained results progress of the axisymmetric mode of collapse has been presented, analysed and discussed.

Keywords: Axial compression, crashworthiness, energy absorption, FORGE2, metallic shells.

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Authors: Juan Portoviejo Brito, Daniel Icaza Alvarez, Christian Castro Samaniego

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In this article, we present the modeling, simulations, and energy conversion analysis of the solar-wind system for the Quingeo Heritage Center in Ecuador. A numerical model was constructed based on the 19 equations, it was coded in MATLAB R2017a, and the results were compared with the experimental data of the site. The model is built with the purpose of using it as a computer development for the optimization of resources and designs of hybrid systems in the Parish of Quingeo and its surroundings. The model obtained a fairly similar pattern compared to the data and curves obtained in the field experimentally and detailed in manuscript. It is important to indicate that this analysis has been carried out so that in the near future one or two of these power generation systems can be exploited in a massive way according to the budget assigned by the Parish GAD of Quingeo or other national or international organizations with the purpose of preserving this unique colonial helmet in Ecuador.

Keywords: Hybrid system, wind turbine, modeling, simulation, Smart Grid, Quingeo Azuay Ecuador.

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Authors: Saeed Mian Qaisar, Laurent Fesquet, Marc Renaudin

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Mostly the systems are dealing with time varying signals. The Power efficiency can be achieved by adapting the system activity according to the input signal variations. In this context an adaptive rate filtering technique, based on the level crossing sampling is devised. It adapts the sampling frequency and the filter order by following the input signal local variations. Thus, it correlates the processing activity with the signal variations. Interpolation is required in the proposed technique. A drastic reduction in the interpolation error is achieved by employing the symmetry during the interpolation process. Processing error of the proposed technique is calculated. The computational complexity of the proposed filtering technique is deduced and compared to the classical one. Results promise a significant gain of the computational efficiency and hence of the power consumption.

Keywords: Level Crossing Sampling, Activity Selection, Rate Filtering, Computational Complexity, Interpolation Error.

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Authors: Sajith Sajeev

Abstract:

The application of Computational Fluid Dynamics (CFD) is widespread in engineering and industry, including aerospace, automotive, and energy. CFD simulations necessitate the use of intricate mathematical models and a substantial amount of computational power to accurately describe the behavior of fluids. The implementation of CFD projects can be difficult, and a well-structured approach to project management is required to assure the timely and cost-effective delivery of high-quality results. This paper's objective is to provide an overview of project management in CFD, including its problems, methodologies, and best practices. The study opens with a discussion of the difficulties connected with CFD project management, such as the complexity of the mathematical models, the need for extensive computational resources, and the difficulties associated with validating and verifying the results. In addition, the study examines the project management methodologies typically employed in CFD, such as the Traditional/Waterfall model, Agile and Scrum. Comparisons are made between the advantages and disadvantages of each technique, and suggestions are made for their effective implementation in CFD projects. The study concludes with a discussion of the best practices for project management in CFD, including the utilization of a well-defined project scope, a clear project plan, and effective teamwork. In addition, it highlights the significance of continuous process improvement and the utilization of metrics to monitor progress and discover improvement opportunities. This article is a resource for project managers, researchers, and practitioners in the field of CFD. It can aid in enhancing project outcomes, reducing risks, and enhancing the productivity of CFD projects. This paper provides a complete overview of project management in CFD and is a great resource for individuals who wish to implement efficient project management methods in CFD projects.

Keywords: Project management, Computational Fluid Dynamics, Traditional/Waterfall methodology, agile methodology, scrum methodology.

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Authors: Jin-Hyeok Kim, Won-Chul Choi, Seung-Ri Jin, Dong-Jo Park

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In this paper, an analysis of a target location estimation system using the best linear unbiased estimator (BLUE) for high performance radar systems is presented. In synthetic environments, we are here concerned with three key elements of radar system modeling, which makes radar systems operates accurately in strategic situation in virtual ground. Radar Cross Section (RCS) modeling is used to determine the actual amount of electromagnetic waves that are reflected from a tactical object. Pattern Propagation Factor (PPF) is an attenuation coefficient of the radar equation that contains the reflection from the surface of the earth, the diffraction, the refraction and scattering by the atmospheric environment. Clutter is the unwanted echoes of electronic systems. For the data fusion of output results from radar detection in synthetic environment, BLUE is used and compared with the mean values of each simulation results. Simulation results demonstrate the performance of the radar system.

