Search results for: molecular modeling
2274 Structure Based Computational Analysis and Molecular Phylogeny of C- Phycocyanin Gene from the Selected Cyanobacteria
Authors: N. Reehana, A. Parveez Ahamed, D. Mubarak Ali, A. Suresh, R. Arvind Kumar, N. Thajuddin
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Cyanobacteria play a vital role in the production of phycobiliproteins that includes phycocyanin and phycoerythrin pigments. Phycocyanin and related phycobiliproteins have wide variety of application that is used in the food, biotechnology and cosmetic industry because of their color, fluorescent and antioxidant properties. The present study is focused to understand the pigment at molecular level in the Cyanobacteria Oscillatoria terebriformis NTRI05 and Oscillatoria foreaui NTRI06. After extraction of genomic DNA, the amplification of C-Phycocyanin gene was done with the suitable primer PCβF and PCαR and the sequencing was performed. Structural and Phylogenetic analysis was attained using the sequence to develop a molecular model.
Keywords: Cyanobacteria, C-Phycocyanin gene, Phylogenetic analysis, Structural analysis.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 30602273 Modeling and Simulation of Practical Metamaterial Structures
Authors: Ridha Salhi, Mondher Labidi, Fethi Choubani
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Metamaterials have attracted much attention in recent years because of their electromagnetic exquisite proprieties. We will present, in this paper, the modeling of three metamaterial structures by equivalent circuit model. We begin by modeling the SRR (Split Ring Resonator), then we model the HIS (High Impedance Surfaces), and finally, we present the model of the CPW (Coplanar Wave Guide). In order to validate models, we compare the results obtained by an equivalent circuit models with numerical simulation.Keywords: Metamaterials, SRR, HIS, CPW, IDC.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 17572272 Probability-Based Damage Detection of Structures Using Model Updating with Enhanced Ideal Gas Molecular Movement Algorithm
Authors: M. R. Ghasemi, R. Ghiasi, H. Varaee
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Model updating method has received increasing attention in damage detection structures based on measured modal parameters. Therefore, a probability-based damage detection (PBDD) procedure based on a model updating procedure is presented in this paper, in which a one-stage model-based damage identification technique based on the dynamic features of a structure is investigated. The presented framework uses a finite element updating method with a Monte Carlo simulation that considers the uncertainty caused by measurement noise. Enhanced ideal gas molecular movement (EIGMM) is used as the main algorithm for model updating. Ideal gas molecular movement (IGMM) is a multiagent algorithm based on the ideal gas molecular movement. Ideal gas molecules disperse rapidly in different directions and cover all the space inside. This is embedded in the high speed of molecules, collisions between them and with the surrounding barriers. In IGMM algorithm to accomplish the optimal solutions, the initial population of gas molecules is randomly generated and the governing equations related to the velocity of gas molecules and collisions between those are utilized. In this paper, an enhanced version of IGMM, which removes unchanged variables after specified iterations, is developed. The proposed method is implemented on two numerical examples in the field of structural damage detection. The results show that the proposed method can perform well and competitive in PBDD of structures.Keywords: Enhanced ideal gas molecular movement, ideal gas molecular movement, model updating method, probability-based damage detection, uncertainty quantification.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 10752271 Construction of Recombinant E.coli Expressing Fusion Protein to Produce 1,3-Propanediol
Authors: Rosarin Rujananon, Poonsuk Prasertsan, Amornrat Phongdara, Tanate Panrat, Jibin Sun, Sugima Rappert, An-Ping Zeng
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In this study, a synthetic pathway was created by assembling genes from Clostridium butyricum and Escherichia coli in different combinations. Among the genes were dhaB1 and dhaB2 from C. butyricum VPI1718 coding for glycerol dehydratase (GDHt) and its activator (GDHtAc), respectively, involved in the conversion of glycerol to 3-hydroxypropionaldehyde (3-HPA). The yqhD gene from E.coli BL21 was also included which codes for an NADPHdependent 1,3-propanediol oxidoreductase isoenzyme (PDORI) reducing 3-HPA to 1,3-propanediol (1,3-PD). Molecular modeling analysis indicated that the conformation of fusion protein of YQHD and DHAB1 was favorable for direct molecular channeling of the intermediate 3-HPA. According to the simulation results, the yqhD and dhaB1 gene were assembled in the upstream of dhaB2 to express a fusion protein, yielding the recombinant strain E. coliBL21 (DE3)//pET22b+::yqhD-dhaB1_dhaB2 (strain BP41Y3). Strain BP41Y3 gave 10-fold higher 1,3-PD concentration than E. coliBL21 (DE3)//pET22b+::yqhD-dhaB1_dhaB2 (strain BP31Y2) expressing the recombinant enzymes simultaneously but in a non-fusion mode. This is the first report using a gene fusion approach to enhance the biological conversion of glycerol to the value added compound 1,3- PD.Keywords: Recombinant E.coli, 1, 3-propanediol, glycerol, fusion protein.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 20142270 3DARModeler: a 3D Modeling System in Augmented Reality Environment
