Search results for: molecular modeling
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 2334

Search results for: molecular modeling

2214 The Role of Contextual Ontologies in Enterprise Modeling

Authors: Ahmed Arara

Abstract:

Information sharing and exchange, rather than information processing, is what characterizes information technology in the 21st century. Ontologies, as shared common understanding, gain increasing attention, as they appear as the most promising solution to enable information sharing both at a semantic level and in a machine-processable way. Domain Ontology-based modeling has been exploited to provide shareability and information exchange among diversified, heterogeneous applications of enterprises. Contextual ontologies are “an explicit specification of contextual conceptualization". That is: ontology is characterized by concepts that have multiple representations and they may exist in several contexts. Hence, contextual ontologies are a set of concepts and relationships, which are seen from different perspectives. Contextualization is to allow for ontologies to be partitioned according to their contexts. The need for contextual ontologies in enterprise modeling has become crucial due to the nature of today's competitive market. Information resources in enterprise is distributed and diversified and is in need to be shared and communicated locally through the intranet and globally though the internet. This paper discusses the roles that ontologies play in an enterprise modeling, and how ontologies assist in building a conceptual model in order to provide communicative and interoperable information systems. The issue of enterprise modeling based on contextual domain ontology is also investigated, and a framework is proposed for an enterprise model that consists of various applications.

Keywords: Contextual ontologies, Enterprise model, domainontology.

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2213 NFκB Pathway Modeling for Optimal Drug Combination Therapy on Multiple Myeloma

Authors: Huiming Peng, Jianguo Wen, Hongwei Li, Jeff Chang, Xiaobo Zhou

Abstract:

NFκB activation plays a crucial role in anti-apoptotic responses in response to the apoptotic signaling during tumor necrosis factor (TNFa) stimulation in Multiple Myeloma (MM). Although several drugs have been found effective for the treatment of MM by mainly inhibiting NFκB pathway, there are no any quantitative or qualitative results of comparison assessment on inhibition effect between different single drugs or drug combinations. Computational modeling is becoming increasingly indispensable for applied biological research mainly because it can provide strong quantitative predicting power. In this study, a novel computational pathway modeling approach is employed to comparably assess the inhibition effects of specific single drugs and drug combinations on the NFκB pathway in MM, especially the prediction of synergistic drug combinations.

Keywords: Computational modeling, drug combination, inhibition effect, multiple myeloma, NFkB pathway.

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2212 Hybrid Modeling and Optimal Control of a Two-Tank System as a Switched System

Authors: H. Mahboubi, B. Moshiri, A. Khaki Seddigh

Abstract:

In the past decade, because of wide applications of hybrid systems, many researchers have considered modeling and control of these systems. Since switching systems constitute an important class of hybrid systems, in this paper a method for optimal control of linear switching systems is described. The method is also applied on the two-tank system which is a much appropriate system to analyze different modeling and control techniques of hybrid systems. Simulation results show that, in this method, the goals of control and also problem constraints can be satisfied by an appropriate selection of cost function.

Keywords: Hybrid systems, optimal control, switched systems, two-tank system

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2211 Investigation about Mechanical Equipment Needed to Break the Molecular Bonds of Heavy Oil by Using Hydrodynamic Cavitation

Authors: Mahdi Asghari

Abstract:

The cavitation phenomenon is the formation and production of micro-bubbles and eventually the bursting of the micro-bubbles inside the liquid fluid, which results in localized high pressure and temperature, causing physical and chemical fluid changes. This pressure and temperature are predicted to be 2000 atmospheres and 5000 °C, respectively. As a result of small bubbles bursting from this process, temperature and pressure increase momentarily and locally, so that the intensity and magnitude of these temperatures and pressures provide the energy needed to break the molecular bonds of heavy compounds such as fuel oil. In this paper, we study the theory of cavitation and the methods of cavitation production by acoustic and hydrodynamic methods and the necessary mechanical equipment and reactors for industrial application of the hydrodynamic cavitation method to break down the molecular bonds of the fuel oil and convert it into useful and economical products.

Keywords: Cavitation, hydrodynamic cavitation, cavitation reactor, fuel oil.