Keywords: Best linear unbiased estimator (BLUE) , data fusion, radar system modeling, target location estimation

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Authors: Guang Zeng, Jin Huang, Zicai Li

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In this paper, we research the standard 13-point difference schemes for solving the biharmonic equation. Heuristic method is applied to judging the stability of multi-level difference schemes of the biharmonic equation. It is showed that the standard 13-point difference schemes are stable.

Keywords: Finite-difference equation, computational stability, hirt method.

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Authors: Badarch Tuyatsetseg

Abstract:

This paper presents parametric probability density models for call holding times (CHTs) into emergency call center based on the actual data collected for over a week in the public Emergency Information Network (EIN) in Mongolia. When the set of chosen candidates of Gamma distribution family is fitted to the call holding time data, it is observed that the whole area in the CHT empirical histogram is underestimated due to spikes of higher probability and long tails of lower probability in the histogram. Therefore, we provide the Gaussian parametric model of a mixture of lognormal distributions with explicit analytical expressions for the modeling of CHTs of PSNs. Finally, we show that the CHTs for PSNs are fitted reasonably by a mixture of lognormal distributions via the simulation of expectation maximization algorithm. This result is significant as it expresses a useful mathematical tool in an explicit manner of a mixture of lognormal distributions.

Keywords: A mixture of lognormal distributions, modeling call holding times, public safety network.

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Authors: Sérgio F. Sousa, Nuno M. F. S. A. Cerqueira, Marta A. S. Perez, Irina S. Moreira, António J. M.Ribeiro, Ana R. A. P. Neves, Maria J. Ramos, Pedro A. Fernandes

Abstract:

In this work we report the recent progresses that have been achieved by our group in the last half decade on the field of computational proteomics. Specifically, we discuss the application of Molecular Dynamics Simulations and Electronic Structure Calculations in drug design, in the clarification of the structural and dynamic properties of proteins and enzymes and in the understanding of the catalytic and inhibition mechanism of cancer-related enzymes. A set of examples illustrate the concepts and help to introduce the reader into this important and fast moving field.

Keywords: Enzyme, Molecular Dynamics, Protein, Quantum Mechanics.

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Authors: Naresh Yadav, I.A. Khan, Sandeep Grover

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This paper presents a unified approach based graph theory and system theory postulates for the modeling and analysis of Simple open cycle Gas turbine system. In the present paper, the simple open cycle gas turbine system has been modeled up to its subsystem level and system variables have been identified to develop the process subgraphs. The theorems and algorithms of the graph theory have been used to represent behavioural properties of the system like rate of heat and work transfers rates, pressure drops and temperature drops in the involved processes of the system. The processes have been represented as edges of the process subgraphs and their limits as the vertices of the process subgraphs. The system across variables and through variables has been used to develop terminal equations of the process subgraphs of the system. The set of equations developed for vertices and edges of network graph are used to solve the system for its process variables.

Keywords: Simple open cycle gas turbine, Graph theoretic approach, process subgraphs, gas turbines system modeling, systemtheory

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Authors: W. Koranuntachai, T. Chantrasmi, U. Nontakaew

Abstract:

Medical latex gloves are made from the latex compound in production lines. Latex dipping is considered one of the most important processes that directly affect the final product quality. In a continuous production line, a chain conveyor carries the formers through the process and partially submerges them into an open channel flow in a latex dipping tank. In general, the conveyor speed is determined by the desired production capacity, and the latex-dipping tank can then be designed accordingly. It is important to understand the flow behavior in the dipping tank in order to achieve high quality in the process. In this work, Computational Fluid Dynamics (CFD) was used to simulate the flow past an array of formers in a simplified latex dipping process. The computational results showed both the flow structure and the vortex generation between two formers. The maximum shear stress over the surface of the formers was used as the quality metric of the latex-dipping process when adjusting operation parameters.

Keywords: medical latex gloves, latex dipping, dipping tank, computational fluid dynamics

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Authors: Malika Fekih, Mohamed Saighi

Abstract:

Many methods exist for either measuring or estimating evaporation from free water surfaces. Evaporation pans provide one of the simplest, inexpensive, and most widely used methods of estimating evaporative losses. In this study, the rate of evaporation starting from a water surface was calculated by modeling with application to dams in wet, arid and semi arid areas in Algeria. We calculate the evaporation rate from the pan using the energy budget equation, which offers the advantage of an ease of use, but our results do not agree completely with the measurements taken by the National Agency of areas carried out using dams located in areas of different climates. For that, we develop a mathematical model to simulate evaporation. This simulation uses an energy budget on the level of a vat of measurement and a Computational Fluid Dynamics (Fluent). Our calculation of evaporation rate is compared then by the two methods and with the measures of areas in situ.