Authors: Trien V. Do, Jong-Weon Lee
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This paper describes a 3D modeling system in Augmented Reality environment, named 3DARModeler. It can be considered a simple version of 3D Studio Max with necessary functions for a modeling system such as creating objects, applying texture, adding animation, estimating real light sources and casting shadows. The 3DARModeler introduces convenient, and effective human-computer interaction to build 3D models by combining both the traditional input method (mouse/keyboard) and the tangible input method (markers). It has the ability to align a new virtual object with the existing parts of a model. The 3DARModeler targets nontechnical users. As such, they do not need much knowledge of computer graphics and modeling techniques. All they have to do is select basic objects, customize their attributes, and put them together to build a 3D model in a simple and intuitive way as if they were doing in the real world. Using the hierarchical modeling technique, the users are able to group several basic objects to manage them as a unified, complex object. The system can also connect with other 3D systems by importing and exporting VRML/3Ds Max files. A module of speech recognition is included in the system to provide flexible user interfaces.Keywords: 3D Modeling, Augmented Reality, GeometricModeling, Virtual Reality
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 26412269 Molecular Dynamics of Fatty Acid Interacting with Carbon Nanotube as Selective Device
Authors: David L. Azevedo, Jordan Del Nero
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In this paper we study a system composed by carbon nanotube (CNT) and bundle of carbon nanotube (BuCNT) interacting with a specific fatty acid as molecular probe. Full system is represented by open nanotube (or nanotubes) and the linoleic acid (LA) relaxing due the interaction with CNT and BuCNT. The LA has in his form an asymmetric shape with COOH termination provoking a close BuCNT interaction mainly by van der Waals force field. The simulations were performed by classical molecular dynamics with standard parameterizations. Our results show that these BuCNT and CNT are dynamically stable and it shows a preferential interaction position with LA resulting in three features: (i) when the LA is interacting with CNT and BuCNT (including both termination, CH2 or COOH), the LA is repelled; (ii) when the LA terminated with CH2 is closer to open extremity of BuCNT, the LA is also repelled by the interaction between them; and (iii) when the LA terminated with COOH is closer to open extremity of BuCNT, the LA is encapsulated by the BuCNT. These simulations are part of a more extensive work on searching efficient selective molecular devices and could be useful to reach this goal.Keywords: Carbon Nanotube, Linoleic Acid, MolecularDynamics.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 16812268 Dynamic-Stochastic Influence Diagrams: Integrating Time-Slices IDs and Discrete Event Systems Modeling
Authors: Xin Zhao, Yin-fan Zhu, Wei-ping Wang, Qun Li
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The Influence Diagrams (IDs) is a kind of Probabilistic Belief Networks for graphic modeling. The usage of IDs can improve the communication among field experts, modelers, and decision makers, by showing the issue frame discussed from a high-level point of view. This paper enhances the Time-Sliced Influence Diagrams (TSIDs, or called Dynamic IDs) based formalism from a Discrete Event Systems Modeling and Simulation (DES M&S) perspective, for Exploring Analysis (EA) modeling. The enhancements enable a modeler to specify times occurred of endogenous events dynamically with stochastic sampling as model running and to describe the inter- influences among them with variable nodes in a dynamic situation that the existing TSIDs fails to capture. The new class of model is named Dynamic-Stochastic Influence Diagrams (DSIDs). The paper includes a description of the modeling formalism and the hiberarchy simulators implementing its simulation algorithm, and shows a case study to illustrate its enhancements.
