Search results for: molecular dynamics method

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: L. Heidari, M. Jalili Ghazizade

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In recent years, different petrochemical complexes have been established to produce aromatic compounds. Among them, Nouri Petrochemical Complex (NPC) is the largest producer of aromatic raw materials in the world, and is located in south of Iran. Environmental concerns have been raised in this region due to generation of different types of solid waste generated in the process of aromatics production, and subsequently, industrial waste characterization has been thoroughly considered. The aim of this study is qualitative and quantitative characterization of industrial waste generated in the aromatics production process and determination of the best method for industrial waste management. For this purpose, all generated industrial waste during the production process was determined using a checklist. Four main industrial wastes were identified as follows: spent industrial soil, spent catalyst, spent molecular sieves and spent N-formyl morpholine (NFM) solvent. The amount of heavy metals and organic compounds in these wastes were further measured in order to identify the nature and toxicity of such a dangerous compound. Then industrial wastes were classified based on lab analysis results as well as using different international lists of hazardous waste identification such as EPA, UNEP and Basel Convention. Finally, the best method of waste disposal is selected based on environmental, economic and technical aspects. 

Keywords: Spent industrial soil, spent molecular sieve, spent normal ¬formyl -morpholine solvent.

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Authors: N. H. Adenan, M. S. M. Noorani

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River flow prediction is an essential tool to ensure proper management of water resources and the optimal distribution of water to consumers. This study presents an analysis and prediction by using nonlinear prediction method with monthly river flow data for Tanjung Tualang from 1976 to 2006. Nonlinear prediction method involves the reconstruction of phase space and local linear approximation approach. The reconstruction of phase space involves the reconstruction of one-dimension (the observed 287 months of data) in a multidimensional phase space to reveal the dynamics of the system. The revenue of phase space reconstruction is used to predict the next 72 months. A comparison of prediction performance based on correlation coefficient (CC) and root mean square error (RMSE) was employed to compare prediction performance for the nonlinear prediction method, ARIMA and SVM. Prediction performance comparisons show that the prediction results using the nonlinear prediction method are better than ARIMA and SVM. Therefore, the results of this study could be used to develop an efficient water management system to optimize the allocation of water resources.

Keywords: River flow, nonlinear prediction method, phase space, local linear approximation.

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Authors: S. Mehran, S. Rouhi, F.Rouzbahani, E. Haghgoo

Abstract:

In this paper, growth and collapse of a vapour bubble generated due to a local energy input inside a rigid cylinder and in the absence of buoyancy forces is investigated using Boundary Integral Equation Method and Finite Difference Method .The fluid is treated as potential flow and Boundary Integral Equation Method is used to solve Laplace-s equation for velocity potential. Different ratios of the diameter of the rigid cylinder to the maximum radius of the bubble are considered. Results show that during the collapse phase of the bubble inside a vertical rigid cylinder, two liquid micro jets are developed on the top and bottom sides of the vapour bubble and are directed inward. It is found that by increasing the ratio of the cylinder diameter to the maximum radius of the bubble, the rate of the growth and collapse phases of the bubble increases and the life time of the bubble decreases.

Keywords: Vapour bubble, Vertical rigid cylinder, Boundaryelement method, Finite difference method, Buoyancy forces.

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Authors: Yudha Prambudia, Masaru Nakano

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Due to rapid economic growth, Indonesia's energy needs is rapidly increasing. Indonesia-s primary energy consumption has doubled in 2007 compared to 2003. Indonesia's status change from oil net-exporter to oil net-importer country recently has increased Indonesia's concern over energy security. Due to this, oil import becomes center of attention in the dynamics of Indonesia's energy security. Conventional studies addressing Indonesia's energy security have focused on energy production sector. This study explores Indonesia-s energy security considering energy import sector by modeling and simulating Indonesia-s energy-related policies using system dynamics. Simulation result of Indonesia's energy security in 2020 in Business-As-Usual scenario shows that in term of supply demand ratio, energy security will be very high, but also it poses high dependence on energy import. The Alternative scenario result shows lower energy security in term of supply demand ratio and much lower dependence on energy import. It is also found that the Alternative scenario produce lower GDP growth.