Keywords: Evaporation, Energy budget, Surface water temperature, CFD, Dams

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Authors: N. Santatriniaina, J. Deseure, T.Q. Nguyen, H. Fontaine, C. Beitia, L. Rakotomanana

Abstract:

Nowadays, with the increasing of the wafer's size and the decreasing of critical size of integrated circuit manufacturing in modern high-tech, microelectronics industry needs a maximum attention to challenge the contamination control. The move to 300 [mm] is accompanied by the use of Front Opening Unified Pods for wafer and his storage. In these pods an airborne cross contamination may occur between wafers and the pods. A predictive approach using modeling and computational methods is very powerful method to understand and qualify the AMCs cross contamination processes. This work investigates the required numerical tools which are employed in order to study the AMCs cross-contamination transfer phenomena between wafers and FOUPs. Numerical optimization and finite element formulation in transient analysis were established. Analytical solution of one dimensional problem was developed and the calibration process of physical constants was performed. The least square distance between the model (analytical 1D solution) and the experimental data are minimized. The behavior of the AMCs intransient analysis was determined. The model framework preserves the classical forms of the diffusion and convection-diffusion equations and yields to consistent form of the Fick's law. The adsorption process and the surface roughness effect were also traduced as a boundary condition using the switch condition Dirichlet to Neumann and the interface condition. The methodology is applied, first using the optimization methods with analytical solution to define physical constants, and second using finite element method including adsorption kinetic and the switch of Dirichlet to Neumann condition.

Keywords: AMCs, FOUP, cross-contamination, adsorption, diffusion, numerical analysis, wafers, Dirichlet to Neumann, finite elements methods, Fick’s law, optimization.

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Authors: Farhad Asadi, Mohammad Javad Mollakazemi, Aref Ghafouri

Abstract:

Recent research in neural networks science and neuroscience for modeling complex time series data and statistical learning has focused mostly on learning from high input space and signals. Local linear models are a strong choice for modeling local nonlinearity in data series. Locally weighted projection regression is a flexible and powerful algorithm for nonlinear approximation in high dimensional signal spaces. In this paper, different learning scenario of one and two dimensional data series with different distributions are investigated for simulation and further noise is inputted to data distribution for making different disordered distribution in time series data and for evaluation of algorithm in locality prediction of nonlinearity. Then, the performance of this algorithm is simulated and also when the distribution of data is high or when the number of data is less the sensitivity of this approach to data distribution and influence of important parameter of local validity in this algorithm with different data distribution is explained.

Keywords: Local nonlinear estimation, LWPR algorithm, Online training method.

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Authors: D. Pérez, M. M. E. Alemany

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In this work, a framework to model the Supply Chain (SC) Collaborative Planning (CP) process is proposed. The main contributions of this framework concern 1) the presentation of the decision view, the most important one due to the characteristics of the process, jointly within the physical, organisation and information views, and 2) the simultaneous consideration of the spatial and temporal integration among the different supply chain decision centres. This framework provides the basis for a realistic and integrated perspective of the supply chain collaborative planning process and also the analytical modeling of each of its decisional activities.

Keywords: Collaborative Planning, Decision View, Distributed Decision-Making, Framework.

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Authors: Erin Lynne Plettenberg, Jeremy Vickery

Abstract:

In an access-control situation, the role of a user determines whether a data request is appropriate. This paper combines vetted web mining and logic modeling to build a lightweight system for determining the role of a health care provider based only on their prior authorized requests. The model identifies provider roles with 100% recall from very little data. This shows the value of vetted web mining in AI systems, and suggests the impact of the ICD classification on medical practice.

Keywords: Ontology, logic modeling, electronic medical records, information extraction, vetted web mining.

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Authors: Yeung C.L., Cheung C.F., Wang W.M., Tsui E.

Abstract:

Narratives are invaluable assets of human lives. Due to the distinct features of narratives, they are useful for supporting human reasoning processes. However, many useful narratives become residuals in organizations or human minds nowadays. Researchers have contributed effort to investigate and improve narrative generation processes. This paper attempts to contemplate essential components in narratives and explore a computational approach to acquire and extract knowledge to generate narratives. The methodology and significant benefit for decision support are presented.