Keywords: Time-sliced influence diagrams, discrete event systems, dynamic-stochastic influence diagrams, modeling formalism, simulation algorithm.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 14322267 Modeling and Simulation of Underwater Flexible Manipulator as Raleigh Beam Using Bond Graph
Authors: Sumit Kumar, Sunil Kumar, Chandan Deep Singh
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This paper presents modeling and simulation of flexible robot in an underwater environment. The underwater environment completely contrasts with ground or space environment. The robot in an underwater situation is subjected to various dynamic forces like buoyancy forces, hydrostatic and hydrodynamic forces. The underwater robot is modeled as Rayleigh beam. The developed model further allows estimating the deflection of tip in two directions. The complete dynamics of the underwater robot is analyzed, which is the main focus of this investigation. The control of robot trajectory is not discussed in this paper. Simulation is performed using Symbol Shakti software.Keywords: Bond graph modeling, dynamics. modeling, Rayleigh beam, underwater robot.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 30132266 Molecular Dynamics Analysis onI mpact Behaviour of Carbon Nanotubes and Graphene Sheets
Authors: Sajjad Seifoori
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Impact behavior of striker on graphene sheet and carbon nanotube is investigated based on molecular dynamics (MD) simulations. A MD simulation is conducted to obtain the maximum dynamic deflections of a square and rectangular single-layered graphene sheets (SLGSs) with various values of side-length and striker parameter. Effect of (i) chirality, (ii) graphene side-length and nanotube length, (iii) striker mass on the maximum dynamic deflections of graphene and nanotube are investigated. The effect of different types of boundary condition on the maximum dynamic deflections is studied for zigzag and armchair SWCNTs with various aspect ratios (Length/Diameter).Keywords: Impact, molecular dynamic, graphene, nanotube.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 10802265 Proposal of Design Method in the Semi-Acausal System Model
Authors: Junji Kaneko, Shigeyuki Haruyama, Ken Kaminishi, Tadayuki Kyoutani, Siti Ruhana Omar, Oke Oktavianty
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This study is used as a definition method to the value and function in manufacturing sector. In concurrence of discussion about present condition of modeling method, until now definition of 1D-CAE is ambiguity and not conceptual. Across all the physic fields, those methods are defined with the formulation of differential algebraic equation which only applied time derivation and simulation. At the same time, we propose semi-acausal modeling concept and differential algebraic equation method as a newly modeling method which the efficiency has been verified through the comparison of numerical analysis result between the semi-acausal modeling calculation and FEM theory calculation.
Keywords: System Model, Physical Models, Empirical Models, Conservation Law, Differential Algebraic Equation, Object-Oriented.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 22312264 Coloured Reconfigurable Nets for Code Mobility Modeling
Authors: Kahloul Laid, Chaoui Allaoua
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Code mobility technologies attract more and more developers and consumers. Numerous domains are concerned, many platforms are developed and interest applications are realized. However, developing good software products requires modeling, analyzing and proving steps. The choice of models and modeling languages is so critical on these steps. Formal tools are powerful in analyzing and proving steps. However, poorness of classical modeling language to model mobility requires proposition of new models. The objective of this paper is to provide a specific formalism “Coloured Reconfigurable Nets" and to show how this one seems to be adequate to model different kinds of code mobility.
Keywords: Code mobility, modelling mobility, labelled reconfigurable nets, Coloured reconfigurable nets, mobile code design paradigms.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 15582263 Kirchhoff’s Depth Migration over Heterogeneous Velocity Models with Ray Tracing Modeling Approach
Authors: Alok Kumar Routa, Priya Ranjan Mohanty
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Complex seismic signatures are generated due to the complexity of the subsurface which is difficult to interpret. In the present study, an attempt has been made to model the complex subsurface using the Ray tracing modeling technique. Add to this, for the imaging of these geological features, Kirchhoff’s prestack depth migration is applied over the synthetic common shot gather dataset. It is found that the Kirchhoff’s migration technique in addition with the Ray tracing modeling concept has the flexibility towards the imaging of various complex geology which gives satisfactory results with proper delineation of the reflectors at their respective true depth position. The entire work has been carried out under the MATLAB environment.
