Search results for: molecular modeling

Authors: Mohammed Bilal

Abstract:

The precise prediction of aerodynamic behavior is necessary for the design and optimization of airfoils for a variety of applications. Turbulence, a phenomenon of complex and irregular flow, significantly affects the aerodynamic properties of airfoils. Therefore, turbulence modeling is essential for accurately predicting the behavior of airfoils in simulations. This study investigates five commonly employed turbulence models: Spalart-Allmaras (SA) model, k-epsilon model, k-omega model, Reynolds Stress Model (RSM), and Large Eddy Simulation (LES) model. The paper includes a comparison of the models' precision, computational expense, and applicability to various flow conditions. The strengths and weaknesses of each model are highlighted, allowing researchers and engineers to make informed decisions regarding simulations of specific airfoils. Unquestionably, the continuous development of turbulence modeling will contribute to further improvements in airfoil design and optimization, which will be advantageous to numerous industries.

Keywords: Computational fluid dynamics, airfoil, turbulence, aircraft.

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Authors: Mustapha Kamel Mihoubi, Hocine Dahmani

Abstract:

Over recent years much progress has been achieved in the fields of numerical modeling shoreline processes: waves, currents, waves and current. However, there are still some problems in the existing models to link the on the first, the hydrodynamics of waves and currents and secondly, the sediment transport processes and due to the variability in time, space and interaction and the simultaneous action of wave-current near the shore. This paper is the establishment of a numerical modeling to forecast the sediment transport from development scenarios of harbor structure. It is established on the basis of a numerical simulation of a water-sediment model via a 2D model using a set of codes calculation MIKE 21-DHI software. This is to examine the effect of the sediment transport drivers following the dominant incident wave in the direction to pass input harbor work under different variants planning studies to find the technical and economic limitations to the sediment transport and protection of the harbor structure optimum solution.

Keywords: Swell, current, radiation, stress, mesh, MIKE21, sediment.

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Authors: Prashanth C.M., K. Chandrashekar Shet

Abstract:

In recent past, the Unified Modeling Language (UML) has become the de facto industry standard for object-oriented modeling of the software systems. The syntax and semantics rich UML has encouraged industry to develop several supporting tools including those capable of generating deployable product (code) from the UML models. As a consequence, ensuring the correctness of the model/design has become challenging and extremely important task. In this paper, we present an approach for automatic verification of protocol model/design. As a case study, Session Initiation Protocol (SIP) design is verified for the property, “the CALLER will not converse with the CALLEE before the connection is established between them ". The SIP is modeled using UML statechart diagrams and the desired properties are expressed in temporal logic. Our prototype verifier “UML-SMV" is used to carry out the verification. We subjected an erroneous SIP model to the UML-SMV, the verifier could successfully detect the error (in 76.26ms) and generate the error trace.

Keywords: Unified Modeling Language, Statechart, Verification, Protocol Design, Model Checking.

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Authors: Aryanejad Mir Bahador Goli, Zahra Honarmand Shah Zileh

Abstract:

In most study fields, a phenomenon may not be studied directly but it will be examined indirectly by phenomenon model. Making an accurate model of system, there is attained new information from modeled phenomenon without any charge, danger, etc... there have been developed more solutions for describing and analyzing the recent complicated systems but few of them have analyzed the performance in the range of system description. Petri nets are of limited solutions which may make such union. Petri nets are being applied in problems related to modeling and designing the systems. Theory of Petri nets allow a system to model mathematically by a Petri net and analyzing the Petri net can then determine main information of modeled system-s structure and dynamic. This information can be used for assessing the performance of systems and suggesting corrections in the system. In this paper, beside the introduction of Petri nets, a real case study will be studied in order to show the application of generalized stochastic Petri nets in modeling a resource sharing production system and evaluating the efficiency of its machines and robots. The modeling tool used here is SHARP software which calculates specific indicators helping to make decision.

Keywords: Flexible manufacturing system, generalizedstochastic Petri nets, Markov chain, performance evaluation.

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Authors: H. B. Darbandi, M. R. Ito, J. Little

Abstract:

This paper describes a probabilistic method for three-dimensional object recognition using a shared pool of surface signatures. This technique uses flatness, orientation, and convexity signatures that encode the surface of a free-form object into three discriminative vectors, and then creates a shared pool of data by clustering the signatures using a distance function. This method applies the Bayes-s rule for recognition process, and it is extensible to a large collection of three-dimensional objects.