Keywords: Decision Support, Knowledge Management, Knowledge-based Systems, Narrative Generation

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Authors: Eckhard M. Ammann

Abstract:

Knowledge development in companies relies on knowledge-intensive business processes, which are characterized by a high complexity in their execution, weak structuring, communication-oriented tasks and high decision autonomy, and often the need for creativity and innovation. A foundation of knowledge development is provided, which is based on a new conception of knowledge and knowledge dynamics. This conception consists of a three-dimensional model of knowledge with types, kinds and qualities. Built on this knowledge conception, knowledge dynamics is modeled with the help of general knowledge conversions between knowledge assets. Here knowledge dynamics is understood to cover all of acquisition, conversion, transfer, development and usage of knowledge. Through this conception we gain a sound basis for knowledge management and development in an enterprise. Especially the type dimension of knowledge, which categorizes it according to its internality and externality with respect to the human being, is crucial for enterprise knowledge management and development, because knowledge should be made available by converting it to more external types. Built on this conception, a modeling approach for knowledgeintensive business processes is introduced, be it human-driven,e-driven or task-driven processes. As an example for this approach, a model of the creative activity for the renewal planning of a product is given.

Keywords: Conception of knowledge, knowledge dynamics, modeling notation, knowledge-intensive business processes.

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Authors: O. P. Rishi, Rekha Govil, Madhavi Sinha

Abstract:

Online learning with Intelligent Tutoring System (ITS) is becoming very popular where the system models the student-s learning behavior and presents to the student the learning material (content, questions-answers, assignments) accordingly. In today-s distributed computing environment, the tutoring system can take advantage of networking to utilize the model for a student for students from other similar groups. In the present paper we present a methodology where using Case Based Reasoning (CBR), ITS provides student modeling for online learning in a distributed environment with the help of agents. The paper describes the approach, the architecture, and the agent characteristics for such system. This concept can be deployed to develop ITS where the tutor can author and the students can learn locally whereas the ITS can model the students- learning globally in a distributed environment. The advantage of such an approach is that both the learning material (domain knowledge) and student model can be globally distributed thus enhancing the efficiency of ITS with reducing the bandwidth requirement and complexity of the system.

Keywords: CBR, ITS, student modeling, distributed system, intelligent agent.

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Authors: D. Salari, A. Niaei, P. Chitsaz Yazdi, M. Derakhshani, S. R. Nabavi

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This work aims to test the application of computational fluid dynamics (CFD) modeling to fixed bed catalytic cracking reactors. Studies of CFD with a fixed bed design commonly use a regular packing with N=2 to define bed geometry. CFD allows us to obtain a more accurate view of the fluid flow and heat transfer mechanisms present in fixed bed equipment. Naphtha was used as feedstock and the reactor length was 80cm. It is divided in three sections that catalyst bed packed in the middle section of the reactor. The reaction scheme was involved one primary reaction and 24 secondary reactions. Because of high CPU times in these simulations, parallel processing have been used. In this study the coke formation process in fixed bed and empty tube reactor was simulated and coke in these reactors are compared. In addition, the effect of steam ratio and feed flow rate on coke formation was investigated.

Keywords: Coke Formation, CFD Simulation, Fixed Bed, Catalyitic Cracking.

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Authors: Thomas M. Prinz Wilhelm R. Rossak, Kai Gebhardt

Abstract:

A straightforward and intuitive combination of single simulations into an aggregated master-simulation is not trivial. There are lots of problems, which trigger-specific difficulties during the modeling and execution of such a simulation. In this paper we identify these problems and aim to solve them by mapping the task to the field of multi agent systems. The solution is a new meta-model named AGENTMAP, which is able to mitigate most of the problems and to support intuitive modeling at the same time. This meta-model will be introduced and explained on basis of an example from the e-commerce domain.

Keywords: Multi Agent System, Agent-based Simulation, Distributed Systems, Meta-models.