Keywords: Kirchhoff’s migration, Prestack depth migration, Ray tracing modeling, Velocity model.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 13742262 Low Molecular Weight Heparin during Pregnancy
Authors: Sihana Ahmeti Lika, Merita Dauti, Ledjan Malaj
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The objective of this study is to analyze the prophylactic usage of low molecular weight heparin (LMWH) along pregnancy and the correlation between their usage and month/week of pregnancy, in the Department of Gynecology and Obstetrics, at Clinical Hospital in Tetovo. A retrospective study was undertaken during 01 January – 31 December 2012. Over of one year, the total number of patients was 4636. Among the 1447 (32.21%) pregnant women, 298 (20.59%) of them were prescribed LMWH. The majority of patients given LMWH, 119 (39.93%) were diagnosed hypercoagulable. The age group with the highest attendance was 25- 35, 141 patients (47.32%). For 195 (65.44%) patients, this was their first pregnancy. Earliest stage of using LMWH was the second month of pregnancy 4 (1.34%) cases. The most common patients were 70 women along the seventh month (23.49%), followed by 68 in the ninth month of pregnancy (22.81%). Women in the 28th gestational week, were found to be the most affected, a total of 55 (78.57%) were in that week. Clexane 2000 and Fraxiparine 0.3 were the most common for which low molecular weight heparin was prescribed. The number of patients which received Clexane 2000 was 84 (28.19%), followed by those with Fraxiparine 0.3 81 (27.18%). The administration of LMWH is associated with long hospitalization (median 14,6 days).
Keywords: Hypercoagulable state, low molecular weight heparin, month of pregnancy, pregnant women.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 26422261 The Role of Ga(Gallium)-flux and AlN(Aluminum Nitride) as the Interface Materials, between (Ga-face)GaN and (Siface)4H-SiC, through Molecular Dynamics Simulation
Authors: Srikanta Bose, Sudip K. Mazumder
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We report here, the results of molecular dynamics simulation of p-doped (Ga-face)GaN over n-doped (Siface)( 0001)4H-SiC hetero-epitaxial material system with one-layer each of Ga-flux and (Al-face)AlN, as the interface materials, in the form of, the total Density of States (DOS). It is found that the total DOS at the Fermi-level for the heavily p-doped (Ga-face)GaN and ndoped (Si-face)4H-SiC hetero-epitaxial system, with one layer of (Al-face)AlN as the interface material, is comparatively higher than that of the various cases studied, indicating that there could be good vertical conduction across the (Ga-face)GaN over (Si-face)(0001)4HSiC hetero-epitaxial material system.Keywords: Molecular dynamics, GaN, 4H-SiC, hetero-epitaxy.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 20122260 Ab Initio Molecular Dynamics Simulations of Furfural at the Liquid-Solid Interface
Authors: Sanwu Wang, Hongli Dang, Wenhua Xue, Darwin Shields, Xin Liu, Friederike C. Jentoft, Daniel E. Resasco
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The bonding configuration and the heat of adsorption of a furfural molecule on the Pd(111) surface were determined by ab initio density-functional-theory calculations. The dynamics of pure liquid water, the liquid-solid interface formed by liquid water and the Pd(111) surface, as well as furfural at the water-Pd interface, were investigated by ab initio molecular dynamics simulations at finite temperatures. Calculations and simulations suggest that the bonding configurations at the water-Pd interface promote decarbonylation of furfural.