Keywords: Energy security, modeling, simulation, system dynamics.

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Authors: Javad Khazaei, Rick S. Blum

Abstract:

Distributed control is an efficient and flexible approach for coordination of multi-agent systems. One of the main challenges in designing a distributed controller is identifying the governing dynamics of the dynamical systems. Data-driven system identification is currently undergoing a revolution. With the availability of high-fidelity measurements and historical data, model-free identification of dynamical systems can facilitate the control design without tedious modeling of high-dimensional and/or nonlinear systems. This paper develops a distributed control design using consensus theory for linear and nonlinear dynamical systems using sparse identification of system dynamics. Compared with existing consensus designs that heavily rely on knowing the detailed system dynamics, the proposed model-free design can accurately capture the dynamics of the system with available measurements and input data and provide guaranteed performance in consensus and tracking problems. Heterogeneous damped oscillators are chosen as examples of dynamical system for validation purposes.

Keywords: Consensus tracking, distributed control, model-free control, sparse identification of dynamical systems.

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Authors: Mehrdad Hashemi, Mitra Behrooz Aghdam, Reza Mahdian, Ahmad Reza Kamyab

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Cytogenetic analysis still remains the gold standard method for prenatal diagnosis of trisomy 21 (Down syndrome, DS). Nevertheless, the conventional cytogenetic analysis needs live cultured cells and is too time-consuming for clinical application. In contrast, molecular methods such as FISH, QF-PCR, MLPA and quantitative Real-time PCR are rapid assays with results available in 24h. In the present study, we have successfully used a novel MGB TaqMan probe-based real time PCR assay for rapid diagnosis of trisomy 21 status in Down syndrome samples. We have also compared the results of this molecular method with corresponding results obtained by the cytogenetic analysis. Blood samples obtained from DS patients (n=25) and normal controls (n=20) were tested by quantitative Real-time PCR in parallel to standard G-banding analysis. Genomic DNA was extracted from peripheral blood lymphocytes. A high precision TaqMan probe quantitative Real-time PCR assay was developed to determine the gene dosage of DSCAM (target gene on 21q22.2) relative to PMP22 (reference gene on 17p11.2). The DSCAM/PMP22 ratio was calculated according to the formula; ratio=2 -ΔΔCT. The quantitative Real-time PCR was able to distinguish between trisomy 21 samples and normal controls with the gene ratios of 1.49±0.13 and 1.03±0.04 respectively (p value <0.001). These results represent the presence of 3 copies of target gene in DS samples Vs 2 copies in normal controls. The results of quantitative Real-time PCR were in complete agreement with results of cytogenetic analysis. This study confirms previous reports regarding successful implementation of quantitative Real-time PCR for detection of trisomy 21. However, the assay has been improved by using MGB probes and more accurate data analysis. This assay, in particular, when performed in combination with another molecular assay such as QF-PCR or MLPA, can be used as a reliable technique for rapid prenatal diagnosis of trisomy 21.

Keywords: Trisomy 21, Real-time PCR, MGB-TaqMan Probes, Gene Dosage.