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Authors: Farooq A. Al-Sheikh, Ali Elkamel, William A. Anderson

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A fluidized catalytic cracking unit (FCCU) is one of the effective units in many refineries. Modeling and optimization of FCCU were done by many researchers in past decades, but in this research, comparison between post- and oxy-combustion was studied in the regenerator-FCCU. Therefore, a simplified mathematical model was derived by doing mass/heat balances around both reactor and regenerator. A state space analysis was employed to show effects of the flow rates variables such as air, feed, spent catalyst, regenerated catalyst and flue gas on the output variables. The main aim of studying dynamic responses is to figure out the most influencing variables that affect both reactor/regenerator temperatures; also, finding the upper/lower limits of the influencing variables to ensure that temperatures of the reactors and regenerator work within normal operating conditions. Therefore, those values will be used as side constraints in the optimization technique to find appropriate operating regimes. The objective functions were modeled to be maximizing the energy in the reactor while minimizing the energy consumption in the regenerator. In conclusion, an oxy-combustion process can be used instead of a post-combustion one.

Keywords: FCCU modeling, optimization, oxy-combustion post-combustion.

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Authors: Mohammad Javad Mollakazemi, Farhad Asadi, Aref Ghafouri

Abstract:

Performance of different filtering approaches depends on modeling of dynamical system and algorithm structure. For modeling and smoothing the data the evaluation of posterior distribution in different filtering approach should be chosen carefully. In this paper different filtering approaches like filter KALMAN, EKF, UKF, EKS and smoother RTS is simulated in some trajectory tracking of path and accuracy and limitation of these approaches are explained. Then probability of model with different filters is compered and finally the effect of the noise variance to estimation is described with simulations results.

Keywords: Gaussian approximation, KALMAN smoother, Parameter estimation.

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Authors: Mohamed Aymen Slim, Afef Abdelkrim, Mohamed Benrejeb

Abstract:

The handwriting is a physical demonstration of a complex cognitive process learnt by man since his childhood. People with disabilities or suffering from various neurological diseases are facing so many difficulties resulting from problems located at the muscle stimuli (EMG) or signals from the brain (EEG) and which arise at the stage of writing. The handwriting velocity of the same writer or different writers varies according to different criteria: age, attitude, mood, writing surface, etc. Therefore, it is interesting to reconstruct an experimental basis records taking, as primary reference, the writing speed for different writers which would allow studying the global system during handwriting process. This paper deals with a new approach of the handwriting system modeling based on the velocity criterion through the concepts of artificial neural networks, precisely the Radial Basis Functions (RBF) neural networks. The obtained simulation results show a satisfactory agreement between responses of the developed neural model and the experimental data for various letters and forms then the efficiency of the proposed approaches.

Keywords: ElectroMyoGraphic (EMG) signals, Experimental approach, Handwriting process, Radial Basis Functions (RBF) neural networks, Velocity Modeling.

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Authors: Israt Jahan Eshita

Abstract:

Flows developed between two parallel disks have many engineering applications. Two types of non-swirling flows can be generated in such a domain. One is purely source flow in disc type domain (outward flow). Other is purely sink flow in disc type domain (inward flow). This situation often appears in some turbo machinery components such as air bearings, heat exchanger, radial diffuser, vortex gyroscope, disc valves, and viscosity meters. The main goal of this paper is to show the mesh convergence, because mesh convergence saves time, and economical to run and increase the efficiency of modeling for both sink and source flow. Then flow field is resolved using a very fine mesh near-wall, using enhanced wall treatment. After that we are going to compare this flow using standard k-epsilon, RNG k-epsilon turbulence models. Lastly compare some experimental data with numerical solution for sink flow. The good agreement of numerical solution with the experimental works validates the current modeling.

Keywords: Hydraulic diameter, k-epsilon model, meshes convergence, Reynolds number, RNG model, sink flow, source flow and wall y+.

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Authors: Hataitep Wongsuwarn, Djitt Laowattana

Abstract:

This paper summaries basic principles and concepts of intelligent controls, implemented in humanoid robotics as well as recent algorithms being devised for advanced control of humanoid robots. Secondly, this paper presents a new approach neuro-fuzzy system. We have included some simulating results from our computational intelligence technique that will be applied to our humanoid robot. Subsequently, we determine a relationship between joint trajectories and located forces on robot-s foot through a proposed neuro-fuzzy technique.

Keywords: Biped Robot, Computational Intelligence, Static and Dynamic Walking, Gait Synthesis, Neuro-Fuzzy System.