Keywords: Ab initio molecular dynamics simulations, bio-fuels, density functional theory, liquid-solid interfaces.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 22382259 RDFGraph: New Data Modeling Tool for Semantic Web
Authors: Daniel Siahaan, Aditya Prapanca
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The emerging Semantic Web has been attracted many researchers and developers. New applications have been developed on top of Semantic Web and many supporting tools introduced to improve its software development process. Metadata modeling is one of development process where supporting tools exists. The existing tools are lack of readability and easiness for a domain knowledge expert to graphically models a problem in semantic model. In this paper, a metadata modeling tool called RDFGraph is proposed. This tool is meant to solve those problems. RDFGraph is also designed to work with modern database management systems that support RDF and to improve the performance of the query execution process. The testing result shows that the rules used in RDFGraph follows the W3C standard and the graphical model produced in this tool is properly translated and correct.Keywords: CASE tool, data modeling, semantic web
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 20902258 Molecular Dynamics Simulation of Thermal Properties of Au3Ni Nanowire
Authors: J. Davoodi, F. Katouzi
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The aim of this research was to calculate the thermal properties of Au3Ni Nanowire. The molecular dynamics (MD) simulation technique was used to obtain the effect of radius size on the energy, the melting temperature and the latent heat of fusion at the isobaric-isothermal (NPT) ensemble. The Quantum Sutton-Chen (Q-SC) many body interatomic potentials energy have been used for Gold (Au) and Nickel (Ni) elements and a mixing rule has been devised to obtain the parameters of these potentials for nanowire stats. Our MD simulation results show the melting temperature and latent heat of fusion increase upon increasing diameter of nanowire. Moreover, the cohesive energy decreased with increasing diameter of nanowire.Keywords: Au3Ni Nanowire, Thermal properties, Molecular dynamics simulation
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 20082257 The Evaluation of Load-Bearing Capacity of the Planar CHS Joint Using Finite Modeling
Authors: Anežka Jurčíková, Miroslav Rosmanit
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The subject of this paper is to verify the behavior of the truss-type CHS joint which is beyond the scope of use of the EN 1993-1-8. This is performed by using the numerical modeling in program ANSYS and the analytical methods recommended in the CIDECT publication. The recommendations for numerical modeling of such types of joints as well as for evaluation of load-bearing capacity of the joint are given in this paper. The results from both analytical and numerical models are compared.
Keywords: ANSYS, CHS joints, FEM, Lattice structure
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 19212256 Early Requirement Engineering for Design of Learner Centric Dynamic LMS
Authors: Kausik Halder, Nabendu Chaki, Ranjan Dasgupta
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We present a modeling framework that supports the engineering of early requirements specifications for design of learner centric dynamic Learning Management System. The framework is based on i* modeling tool and Means End Analysis, that adopts primitive concepts for modeling early requirements (such as actor, goal, and strategic dependency). We show how pedagogical and computational requirements for designing a learner centric Learning Management system can be adapted for the automatic early requirement engineering specifications. Finally, we presented a model on a Learner Quanta based adaptive Courseware. Our early requirement analysis shows that how means end analysis reveals gaps and inconsistencies in early requirements specifications that are by no means trivial to discover without the help of formal analysis tool.
Keywords: Adaptive Courseware, Early Requirement Engineering, Means End Analysis, Organizational Modeling, Requirement Modeling.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 16482255 CFD Modeling of Mixing Enhancement in a Pitted Micromixer by High Frequency Ultrasound Waves
Authors: Faezeh Mohammadi, Ebrahim Ebrahimi, Neda Azimi
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Use of ultrasound waves is one of the techniques for increasing the mixing and mass transfer in the microdevices. Ultrasound propagation into liquid medium leads to stimulation of the fluid, creates turbulence and so increases the mixing performance. In this study, CFD modeling of two-phase flow in a pitted micromixer equipped with a piezoelectric with frequency of 1.7 MHz has been studied. CFD modeling of micromixer at different velocity of fluid flow in the absence of ultrasound waves and with ultrasound application has been performed. The hydrodynamic of fluid flow and mixing efficiency for using ultrasound has been compared with the layout of no ultrasound application. The result of CFD modeling shows well agreements with the experimental results. The results showed that the flow pattern inside the micromixer in the absence of ultrasound waves is parallel, while when ultrasound has been applied, it is not parallel. In fact, propagation of ultrasound energy into the fluid flow in the studied micromixer changed the hydrodynamic and the forms of the flow pattern and caused to mixing enhancement. In general, from the CFD modeling results, it can be concluded that the applying ultrasound energy into the liquid medium causes an increase in the turbulences and mixing and consequently, improves the mass transfer rate within the micromixer.