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2210 Phase Transition and Molecular Polarizability Studies in Liquid Crystalline Mixtures

Authors: M. Shahina, K. Fakruddin, C. M. Subhan, S. Rangappa

Abstract:

In this work, two mixtures with equal concentrations of 1) 4ꞌ-(6-(4-(pentylamino) methyl)-3-hydroxyphenoxy) hexyloxy) biphenyl-4-carbonitrile+-4-((4-(hexyloxy) benzylidene) amino) phenyl 4-butoxy benzoate and 2) 4ꞌ - (6-(4-(hexylamino) methyl)-3-hydroxyphenoxy) hexyloxy) biphenyl-4-carbonitrile+-4-((4-(octyloxy) benzylidene) amino) phenyl 4-butoxy benzoate, have been prepared. The transition temperature and optical texture are observed by using thermal microscopy. Density and birefringence studies are carried out on the above liquid crystalline mixtures. Using density and refractive indices data, the molecular polarizabilities are evaluated by using well-known Vuks and Neugebauer models. The molecular polarizability is also evaluated theoretically by Lippincott δ function model. The results reveal that the polarizability values are same in both experimental and theoretical methods.

Keywords: Liquid crystals, optical textures, transition temperature, birefringence, polarizability.

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2209 Artificial Neural Networks Modeling in Water Resources Engineering: Infrastructure and Applications

Authors: M. R. Mustafa, M. H. Isa, R. B. Rezaur

Abstract:

The use of artificial neural network (ANN) modeling for prediction and forecasting variables in water resources engineering are being increasing rapidly. Infrastructural applications of ANN in terms of selection of inputs, architecture of networks, training algorithms, and selection of training parameters in different types of neural networks used in water resources engineering have been reported. ANN modeling conducted for water resources engineering variables (river sediment and discharge) published in high impact journals since 2002 to 2011 have been examined and presented in this review. ANN is a vigorous technique to develop immense relationship between the input and output variables, and able to extract complex behavior between the water resources variables such as river sediment and discharge. It can produce robust prediction results for many of the water resources engineering problems by appropriate learning from a set of examples. It is important to have a good understanding of the input and output variables from a statistical analysis of the data before network modeling, which can facilitate to design an efficient network. An appropriate training based ANN model is able to adopt the physical understanding between the variables and may generate more effective results than conventional prediction techniques.

Keywords: ANN, discharge, modeling, prediction, sediment,

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2208 Modeling UWSN Simulators – A Taxonomy

Authors: Christhu Raj, Rajeev Sukumaran

Abstract:

In this research article of modeling Underwater Wireless Sensor Network Simulators, we provide a comprehensive overview of the various currently available simulators used in UWSN modeling. In this work, we compare their working environment, software platform, simulation language, key features, limitations and corresponding applications. Based on extensive experimentation and performance analysis, we provide their efficiency for specific applications. We have also provided guidelines for developing protocols in different layers of the protocol stack, and finally these parameters are also compared and tabulated. This analysis is significant for researchers and designers to find the right simulator for their research activities.

Keywords: Underwater Wireless Sensor networks (UWSN), SUNSET, NS2, OPNET, WOSS, DESERT, RECORDS, Aqua- Sim, Aqua- Net Mate.

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2207 A Timed and Colored Petri Nets for Modeling and Verifying Cloud System Elasticity

Authors: W. Louhichi, M.Berrima, N. Ben Rajeb Robbana

Abstract:

Elasticity is the essential property of cloud computing. As the name suggests, it constitutes the ability of a cloud system to adjust resource provisioning in relation to fluctuating workloads. There are two types of elasticity operations, vertical and horizontal. In this work, we are interested in horizontal scaling, which is ensured by two mechanisms; scaling in and scaling out. Following the sizing of the system, we can adopt scaling in the event of over-supply and scaling out in the event of under-supply. In this paper, we propose a formal model, based on temporized and colored Petri nets (TdCPNs), for the modeling of the duplication and the removal of a virtual machine from a server. This model is based on formal Petri Nets (PNs) modeling language. The proposed models are edited, verified, and simulated with two examples implemented in colored Petri nets (CPNs)tools, which is a modeling tool for colored and timed PNs.

Keywords: Cloud computing, elasticity, elasticity controller, petri nets, scaling in, scaling out.