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Authors: Paola Lecca

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Modeling and simulation of biochemical reactions is of great interest in the context of system biology. The central dogma of this re-emerging area states that it is system dynamics and organizing principles of complex biological phenomena that give rise to functioning and function of cells. Cell functions, such as growth, division, differentiation and apoptosis are temporal processes, that can be understood if they are treated as dynamic systems. System biology focuses on an understanding of functional activity from a system-wide perspective and, consequently, it is defined by two hey questions: (i) how do the components within a cell interact, so as to bring about its structure and functioning? (ii) How do cells interact, so as to develop and maintain higher levels of organization and functions? In recent years, wet-lab biologists embraced mathematical modeling and simulation as two essential means toward answering the above questions. The credo of dynamics system theory is that the behavior of a biological system is given by the temporal evolution of its state. Our understanding of the time behavior of a biological system can be measured by the extent to which a simulation mimics the real behavior of that system. Deviations of a simulation indicate either limitations or errors in our knowledge. The aim of this paper is to summarize and review the main conceptual frameworks in which models of biochemical networks can be developed. In particular, we review the stochastic molecular modelling approaches, by reporting the principal conceptualizations suggested by A. A. Markov, P. Langevin, A. Fokker, M. Planck, D. T. Gillespie, N. G. van Kampfen, and recently by D. Wilkinson, O. Wolkenhauer, P. S. Jöberg and by the author.

Keywords: Mathematical structure, algorithmic implementation, biochemical network models.

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Authors: Miriam Sosa-Díaz, Faustino Sánchez-Garduño

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In population dynamics the study of both, the abundance and the spatial distribution of the populations in a given habitat, is a fundamental issue a From ecological point of view, the determination of the factors influencing such changes involves important problems. In this paper a mathematical model to describe the temporal dynamic and the spatiotemporal dynamic of the interaction of three populations (pollinators, plants and herbivores) is presented. The study we present is carried out by stages: 1. The temporal dynamics and 2. The spatio-temporal dynamics. In turn, each of these stages is developed by considering three cases which correspond to the dynamics of each type of interaction. For instance, for stage 1, we consider three ODE nonlinear systems describing the pollinator-plant, plant-herbivore and plant-pollinator-herbivore, interactions, respectively. In each of these systems different types of dynamical behaviors are reported. Namely, transcritical and pitchfork bifurcations, existence of a limit cycle, existence of a heteroclinic orbit, etc. For the spatiotemporal dynamics of the two mathematical models a novel factor are introduced. This consists in considering that both, the pollinators and the herbivores, move towards those places of the habitat where the plant population density is high. In mathematical terms, this means that the diffusive part of the pollinators and herbivores equations depend on the plant population density. The analysis of this part is presented by considering pairs of populations, i. e., the pollinator-plant and plant-herbivore interactions and at the end the two mathematical model is presented, these models consist of two coupled nonlinear partial differential equations of reaction-diffusion type. These are defined on a rectangular domain with the homogeneous Neumann boundary conditions. We focused in the role played by the density dependent diffusion term into the coexistence of the populations. For both, the temporal and spatio-temporal dynamics, a several of numerical simulations are included.

Keywords: Bifurcation, heteroclinic orbits, steady state, traveling wave.

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Authors: L. Dzierzbicka-Głowacka, M. Janecki

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Dynamic of phytoplankton blooms in the Baltic Sea has been analyzed applying the numerical ecosystem model 3D CEMBS. The model consists of the hydrodynamic model (POP, version 2.1) and the ice model (CICE, version 4.0), which are imposed by the atmospheric data model (DATM7). The 3D model has an ecosystem module, activated in 2012 in the operational mode. The ecosystem model consists of 11 main variables: biomass of small-size phytoplankton and large-size phytoplankton and cyanobacteria, zooplankton biomass, dissolved and molecular detritus, dissolved oxygen concentration, as well as concentrations of nutrients, including: nitrates, ammonia, phosphates and silicates. The 3D-CEMBS model is an effective tool for solving problems related to phytoplankton blooms dynamic in the Baltic Sea

Keywords: Ecosystem model, phytoplankton, Baltic Sea

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Authors: Chanchal Saha, Huynh Trung Luong, M. H. Aziz, Tharinan Rattanalert

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Now-a-days, numbers of simulation software are being used all over the world to solve Computational Fluid Dynamics (CFD) related problems. In this present study, a commercial CFD simulation software namely STAR-CCM+ is applied to analyze the airflow characteristics inside a 2.5" hard disk drive. Each step of the software is described adequately to obtain the output and the data are verified with the theories to justify the robustness of the simulation outcome. This study gives an insight about the accuracy level of the CFD simulation software to compute CFD related problems although it largely depends upon the computer speed. Also this study will open avenues for further research.