Keywords: CFD modeling, ultrasound, mixing, mass transfer.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 7552254 SystemC Modeling of Adaptive Least Mean Square Filter
Authors: Kyu Han Kim, Soon Kyu Kwon, Heung Sun Yoon, Jong Tae Kim
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In this paper, we demonstrate the adaptive least-mean-square (LMS) filter modeling using SystemC. SystemC is a modeling language that allows designer to model both hardware and software component and makes it possible to design from high level system of abstraction to low level system of abstraction. We produced five adaptive least-mean-square filter models that are classed as five abstraction levels using SystemC proceeding from the abstract model to the more concrete model.Keywords: Adaptive Filter, Least-Mean-Square Algorithm, SystemC, Transversal Fir Filter.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 25362253 Application of Reliability Prediction Model Adapted for the Analysis of the ERP System
Authors: F. Urem, K. Fertalj, Ž. Mikulić
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This paper presents the possibilities of using Weibull statistical distribution in modeling the distribution of defects in ERP systems. There follows a case study, which examines helpdesk records of defects that were reported as the result of one ERP subsystem upgrade. The result of the applied modeling is in modeling the reliability of the ERP system from a user perspective with estimated parameters like expected maximum number of defects in one day or predicted minimum of defects between two upgrades. Applied measurement-based analysis framework is proved to be suitable in predicting future states of the reliability of the observed ERP subsystems.
Keywords: ERP, reliability, Weibull
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 13142252 Assessing Semantic Consistency of Business Process Models
Authors: Bernhard G. Humm, Janina Fengel
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Business process modeling has become an accepted means for designing and describing business operations. Thereby, consistency of business process models, i.e., the absence of modeling faults, is of upmost importance to organizations. This paper presents a concept and subsequent implementation for detecting faults in business process models and for computing a measure of their consistency. It incorporates not only syntactic consistency but also semantic consistency, i.e., consistency regarding the meaning of model elements from a business perspective.Keywords: Business process modeling, model analysis, semantic consistency, Semantic Web
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 18532251 Coding Considerations for Standalone Molecular Dynamics Simulations of Atomistic Structures
Authors: R. O. Ocaya, J. J. Terblans
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The laws of Newtonian mechanics allow ab-initio molecular dynamics to model and simulate particle trajectories in material science by defining a differentiable potential function. This paper discusses some considerations for the coding of ab-initio programs for simulation on a standalone computer and illustrates the approach by C language codes in the context of embedded metallic atoms in the face-centred cubic structure. The algorithms use velocity-time integration to determine particle parameter evolution for up to several thousands of particles in a thermodynamical ensemble. Such functions are reusable and can be placed in a redistributable header library file. While there are both commercial and free packages available, their heuristic nature prevents dissection. In addition, developing own codes has the obvious advantage of teaching techniques applicable to new problems.Keywords: C-language, molecular dynamics, simulation, embedded atom method.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 14082250 Visualized Characterization of Molecular Mobility for Water Species in Foods
Authors: Yasuyuki Konishi, Masayoshi Kobayashi
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Six parameters, the effective diffusivity (De), activation energy of De, pre-exponential factor of De, amount (ASOW) of self-organized water species, and amplitude (α) of the forced oscillation of the molecular mobility (1/tC) derived from the forced cyclic temperature change operation, were characterized by using six typical foods, squid, sardines, scallops, salmon, beef, and pork, as a function of the correlation time (tC) of the water molecule-s proton retained in the foods. Each of the six parameters was clearly divided into the water species A1 and A2 at a specified value of tC =10-8s (=CtC), indicating an anomalous change in the physicochemical nature of the water species at the CtC. The forced oscillation of 1/tC clearly demonstrated a characteristic mode depending on the food shown as a three dimensional map associated with 1/tC, the amount of self-organized water, and tC.Keywords: molecular mobility, self-organization, hysteresis, water species A1 and A2, forced cyclic temperature change operation (FCTCO)
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 14022249 Molecular Analysis of Somaclonal Variation in Tissue Culture Derived Bananas Using MSAP and SSR Markers
Authors: Emma K. Sales, Nilda G. Butardo
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The project was undertaken to determine the effects of modified tissue culture protocols e.g. age of culture and hormone levels (2,4-D) in generating somaclonal variation. Moreover, the utility of molecular markers (SSR and MSAP) in sorting off types/somaclones were investigated.