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2206 Dynamic Modeling and Simulation of Threephase Small Power Induction Motor

Authors: Nyein Nyein Soe, Thet Thet Han Yee, Soe Sandar Aung

Abstract:

This paper is proposed the dynamic simulation of small power induction motor based on Mathematical modeling. The dynamic simulation is one of the key steps in the validation of the design process of the motor drive systems and it is needed for eliminating inadvertent design mistakes and the resulting error in the prototype construction and testing. This paper demonstrates the simulation of steady-state performance of induction motor by MATLAB Program Three phase 3 hp induction motor is modeled and simulated with SIMULINK model.

Keywords: Squirrel cage induction motor, modeling andsimulation, MATLAB software, torque, speed.

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2205 A Novel Method for Behavior Modeling in Uncertain Information Systems

Authors: Ali Haroonabadi, Mohammad Teshnehlab

Abstract:

None of the processing models in the software development has explained the software systems performance evaluation and modeling; likewise, there exist uncertainty in the information systems because of the natural essence of requirements, and this may cause other challenges in the processing of software development. By definition an extended version of UML (Fuzzy- UML), the functional requirements of the software defined uncertainly would be supported. In this study, the behavioral description of uncertain information systems by the aid of fuzzy-state diagram is crucial; moreover, the introduction of behavioral diagrams role in F-UML is investigated in software performance modeling process. To get the aim, a fuzzy sub-profile is used.

Keywords: Fuzzy System, Software Development Model, Software Performance Evaluation, UML

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2204 A General Framework for Modeling Replicated Real-Time Database

Authors: Hala Abdel hameed, Hazem M. El-Bakry, Torky Sultan

Abstract:

There are many issues that affect modeling and designing real-time databases. One of those issues is maintaining consistency between the actual state of the real-time object of the external environment and its images as reflected by all its replicas distributed over multiple nodes. The need to improve the scalability is another important issue. In this paper, we present a general framework to design a replicated real-time database for small to medium scale systems and maintain all timing constrains. In order to extend the idea for modeling a large scale database, we present a general outline that consider improving the scalability by using an existing static segmentation algorithm applied on the whole database, with the intent to lower the degree of replication, enables segments to have individual degrees of replication with the purpose of avoiding excessive resource usage, which all together contribute in solving the scalability problem for DRTDBS.

Keywords: Database modeling, Distributed database, Real time databases, Replication

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2203 Using Gaussian Process in Wind Power Forecasting

Authors: Hacene Benkhoula, Mohamed Badreddine Benabdella, Hamid Bouzeboudja, Abderrahmane Asraoui

Abstract:

The wind is a random variable difficult to master, for this, we developed a mathematical and statistical methods enable to modeling and forecast wind power. Gaussian Processes (GP) is one of the most widely used families of stochastic processes for modeling dependent data observed over time, or space or time and space. GP is an underlying process formed by unrecognized operator’s uses to solve a problem. The purpose of this paper is to present how to forecast wind power by using the GP. The Gaussian process method for forecasting are presented. To validate the presented approach, a simulation under the MATLAB environment has been given.

Keywords: Forecasting, Gaussian process, modeling, wind power.

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2202 Biaxial Buckling of Single Layer Graphene Sheet Based on Nonlocal Plate Model and Molecular Dynamics Simulation

Authors: R. Pilafkan, M. Kaffash Irzarahimi, S. F. Asbaghian Namin

Abstract:

The biaxial buckling behavior of single-layered graphene sheets (SLGSs) is studied in the present work. To consider the size-effects in the analysis, Eringen’s nonlocal elasticity equations are incorporated into classical plate theory (CLPT). A Generalized Differential Quadrature Method (GDQM) approach is utilized and numerical solutions for the critical buckling loads are obtained. Then, molecular dynamics (MD) simulations are performed for a series of zigzag SLGSs with different side-lengths and with various boundary conditions, the results of which are matched with those obtained by the nonlocal plate model to numerical the appropriate values of nonlocal parameter relevant to each type of boundary conditions.

Keywords: Biaxial buckling, single-layered graphene sheets, nonlocal elasticity, molecular dynamics simulation, classical plate theory.