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Authors: M. Kassim, M. Ismail, K. Jumari, M.I Yusof

Abstract:

this paper presented a survey analysis subjected on network bandwidth management from published papers referred in IEEE Explorer database in three years from 2009 to 2011. Network Bandwidth Management is discussed in today-s issues for computer engineering applications and systems. Detailed comparison is presented between published papers to look further in the IP based network critical research area for network bandwidth management. Important information such as the network focus area, a few modeling in the IP Based Network and filtering or scheduling used in the network applications layer is presented. Many researches on bandwidth management have been done in the broad network area but fewer are done in IP Based network specifically at the applications network layer. A few researches has contributed new scheme or enhanced modeling but still the issue of bandwidth management still arise at the applications network layer. This survey is taken as a basic research towards implementations of network bandwidth management technique, new framework model and scheduling scheme or algorithm in an IP Based network which will focus in a control bandwidth mechanism in prioritizing the network traffic the applications layer.

Keywords: Bandwidth Management (BM), IP Based network, modeling, algorithm, internet traffic, network Management, Quality of Service (QoS).

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Authors: Lan Luo

Abstract:

In China’s construction industry, it is a normal practice to separately subcontract the decoration engineering part from construction engineering, and Building Information Modeling (BIM) is also done separately. Application of BIM in decoration engineering should be integrated with other disciplines, but Chinese current practice makes this very difficult and complicated. Currently, there are three barriers in the auditing of BIM application in decoration engineering in China: heavy workload; scarcity of qualified professionals; and lack of literature concerning audit contents, standards, and methods. Therefore, it is significant to perform research on what (contents) should be evaluated, in which phase, and by whom (professional qualifications) in BIM application in decoration construction so that the application of BIM can be promoted in a better manner. Based on this consideration, four principles of BIM auditing are proposed: Comprehensiveness of information, accuracy of data, aesthetic attractiveness of appearance, and scheme optimization. In the model audit, three methods should be used: Collision, observation, and contrast. In addition, BIM auditing at six stages is discussed and a checklist for work items and results to be submitted is proposed. This checklist can be used for reference by decoration project participants.

Keywords: Audit, evaluation, dimensions, methods, standards, building information modeling application, decoration engineering projects.

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Authors: L. Hammadi, D. Boukhaloua

Abstract:

In this study, a numerical model was developed to predict cavitation phenomena around a NACA0009 profile. The equations of the Rayleigh-Plesset and modified Rayleigh-Plesset are used to modeling the cavitation by bubble around a NACA0009 profile. The study shows that the distributions of pressures around extrados and intrados of profile for angle of incidence equal zero are the same. The study also shows that the increase in the angle of incidence makes it possible to differentiate the pressures on the intrados and the extrados.

Keywords: Cavitation, NACA0009 profile, flow, pressure coefficient.

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Authors: M. Mousavi-Daramoroudi, H. Yousefnia, F. Abbasi-Davani, S. Zolghadri

Abstract:

In this study, ¹⁷⁷Lu-DOTATOC was prepared under optimized conditions (radiochemical purity: > 99%, radionuclidic purity: > 99%). The percentage of injected dose per gram (%ID/g) was calculated for organs up to 168 h post injection. Compartmental model was applied to mathematical description of the drug behaviour in tissue at different times. The biodistribution data showed the significant excretion of the radioactivity from the kidneys. The adrenal and pancreas, as major expression sites for somatostatin receptor (SSTR), had significant uptake. A pharmacokinetic model of ¹⁷⁷Lu-DOTATOC was presented by compartmental analysis which demonstrates the behavior of the complex.

Keywords: Biodistribution, compartmental modeling, 177Lu, octreotide.

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Authors: Chanin Park, Sundarapandian Thangapandian, Yuno Lee, Minky Son, Shalini John, Young-sik Sohn, Keun Woo Lee

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Hypertension is characterized with stress on the heart and blood vessels thus increasing the risk of heart attack and renal diseases. The Renin angiotensin system (RAS) plays a major role in blood pressure control. Renin is the enzyme that controls the RAS at the rate-limiting step. Our aim is to develop new drug-like leads which can inhibit renin and thereby emerge as therapeutics for hypertension. To achieve this, molecular dynamics (MD) simulation and receptor-based pharmacophore modeling were implemented, and three rennin-inhibitor complex structures were selected based on IC50 value and scaffolds of inhibitors. Three pharmacophore models were generated considering conformations induced by inhibitor. The compounds mapped to these models were selected and subjected to drug-like screening. The identified hits were docked into the active site of renin. Finally, hit1 satisfying the binding mode and interaction energy was selected as possible lead candidate to be used in novel renin inhibitors.

Keywords: Renin inhibitor, Molecular dynamics simulation, Structure-based pharmacophore modeling

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