Keywords: Computational fluid dynamics, Hard disk drive, Meshing, Recirculation filter, and Filter physics parameter.

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Authors: Dong Xie, Jun Zhao, Yiming Weng

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The objective of this study was to synthesize and characterize the poly(alkenoic acid)s with different molecular structures, use these polymers to formulate a dental cement restorative, and study the effect of molecular structures on reaction kinetics, viscosity, and mechanical strengths of the formed polymers and cement restoratives. In this study, poly(alkenoic acid)s with different molecular structures were synthesized. The purified polymers were formulated with commercial Fuji II LC glass fillers to form the experimental cement restoratives. The reaction kinetics was studied via 1HNMR spectroscopy. The formed restoratives were evaluated using compressive strength, diametral tensile strength, flexural strength, hardness and wear-resistance tests. Specimens were conditioned in distilled water at 37oC for 24 h prior to testing. Fuji II LC restorative was used as control. The results show that the higher the arm number and initiator concentration, the faster the reaction was. It was also found that the higher the arm number and branching that the polymer had, the lower the viscosity of the polymer in water and the lower the mechanical strengths of the formed restorative. The experimental restoratives were 31-53% in compressive strength, 37- 55% in compressive modulus, 80-126% in diametral tensile strength, 76-94% in flexural strength, 4-21% in fracture toughness and 53-96% in hardness higher than Fuji II LC. For wear test, the experimental restoratives were only 5.4-13% of abrasive and 6.4-12% of attritional wear depths of Fuji II LC in each wear cycle. The aging study also showed that all the experimental restoratives increased their strength continuously during 30 days, unlike Fuji II LC. It is concluded that polymer molecular structures have significant and positive impact on mechanical properties of dental cement restoratives.

Keywords: Poly(alkenoic acid)s, molecular structures, dental cement, mechanical strength.

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Authors: Shuenn-Yih Chang, Chiu-Li Huang

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Three structure-dependent integration methods have been developed for solving equations of motion, which are second-order ordinary differential equations, for structural dynamics and earthquake engineering applications. Although they generally have the same numerical properties, such as explicit formulation, unconditional stability and second-order accuracy, a different performance is found in solving the free vibration response to either linear elastic or nonlinear systems with high frequency modes. The root cause of this different performance in the free vibration responses is analytically explored herein. As a result, it is verified that a weak instability is responsible for the different performance of the integration methods. In general, a weak instability will result in an inaccurate solution or even numerical instability in the free vibration responses of high frequency modes. As a result, a weak instability must be prohibited for time integration methods.

Keywords: Dynamic analysis, high frequency, integration method, overshoot, weak instability.

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Authors: C. E. Madubueze, S. C. Madubueze, S. Ajama

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Cholera is a disease that is predominately common in developing countries due to poor sanitation and overcrowding population. In this paper, a deterministic model for the dynamics of cholera is developed and control measures such as health educational message, therapeutic treatment, and vaccination are incorporated in the model. The effective reproduction number is computed in terms of the model parameters. The existence and stability of the equilibrium states, disease free and endemic equilibrium states are established and showed to be locally and globally asymptotically stable when R0 < 1 and R0 > 1 respectively. The existence of backward bifurcation of the model is investigated. Furthermore, numerical simulation of the model developed is carried out to show the impact of the control measures and the result indicates that combined control measures will help to reduce the spread of cholera in the population.

Keywords: Backward bifurcation, cholera, equilibrium, dynamics, stability.