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2201 Multi-Agent Based Modeling Using Multi-Criteria Decision Analysis and OLAP System for Decision Support Problems

Authors: Omar Boutkhoum, Mohamed Hanine, Tarik Agouti, Abdessadek Tikniouine

Abstract:

This paper discusses the intake of combining multi-criteria decision analysis (MCDA) with OLAP systems, to generate an integrated analysis process dealing with complex multi-criteria decision-making situations. In this context, a multi-agent modeling is presented for decision support systems by combining multi-criteria decision analysis (MCDA) with OLAP systems. The proposed modeling which consists in performing the multi-agent system (MAS) architecture, procedure and protocol of the negotiation model is elaborated as a decision support tool for complex decision-making environments. Our objective is to take advantage from the multi-agent system which distributes resources and computational capabilities across interconnected agents, and provide a problem modeling in terms of autonomous interacting component-agents. Thus, the identification and evaluation of criteria as well as the evaluation and ranking of alternatives in a decision support situation will be performed by organizing tasks and user preferences between different agents in order to reach the right decision. At the end, an illustrative example is conducted to demonstrate the function and effectiveness of our MAS modeling.

Keywords: Multidimensional Analysis, OLAP Analysis, Multi-criteria Decision Analysis, Multi-Agent System, Decision Support System.

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2200 Mechanical Modeling Issues in Optimization of Dynamic Behavior of RF MEMS Switches

Authors: Suhas K, Sripadaraja K

Abstract:

This paper details few mechanical modeling and design issues of RF MEMS switches. We concentrate on an electrostatically actuated broad side series switch; surface micromachined with a crab leg membrane. The same results are extended to any complex structure. With available experimental data and fabrication results, we present the variation in dynamic performance and compliance of the switch with reference to few design issues, which we find are critical in deciding the dynamic behavior of the switch, without compromise on the RF characteristics. The optimization of pull in voltage, transient time and resonant frequency with regard to these critical design parameters are also presented.

Keywords: Microelectromechanical Systems (MEMS), RadioFrequency MEMS, Modeling, Actuators

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2199 Molecular Dynamics Simulation of Annular Flow Boiling in a Microchannel with 70000 Atoms

Authors: D.Toghraie, A.R.Azimian

Abstract:

Molecular dynamics simulation of annular flow boiling in a nanochannel with 70000 particles is numerically investigated. In this research, an annular flow model is developed to predict the superheated flow boiling heat transfer characteristics in a nanochannel. To characterize the forced annular boiling flow in a nanochannel, an external driving force F ext ranging from 1to12PN (PN= Pico Newton) is applied along the flow direction to inlet fluid particles during the simulation. Based on an annular flow model analysis, it is found that saturation condition and superheat degree have great influences on the liquid-vapor interface. Also, the results show that due to the relatively strong influence of surface tension in small channel, the interface between the liquid film and vapor core is fairly smooth, and the mean velocity along the stream-wise direction does not change anymore.

Keywords: Lennard-Jones Potential, Molecular DynamicsSimulation, Periodic Boundary Conditions (PBC), Non-EquilibriumMolecular Dynamics (NEMD), Annular Flow Boiling

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2198 Monomial Form Approach to Rectangular Surface Modeling

Authors: Taweechai Nuntawisuttiwong, Natasha Dejdumrong

Abstract:

Geometric modeling plays an important role in the constructions and manufacturing of curve, surface and solid modeling. Their algorithms are critically important not only in the automobile, ship and aircraft manufacturing business, but are also absolutely necessary in a wide variety of modern applications, e.g., robotics, optimization, computer vision, data analytics and visualization. The calculation and display of geometric objects can be accomplished by these six techniques: Polynomial basis, Recursive, Iterative, Coefficient matrix, Polar form approach and Pyramidal algorithms. In this research, the coefficient matrix (simply called monomial form approach) will be used to model polynomial rectangular patches, i.e., Said-Ball, Wang-Ball, DP, Dejdumrong and NB1 surfaces. Some examples of the monomial forms for these surface modeling are illustrated in many aspects, e.g., construction, derivatives, model transformation, degree elevation and degress reduction.

Keywords: Monomial form, rectangular surfaces, CAGD curves, monomial matrix applications.