Keywords: Object recognition, modeling, classification, computer vision.

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Authors: Pandaba Patro, Brundaban Patro

Abstract:

The numerical simulation of fully developed gas–solid flow in a horizontal pipe is done using the eulerian-eulerian approach, also known as two fluids modeling as both phases are treated as continuum and inter-penetrating continua. The solid phase stresses are modeled using kinetic theory of granular flow (KTGF). The computed results for velocity profiles and pressure drop are compared with the experimental data. We observe that the convection and diffusion terms in the granular temperature cannot be neglected in gas solid flow simulation along a horizontal pipe. The particle-wall collision and lift also play important role in eulerian modeling. We also investigated the effect of flow parameters like gas velocity, particle properties and particle loading on pressure drop prediction in different pipe diameters. Pressure drop increases with gas velocity and particle loading. The gas velocity has the same effect ((proportional toU2 ) as single phase flow on pressure drop prediction. With respect to particle diameter, pressure drop first increases, reaches a peak and then decreases. The peak is a strong function of pipe bore.

Keywords: CFD, Eulerian modeling, gas solid flow, KTGF.

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Authors: Assem M. F. Sallam, Ah. El-S. Makled

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This paper presents a study on the trajectory of a two stage launch vehicle. The study includes dynamic responses of motion parameters as well as the variation of angles affecting the orientation of the launch vehicle (LV). LV dynamic characteristics including state vector variation with corresponding altitude and velocity for the different LV stages separation, as well as the angle of attack and flight path angles are also discussed. A flight trajectory study for the drop zone of first stage and the jettisoning of fairing are introduced in the mathematical modeling to study their effect. To increase the accuracy of the LV model, atmospheric model is used taking into consideration geographical location and the values of solar flux related to the date and time of launch, accurate atmospheric model leads to enhancement of the calculation of Mach number, which affects the drag force over the LV. The mathematical model is implemented on MATLAB based software (Simulink). The real available experimental data are compared with results obtained from the theoretical computation model. The comparison shows good agreement, which proves the validity of the developed simulation model; the maximum error noticed was generally less than 10%, which is a result that can lead to future works and enhancement to decrease this level of error.

Keywords: Launch vehicle modeling, launch vehicle trajectory, mathematical modeling, MATLAB-Simulink.

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Authors: A. A. Jafari, A. M. Khoshnood, J. Roshanian

Abstract:

Attitude control of aerospace system with liquid containers may face to a problem associate with fuel sloshing. The sloshing phenomena can degrade the stability of control system and in the worst case, interaction between the attitude control system and fuel vibration leading to resonance. In this paper, a full process of nonlinear dynamic modeling of an aerospace launch vehicle with fuel sloshing is given. Then, a new control system based on model reference adaptive filter is proposed and its algorithm is extracted. This controller implemented on the main attitude control system. Finally, numerical simulation of nonlinear model and control system is carried out to examine the performance of the new controller. Results of simulations show that the inconvenient effects of the fuel sloshing by augmenting this control system are reduced and attitude control system performs, satisfactorily.

Keywords: nonlinear dynamic modeling, fuel sloshing, vibration control, model reference, adaptive filter

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Authors: Jahanbakhsh Hamedi, Hassan Zohoor

Abstract:

This article proposes modeling, simulation and kinematic and workspace analysis of a spatial cable suspended robot as incompletely Restrained Positioning Mechanism (IRPM). These types of robots have six cables equal to the number of degrees of freedom. After modeling, the kinds of workspace are defined then an statically reachable combined workspace for different geometric structures of fixed and moving platform is obtained. This workspace is defined as the situations of reference point of the moving platform (center of mass) which under external forces such as weight and with ignorance of inertial effects, the moving platform should be in static equilibrium under conditions that length of all cables must not be exceeded from the maximum value and all of cables must be at tension (they must have non-negative tension forces). Then the effect of various parameters such as the size of moving platform, the size of fixed platform, geometric configuration of robots, magnitude of applied forces and moments to moving platform on workspace of these robots with different geometric configuration are investigated. Obtained results should be effective in employing these robots under different conditions of applied wrench for increasing the workspace volume.