Results show that somaclonal variation is in effect due to prolonged subculture and high 2,4-D concentration. The resultant variation was observed to be due to high level of methylation events specifically cytosine methylation either at the internal or external cytosine and was identified by methylation sensitive amplification polymorphism (MSAP).Simple sequence repeats (SSR) on the other hand, was able to associate a marker to a trait of interest.
These therefore, show that molecular markers can be an important tool in sorting out variation/mutants at an early stage.
Keywords: Methylation, MSAP, somaclones, SSR, subculture, 2, 4-D.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 37012248 Sorting Primitives and Genome Rearrangementin Bioinformatics: A Unified Perspective
Authors: Swapnoneel Roy, Minhazur Rahman, Ashok Kumar Thakur
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Bioinformatics and computational biology involve the use of techniques including applied mathematics, informatics, statistics, computer science, artificial intelligence, chemistry, and biochemistry to solve biological problems usually on the molecular level. Research in computational biology often overlaps with systems biology. Major research efforts in the field include sequence alignment, gene finding, genome assembly, protein structure alignment, protein structure prediction, prediction of gene expression and proteinprotein interactions, and the modeling of evolution. Various global rearrangements of permutations, such as reversals and transpositions,have recently become of interest because of their applications in computational molecular biology. A reversal is an operation that reverses the order of a substring of a permutation. A transposition is an operation that swaps two adjacent substrings of a permutation. The problem of determining the smallest number of reversals required to transform a given permutation into the identity permutation is called sorting by reversals. Similar problems can be defined for transpositions and other global rearrangements. In this work we perform a study about some genome rearrangement primitives. We show how a genome is modelled by a permutation, introduce some of the existing primitives and the lower and upper bounds on them. We then provide a comparison of the introduced primitives.Keywords: Sorting Primitives, Genome Rearrangements, Transpositions, Block Interchanges, Strip Exchanges.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 21612247 Hybrid Artificial Bee Colony and Least Squares Method for Rule-Based Systems Learning
Authors: Ahcene Habbi, Yassine Boudouaoui
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This paper deals with the problem of automatic rule generation for fuzzy systems design. The proposed approach is based on hybrid artificial bee colony (ABC) optimization and weighted least squares (LS) method and aims to find the structure and parameters of fuzzy systems simultaneously. More precisely, two ABC based fuzzy modeling strategies are presented and compared. The first strategy uses global optimization to learn fuzzy models, the second one hybridizes ABC and weighted least squares estimate method. The performances of the proposed ABC and ABC-LS fuzzy modeling strategies are evaluated on complex modeling problems and compared to other advanced modeling methods.
Keywords: Automatic design, learning, fuzzy rules, hybrid, swarm optimization.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 21572246 From Modeling of Data Structures towards Automatic Programs Generating
Authors: Valentin P. Velikov
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Automatic program generation saves time, human resources, and allows receiving syntactically clear and logically correct modules. The 4-th generation programming languages are related to drawing the data and the processes of the subject area, as well as, to obtain a frame of the respective information system. The application can be separated in interface and business logic. That means, for an interactive generation of the needed system to be used an already existing toolkit or to be created a new one.Keywords: Computer science, graphical user interface, user dialog interface, dialog frames, data modeling, subject area modeling.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 14422245 Causal Modeling of the Glucose-Insulin System in Type-I Diabetic Patients
Authors: J. Fernandez, N. Aguilar, R. Fernandez de Canete, J. C. Ramos-Diaz
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In this paper, a simulation model of the glucose-insulin system for a patient undergoing diabetes Type 1 is developed by using a causal modeling approach under system dynamics. The OpenModelica simulation environment has been employed to build the so called causal model, while the glucose-insulin model parameters were adjusted to fit recorded mean data of a diabetic patient database. Model results under different conditions of a three-meal glucose and exogenous insulin ingestion patterns have been obtained. This simulation model can be useful to evaluate glucose-insulin performance in several circumstances, including insulin infusion algorithms in open-loop and decision support systems in closed-loop.
Keywords: Causal modeling, diabetes, glucose-insulin system, diabetes, causal modeling, OpenModelica software.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1425