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2197 Universal Kinetic Modeling of RAFT Polymerization using Moment Equations

Authors: Mehdi Salami-Kalajahi, Pejman Ganjeh-Anzabi, Vahid Haddadi-Asl, Mohammad Najafi

Abstract:

In the following text, we show that by introducing universal kinetic scheme, the origin of rate retardation and inhibition period which observed in dithiobenzoate-mediated RAFT polymerization can be described properly. We develop our model by utilizing the method of moments, then we apply our model to different monomer/RAFT agent systems, both homo- and copolymerization. The modeling results are in an excellent agreement with experiments and imply the validity of universal kinetic scheme, not only for dithiobenzoate-mediated systems, but also for different types of monomer/RAFT agent ones.

Keywords: RAFT Polymerization, Mechanism, Kinetics, Moment Equations, Modeling.

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2196 Context Modeling and Context-Aware Service Adaptation for Pervasive Computing Systems

Authors: Moeiz Miraoui, Chakib Tadj, Chokri ben Amar

Abstract:

Devices in a pervasive computing system (PCS) are characterized by their context-awareness. It permits them to provide proactively adapted services to the user and applications. To do so, context must be well understood and modeled in an appropriate form which enhance its sharing between devices and provide a high level of abstraction. The most interesting methods for modeling context are those based on ontology however the majority of the proposed methods fail in proposing a generic ontology for context which limit their usability and keep them specific to a particular domain. The adaptation task must be done automatically and without an explicit intervention of the user. Devices of a PCS must acquire some intelligence which permits them to sense the current context and trigger the appropriate service or provide a service in a better suitable form. In this paper we will propose a generic service ontology for context modeling and a context-aware service adaptation based on a service oriented definition of context.

Keywords: Pervasive computing system, context, contextawareness, service, context modeling, ontology, adaptation, machine learning.

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2195 Building Information Modeling-Based Approach for Automatic Quantity Take-off and Cost Estimation

Authors: Lo Kar Yin, Law Ka Mei

Abstract:

Architectural, engineering, construction and operations (AECO) industry practitioners have been well adapting to the dynamic construction market from the fundamental training of its disciplines. As further triggered by the pandemic since 2019, great steps are taken in virtual environment and the best collaboration is strived with project teams without boundaries. With adoption of Building Information Modeling-based approach and qualitative analysis, this paper is to review quantity take-off (QTO) and cost estimation process through modeling techniques in liaison with suppliers, fabricators, subcontractors, contractors, designers, consultants and services providers in the construction industry value chain for automatic project cost budgeting, project cost control and cost evaluation on design options of in-situ reinforced-concrete construction and Modular Integrated Construction (MiC) at design stage, variation of works and cash flow/spending analysis at construction stage as far as practicable, with a view to sharing the findings for enhancing mutual trust and co-operation among AECO industry practitioners. It is to foster development through a common prototype of design and build project delivery method in NEC4 Engineering and Construction Contract (ECC) Options A and C.

Keywords: Building Information Modeling, cost estimation, quantity take-off, modeling techniques.

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2194 Cosastudio: A Software Architecture Modeling Tool

Authors: Adel Smeda, Adel Alti, Mourad Oussalah, Abdallah Boukerram

Abstract:

A key aspect of the design of any software system is its architecture. An architecture description provides a formal model of the architecture in terms of components and connectors and how they are composed together. COSA (Component-Object based Software Structures), is based on object-oriented modeling and component-based modeling. The model improves the reusability by increasing extensibility, evolvability, and compositionality of the software systems. This paper presents the COSA modelling tool which help architects the possibility to verify the structural coherence of a given system and to validate its semantics with COSA approach.

Keywords: Software Architecture, Architecture Description Languages, UML, Components, Connectors.

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2193 Dynamic Measurement System Modeling with Machine Learning Algorithms

Authors: Changqiao Wu, Guoqing Ding, Xin Chen

Abstract:

In this paper, ways of modeling dynamic measurement systems are discussed. Specially, for linear system with single-input single-output, it could be modeled with shallow neural network. Then, gradient based optimization algorithms are used for searching the proper coefficients. Besides, method with normal equation and second order gradient descent are proposed to accelerate the modeling process, and ways of better gradient estimation are discussed. It shows that the mathematical essence of the learning objective is maximum likelihood with noises under Gaussian distribution. For conventional gradient descent, the mini-batch learning and gradient with momentum contribute to faster convergence and enhance model ability. Lastly, experimental results proved the effectiveness of second order gradient descent algorithm, and indicated that optimization with normal equation was the most suitable for linear dynamic models.