Keywords: Kinematic modeling, applied wrench, workspace, cable based robot.

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Authors: Zone-Ching Lin, Meng-Hua Lin, Ying-Chih Hsu

Abstract:

This paper uses quasi-steady molecular statics model and diamond tool to carry out simulation temperature rise of nanoscale orthogonal cutting single-crystal silicon. It further qualitatively analyzes temperature field of silicon workpiece without considering heat transfer and considering heat transfer. This paper supposes that the temperature rise of workpiece is mainly caused by two heat sources: plastic deformation heat and friction heat. Then, this paper develops a theoretical model about production of the plastic deformation heat and friction heat during nanoscale orthogonal cutting. After the increased temperature produced by these two heat sources are added up, the acquired total temperature rise at each atom of the workpiece is substituted in heat transfer finite difference equation to carry out heat transfer and calculates the temperature field in each step and makes related analysis.

Keywords: Quasi-steady molecular statics, Nanoscale orthogonal cutting, Finite difference, Temperature.

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Authors: Farhad Kolahan, A. Hamid Khajavi

Abstract:

Abrasive waterjet is a novel machining process capable of processing wide range of hard-to-machine materials. This research addresses modeling and optimization of the process parameters for this machining technique. To model the process a set of experimental data has been used to evaluate the effects of various parameter settings in cutting 6063-T6 aluminum alloy. The process variables considered here include nozzle diameter, jet traverse rate, jet pressure and abrasive flow rate. Depth of cut, as one of the most important output characteristics, has been evaluated based on different parameter settings. The Taguchi method and regression modeling are used in order to establish the relationships between input and output parameters. The adequacy of the model is evaluated using analysis of variance (ANOVA) technique. The pairwise effects of process parameters settings on process response outputs are also shown graphically. The proposed model is then embedded into a Simulated Annealing algorithm to optimize the process parameters. The optimization is carried out for any desired values of depth of cut. The objective is to determine proper levels of process parameters in order to obtain a certain level of depth of cut. Computational results demonstrate that the proposed solution procedure is quite effective in solving such multi-variable problems.

Keywords: AWJ cutting, Mathematical modeling, Simulated Annealing, Optimization

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Authors: Gun Yung Go, Man Young Kim

Abstract:

Worldwide interests for the renewable energy are increasing due to environmental and climate changes from traditional petroleum related energy sources. To account for these social needs, ligneous biomass energy is considered as one of the environmentally friend energy solutions. The wood torrefaction process is a feasible method to improve the properties of the biomass fuel and makes the wood have low moisture, lower smoke emission and increased heating value. In this work, therefore, the moisture evaporation model which largely affects energy efficiency of ligneous biomass through moisture contents and heating value relative to its weight is studied with numerical modeling approach by analyzing the effects of torrefaction furnace temperature. The results show that the temperature and moisture fraction of wood decrease by increasing the furnace temperature. When the torrefaction temperature is lower than 423K, there were little changes of the moisture fraction in the wood. Also, it can be found that charcoal is produced more slowly when the torrefaction temperature is lower than 573K.

Keywords: Modeling, Torrefaction, Biomass, Moisture Fraction, Charcoal.

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Authors: Jayashree Ramana

Abstract:

An alarming emergence of multidrug-resistant strains of the tuberculosis pathogen Mycobacterium tuberculosis and continuing high worldwide incidence of tuberculosis has invigorated the search for novel drug targets. The enzyme glutamate racemase (MurI) in bacteria catalyzes the stereoconversion of L-glutamate to D-glutamate which is a component of the peptidoglycan cell wall of the bacterium. The inhibitors targeted against MurI from several bacterial species have been patented and are advocated as promising antibacterial agents. However there are none available against MurI from Mycobacterium tuberculosis, due to the lack of its threedimensional structure. This work accomplished two major objectives. First, the tertiary structure of MtMurI was deduced computationally through homology modeling using the templates from bacterial homologues. It is speculated that like in other Gram-positive bacteria, MtMurI exists as a dimer and many of the protein interactions at the dimer interface are also conserved. Second, potent candidate inhibitors against MtMurI were identified through docking against already known inhibitors in other organisms.