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Authors: Venny, S. Gan, H. K. Ng

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The performance of modified Fenton (MF) treatment to promote PAH oxidation in artificially contaminated soil was investigated in packed soil column with a hydrogen peroxide (H2O2) delivery system simulating in situ injection. Soil samples were spiked with phenanthrene (low molecular weight PAH) and fluoranthene (high molecular weight PAH) to an initial concentration of 500 mg/kg dried soil each. The effectiveness of process parameters H2O2/soil, iron/soil, chelating agent/soil weight ratios and reaction time were studied using a 24 three level factorial design experiments. Statistically significant quadratic models were developed using Response Surface Methodology (RSM) for degrading PAHs from the soil samples. Optimum operating condition was achieved at mild range of H2O2/soil, iron/soil and chelating agent/soil weight ratios, indicating cost efficient method for treating highly contaminated lands.

Keywords: Fenton, polycyclic aromatic hydrocarbon, chelate, response surface methodology

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Authors: José Carlos Rodríguez, Mario Gómez, Medardo Serna

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This paper analyses managing higher education institutions in emerging economies. The paper investigates the case of postgraduate studies development at public universities. In so doing, it adopts the complex theory approach to evaluate how postgraduate studies have evolved in these countries. The investigation suggests that the postgraduate studies sector at public universities can be seen as a complex adaptive system (CAS). Therefore, the paper adopts system dynamics (SD) methods to develop this analysis. The case of postgraduate studies at Universidad Michoacana de San Nicolás de Hidalgo in Mexico is investigated in this paper.

Keywords: Higher education institutions, complex adaptive systems, system dynamics, Mexico.

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Authors: J. Davoodi , J. Moradi

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The aim of this research was to calculate the mechanical properties of Pd3Rh and PdRh3 ordered alloys. The molecular dynamics (MD) simulation technique was used to obtain temperature dependence of the energy, the Yong modulus, the shear modulus, the bulk modulus, Poisson-s ratio and the elastic stiffness constants at the isobaric-isothermal (NPT) ensemble in the range of 100-325 K. The interatomic potential energy and force on atoms were calculated by Quantum Sutton-Chen (Q-SC) many body potential. Our MD simulation results show the effect of temperature on the cohesive energy and mechanical properties of Pd3Rh as well as PdRh3 alloys. Our computed results show good agreement with the experimental results where they have been available.

Keywords: Pd-Rh alloy; Mechanical properties; Moleculardynamics simulation

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Authors: Abolhassan Razminia, Mohammad-Ali Sadrnia

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One of the most attractive and important field of chaos theory is control of chaos. In this paper, we try to present a simple framework for chaotic motion control using the feedback linearization method. Using this approach, we derive a strategy, which can be easily applied to the other chaotic systems. This task presents two novel results: the desired periodic orbit need not be a solution of the original dynamics and the other is the robustness of response against parameter variations. The illustrated simulations show the ability of these. In addition, by a comparison between a conventional state feedback and our proposed method it is demonstrated that the introduced technique is more efficient.

Keywords: chaos, feedback linearization, robust control, periodic motion.

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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 μg/ml. 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: F. Laaouad, M. Bouguerra, A. Hafaifa, A. Iratni

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In this work, we treat the problems related to chemical and petrochemical plants of a certain complex process taking the centrifugal compressor as an example, a system being very complex by its physical structure as well as its behaviour (surge phenomenon). We propose to study the application possibilities of the recent control approaches to the compressor behaviour, and consequently evaluate their contribution in the practical and theoretical fields. Facing the studied industrial process complexity, we choose to make recourse to fuzzy logic for analysis and treatment of its control problem owing to the fact that these techniques constitute the only framework in which the types of imperfect knowledge can jointly be treated (uncertainties, inaccuracies, etc..) offering suitable tools to characterise them. In the particular case of the centrifugal compressor, these imperfections are interpreted by modelling errors, the neglected dynamics, no modelisable dynamics and the parametric variations. The purpose of this paper is to produce a total robust nonlinear controller design method to stabilize the compression process at its optimum steady state by manipulating the gas rate flow. In order to cope with both the parameter uncertainty and the structured non linearity of the plant, the proposed method consists of a linear steady state regulation that ensures robust optimal control and of a nonlinear compensation that achieves the exact input/output linearization.