Keywords: Dynamic system modeling, neural network, normal equation, second order gradient descent.

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2192 Evaluation of Minimization of Moment Ratio Method by Physical Modeling

Authors: Amin Eslami, Jafar Bolouri Bazaz

Abstract:

Under active stress conditions, a rigid cantilever retaining wall tends to rotate about a pivot point located within the embedded depth of the wall. For purely granular and cohesive soils, a methodology was previously reported called minimization of moment ratio to determine the location of the pivot point of rotation. The usage of this new methodology is to estimate the rotational stability safety factor. Moreover, the degree of improvement required in a backfill to get a desired safety factor can be estimated by the concept of the shear strength demand. In this article, the accuracy of this method for another type of cantilever walls called Contiguous Bored Pile (CBP) retaining wall is evaluated by using physical modeling technique. Based on observations, the results of moment ratio minimization method are in good agreement with the results of the carried out physical modeling.

Keywords: Cantilever Retaining Wall, Physical Modeling, Minimization of Moment Ratio Method, Pivot Point.

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2191 Ultrasound Mechanical Index as a Parameter Affecting of the Ability of Proliferation of Cells

Authors: Z. Hormozi Moghaddam, M. Mokhtari-Dizaji, M. Movahedin, M. E. Ravari

Abstract:

Mechanical index (MI) is used for quantifying acoustic cavitation and the relationship between acoustic pressure and the frequency. In this study, modeling of the MI was applied to provide treatment protocol and to understand the effective physical processes on reproducibility of stem cells. The acoustic pressure and MI equations are modeled and solved to estimate optimal MI for 28, 40, 150 kHz and 1 MHz frequencies. Radial and axial acoustic pressure distribution was extracted. To validate the results of the modeling, the acoustic pressure in the water and near field depth was measured by a piston hydrophone. Results of modeling and experiments show that the model is consistent well to experimental results with 0.91 and 0.90 correlation of coefficient (p<0.05) for 1 MHz and 40 kHz. Low intensity ultrasound with 0.40 MI is more effective on the proliferation rate of the spermatogonial stem cells during the seven days of culture, in contrast, high MI has a harmful effect on the spermatogonial stem cells. This model provides proper treatment planning in vitro and in vivo by estimating the cavitation phenomenon.

Keywords: Ultrasound, mechanical index, modeling, stem cell.

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2190 CFD Modeling of Reduction in NOX Emission Using HiTAC Technique

Authors: Abbas Khoshhal, Masoud Rahimi, Sayed Reza Shabanian, Ammar Abdulaziz Alsairafi

Abstract:

In the present study, the rate of NOx emission in a combustion chamber working in conventional combustion and High Temperature Air Combustion (HiTAC) system are examined using CFD modeling. The effect of peak temperature, combustion air temperature and oxygen concentration on NOx emission rate was undertaken. Results show that in a fixed oxygen concentration, increasing the preheated air temperature will increase the peak temperature and NOx emission rate. In addition, it was observed that the reduction of the oxygen concentration in the fixed preheated air temperature decreases the peak temperature and NOx emission rate. On the other hand, the results show that increase of preheated air temperature at various oxygen concentrations increases the NOx emission rate. However, the rate of increase in HiTAC conditions is quite lower than the conventional combustion. The modeling results show that the NOx emission rate in HiTAC combustion is 133% less than that of the conventional combustion.

Keywords: CFD Modeling, HiTAC, NOx, Combustion.

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2189 Real-Time Visual Simulation and Interactive Animation of Shadow Play Puppets Using OpenGL

Authors: Tan Kian Lam, Abdullah Zawawi bin Haji Talib, Mohd. Azam Osman

Abstract:

This paper describes a method of modeling to model shadow play puppet using sophisticated computer graphics techniques available in OpenGL in order to allow interactive play in real-time environment as well as producing realistic animation. This paper proposes a novel real-time method is proposed for modeling of puppet and its shadow image that allows interactive play of virtual shadow play using texture mapping and blending techniques. Special effects such as lighting and blurring effects for virtual shadow play environment are also developed. Moreover, the use of geometric transformations and hierarchical modeling facilitates interaction among the different parts of the puppet during animation. Based on the experiments and the survey that were carried out, the respondents involved are very satisfied with the outcomes of these techniques.