Keywords: Compressor, Fuzzy logic, Surge control, Bilinearcontroller, Stability analysis, Nonlinear plant.

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Authors: Marco Kennemann, Steffen C. Eickemeyer, Peter Nyhuis

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Due to the growing dynamic and complexity within the market environment production enterprises in particular are faced with new logistic challenges. Moreover, it is here in this dynamic environment that the Logistic Operating Curve Theory also reaches its limits as a method for describing the correlations between the logistic objectives. In order to convert this theory into a method for dynamically monitoring productions this paper will introduce methods for reliably and quickly identifying structural changes relevant to logistics.

Keywords: Dynamics, Logistic Operating Curves, Production Logistics, Production Planning and Control

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Authors: Cláudio Santos, Madalena Araújo, Nuno Correia

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The inherent complexity in nowadays- business environments is forcing organizations to be attentive to the dynamics in several fronts. Therefore, the management of technological innovation is continually faced with uncertainty about the future. These issues lead to a need for a systemic perspective, able to analyze the consequences of interactions between different factors. The field of technology foresight has proposed methods and tools to deal with this broader perspective. In an attempt to provide a method to analyze the complex interactions between events in several areas, departing from the identification of the most strategic competencies, this paper presents a methodology based on the Delphi method and Quality Function Deployment. This methodology is applied in a sheet metal processing equipment manufacturer, as a case study.

Keywords: Competencies, Delphi Method, Quality Function Deployment, Technology Foresight.

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Authors: Quy Dang Nguyen, Reza Nakhaie Jazar

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The paper investigates vibration dynamics of tire-road separation for a quarter-car model; this separation model is developed to be close to the real situation considering the tire is able to separate from the ground plane. A set of piecewise linear mathematical models is developed and matches the in-contact and no-contact states to be considered as mother models for further investigations. The bound dynamics are numerically simulated in the time response and phase portraits. The separation analysis may determine which values of suspension parameters can delay and avoid the no-contact phenomenon, which results in improving ride comfort and eliminating the potentially dangerous oscillation. Finally, model verification is carried out in the MSC-ADAMS environment.

Keywords: Quarter-car vibrations, tire-road separation, separation analysis, separation dynamics, ride comfort, ADAMS validation.

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Authors: E. Abedi, A. Ahmadi Nadooshan, S. Salehi

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Modeling and vibration of a flexible link manipulator with tow flexible links and rigid joints are investigated which can include an arbitrary number of flexible links. Hamilton principle and finite element approach is proposed to model the dynamics of flexible manipulators. The links are assumed to be deflection due to bending. The association between elastic displacements of links is investigated, took into account the coupling effects of elastic motion and rigid motion. Flexible links are treated as Euler-Bernoulli beams and the shear deformation is thus abandoned. The dynamic behavior due to flexibility of links is well demonstrated through numerical simulation. The rigid-body motion and elastic deformations are separated by linearizing the equations of motion around the rigid body reference path. Simulation results are shown on for both position and force trajectory tracking tasks in the presence of varying parameters and unknown dynamics remarkably well. The proposed method can be used in both dynamic simulation and controller design.

Keywords: Flexible manipulator, flexible link, dynamicmodeling, end point.

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Authors: S. Yamini Sudha, Ashok Khanna

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Owing to the stringent environmental legislations, CO2 capture and sequestration is one of the viable solutions to reduce the CO2 emissions from various sources. In this context, Ionic liquids (ILs) are being investigated as suitable absorption media for CO2 capture. Due to their non-evaporative, non-toxic, and non-corrosive nature, these ILs have the potential to replace the existing solvents like aqueous amine solutions for CO2 separation technologies. Thus, the present work aims at studying the important aspects such as the interactions of CO2 molecule with different anions (F-, Br-, Cl-, NO3 -, BF4 -, PF6 -, Tf2N-, and CF3SO3 -) that are commonly used in ILs through molecular modeling. In this, the minimum energy structures have been obtained using Ab initio based calculations at MP2 (Moller-Plesset perturbation) level. Results revealed various degrees of distortion of CO2 molecule (from its linearity) with the anions studied, most likely due to the Lewis acid-base interactions between CO2 and anion. Furthermore, binding energies for the anion-CO2 complexes were also calculated. The implication of anion-CO2 interactions to the solubility of CO2 in ionic liquids is also discussed.

Keywords: CO2, Ionic liquids, capture, molecular modeling, sequestration.

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

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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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Authors: Inese Bula

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Symbolic dynamics studies dynamical systems on the basis of the symbol sequences obtained for a suitable partition of the state space. This approach exploits the property that system dynamics reduce to a shift operation in symbol space. This shift operator is a chaotic mapping. In this article we show that in the symbol space exist other chaotic mappings.

Keywords: Infinite symbol space, prefix metric, chaotic mapping, generator function, jump mapping.

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Authors: B. Baigzadeh, V.Nazarzehi, H.Khaloozadeh

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The two cart inverted pendulum system is a good bench mark for testing the performance of system dynamics and control engineering principles. Devasia introduced this system to study the asymptotic tracking problem for nonlinear systems. In this paper the problem of asymptotic tracking of the two-cart with an inverted-pendulum system to a sinusoidal reference inputs via introducing a novel method for solving finite-horizon nonlinear optimal control problems is presented. In this method, an iterative method applied to state dependent Riccati equation (SDRE) to obtain a reliable algorithm. The superiority of this technique has been shown by simulation and comparison with the nonlinear approach.

Keywords: Nonlinear optimal control, State dependent Riccatiequation, Asymptotic tracking, inverted pendulum

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Authors: Dany Ng Cheong Vee, Preethee Nunkoo Gonpot, Noor-Ul-Hacq Sookia

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In this paper, we consider the application of Extreme Value Theory as a risk measurement tool. The Value at Risk, for a set of indices, from six Stock Exchanges of Frontier markets is calculated using the Peaks over Threshold method and the performance of the model index-wise is evaluated using coverage tests and loss functions. Our results show that “fattailedness” alone of the data is not enough to justify the use of EVT as a VaR approach. The structure of the returns dynamics is also a determining factor. This approach works fine in markets which have had extremes occurring in the past thus making the model capable of coping with extremes coming up (Colombo, Tunisia and Zagreb Stock Exchanges). On the other hand, we find that indices with lower past than present volatility fail to adequately deal with future extremes (Mauritius and Kazakhstan). We also conclude that using EVT alone produces quite static VaR figures not reflecting the actual dynamics of the data.

Keywords: Extreme Value theory, Financial Crisis 2008, Frontier Markets, Value at Risk.

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Authors: Y. Yudin, T. Krasikova, Y. Dorozhko, N. Currle-Linde

Abstract:

Nowadays, HPC, Grid and Cloud systems are evolving very rapidly. However, the development of infrastructure solutions related to HPC is lagging behind. While the existing infrastructure is sufficient for simple cases, many computational problems have more complex requirements.Such computational experiments use different resources simultaneously to start a large number of computational jobs.These resources are heterogeneous. They have different purposes, architectures, performance and used software.Users need a convenient tool that allows to describe and to run complex computational experiments under conditions of HPC environment. This paper introduces a modularworkflow system called SEGL which makes it possible to run complex computational experiments under conditions of a real HPC organization. The system can be used in a great number of organizations, which provide HPC power. Significant requirements to this system are high efficiency and interoperability with the existing HPC infrastructure of the organization without any changes.

Keywords: HPC, Molecular Dynamics, Workflow Languages, Workflow Management.

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