Keywords: Animation, blending, hierarchical modeling, interactive play, real-time, shadow play, visual simulation.

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2188 Dynamic Process Monitoring of an Ammonia Synthesis Fixed-Bed Reactor

Authors: Bothinah Altaf, Gary Montague, Elaine B. Martin

Abstract:

This study involves the modeling and monitoring of an ammonia synthesis fixed-bed reactor using partial least squares (PLS) and its variants. The process exhibits complex dynamic behavior due to the presence of heat recycling and feed quench. One limitation of static PLS model in this situation is that it does not take account of the process dynamics and hence dynamic PLS was used. Although it showed, superior performance to static PLS in terms of prediction, the monitoring scheme was inappropriate hence adaptive PLS was considered. A limitation of adaptive PLS is that non-conforming observations also contribute to the model, therefore, a new adaptive approach was developed, robust adaptive dynamic PLS. This approach updates a dynamic PLS model and is robust to non-representative data. The developed methodology showed a clear improvement over existing approaches in terms of the modeling of the reactor and the detection of faults.

Keywords: Ammonia synthesis fixed-bed reactor, dynamic partial least squares modeling, recursive partial least squares, robust modeling.

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2187 Molecular Dynamics Simulation of Liquid-Vapor Interface on the Solid Surface Using the GEAR-S Algorithm

Authors: D. Toghraie, A. R. Azimian

Abstract:

In this paper, the Lennard -Jones potential is applied to molecules of liquid argon as well as its vapor and platinum as solid surface in order to perform a non-equilibrium molecular dynamics simulation to study the microscopic aspects of liquid-vapor-solid interactions. The channel is periodic in x and y directions and along z direction it is bounded by atomic walls. It was found that density of the liquids near the solid walls fluctuated greatly and that the structure was more like a solid than a liquid. This indicates that the interactions of solid and liquid molecules are very strong. The resultant surface tension, liquid density and vapor density are found to be well predicted when compared with the experimental data for argon. Liquid and vapor densities were found to depend on the cutoff radius which induces the use of P3M (particle-particle particle-mesh) method which was implemented for evaluation of force and surface tension.

Keywords: Lennard-Jones Potential, Molecular DynamicsSimulation, Periodic Boundary Conditions (PBC), Non-EquilibriumMolecular Dynamics (NEMD).

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2186 Decision Tree Modeling in Emergency Logistics Planning

Authors: Yousef Abu Nahleh, Arun Kumar, Fugen Daver, Reham Al-Hindawi

Abstract:

Despite the availability of natural disaster related time series data for last 110 years, there is no forecasting tool available to humanitarian relief organizations to determine forecasts for emergency logistics planning. This study develops a forecasting tool based on identifying probability of disaster for each country in the world by using decision tree modeling. Further, the determination of aggregate forecasts leads to efficient pre-disaster planning. Based on the research findings, the relief agencies can optimize the various resources allocation in emergency logistics planning.

Keywords: Decision tree modeling, Forecasting, Humanitarian relief, emergency supply chain.

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2185 Modeling Prices of Electricity Futures at EEX

Authors: Robest Flasza, Milan Rippel, Jan Solc

Abstract:

The main aim of this paper is to develop and calibrate an econometric model for modeling prices of long term electricity futures contracts. The calibration of our model is performed on data from EEX AG allowing us to capture the specific features of German electricity market. The data sample contains several structural breaks which have to be taken into account for modeling. We model the data with an ARIMAX model which reveals high correlation between the price of electricity futures contracts and prices of LT futures contracts of fuels (namely coal, natural gas and crude oil). Besides this, also a share price index of representative electricity companies traded on Xetra, spread between 10Y and 1Y German bonds and exchange rate between EUR and USD appeared to have significant explanatory power over these futures contracts on EEX.

Keywords: electricity futures, EEX, ARIMAX, emissionallowances

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