Keywords: Glutamate racemase, homology modeling, docking, drug resistance.

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Authors: Nora Taghavi, Ali Sadr

Abstract:

System identification is the process of creating models of dynamic process from input- output signals. The aim of system identification can be identified as “ to find a model with adjustable parameters and then to adjust them so that the predicted output matches the measured output". This paper presents a method of modeling and simulating with system identification to achieve the maximum fitness for transformation function. First by using optimized KLM equivalent circuit for PVDF piezoelectric transducer and assuming different inputs including: sinuside, step and sum of sinusides, get the outputs, then by using system identification toolbox in MATLAB, we estimate the transformation function from inputs and outputs resulted in last program. Then compare the fitness of transformation function resulted from using ARX,OE(Output- Error) and BJ(Box-Jenkins) models in system identification toolbox and primary transformation function form KLM equivalent circuit.

Keywords: PVDF modeling, ARX, BJ(Box-Jenkins), OE(Output-Error), System Identification.

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Authors: Hycham Aboutaleb, Bruno Monsuez

Abstract:

Current systems complexity has reached a degree that requires addressing conception and design issues while taking into account environmental, operational, social, legal and financial aspects. Therefore, one of the main challenges is the way complex systems are specified and designed. The exponential growing effort, cost and time investment of complex systems in modeling phase emphasize the need for a paradigm, a framework and an environment to handle the system model complexity. For that, it is necessary to understand the expectations of the human user of the model and his limits. This paper presents a generic framework for designing complex systems, highlights the requirements a system model needs to fulfill to meet human user expectations, and suggests a graphbased formalism for modeling complex systems. Finally, a set of transformations are defined to handle the model complexity.

Keywords: Higraph-based, formalism, system engineering paradigm, modeling requirements, graph-based transformations.

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Authors: Virupakshaiah DBM, Madiha Ahmed, Smita T. Patil, Chandrakanth Kelmani

Abstract:

Tuberculosis (TB) is a bacterial infectious disease caused by the obligate human pathogen, Mycobacterium tuberculosis. Multidrug-resistant tuberculosis (MDR-TB) is a global reality that threatens tuberculosis control. Resistance to antibiotic Rifampicin, occurs in 95% of cases through nucleotide substitutions in an 81-bp core region of the rpoB i.e; beta subunit of DNA dependant RNA polymerase. In this paper, we studied the Rifampicin-rpoB receptor interactions In silico. First, homology modeling was performed to obtain the three dimensional structure of Mycobacterium rpoB. Sixty analogs of Rifampicin were prepared using Marvin sketch software. Both original Rifampicin and the analogs were docked with rpoB and energy values were obtained. Out of sixty analogs, 43 analogs had lesser energy values than conventional Rifampicin and hence are predicted to have greater binding affinity to rpoB. Thus, this study offers a route for the development of Rifampicin analogs against multi drug resistant Mycobacterium rpoB.

Keywords: Marvin Sketch, Mycobacterium tuberculosis, Rifampicin, rpoB.

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Authors: Tudor Petreuş, Andrei Neamţu, Cristina Dascălu, Paul Dan Sîrbu, Carmen E. Cotrutz

Abstract:

Matrix metalloproteinases (MMP) are a class of structural and functional related enzymes involved in altering the natural elements of the extracellular matrix. Most of the MMP structures are cristalographycally determined and published in WorldWide ProteinDataBank, isolated, in full structure or bound to natural or synthetic inhibitors. This study proposes an algorithm to replace missing crystallographic structures in PDB database. We have compared the results of a chosen docking algorithm with a known crystallographic structure in order to validate enzyme sites reconstruction there where crystallographic data are missing.

Keywords: matrix metalloproteinases, molecular docking, structure superposition, surface complementarity.

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Authors: Engy A. Mohamed, Yasser G. Hegazy

Abstract:

This paper presents a novel algorithm for modeling photovoltaic based distributed generators for the purpose of optimal planning of distribution networks. The proposed algorithm utilizes sequential Monte Carlo method in order to accurately consider the stochastic nature of photovoltaic based distributed generators. The proposed algorithm is implemented in MATLAB environment and the results obtained are presented and discussed.

Keywords: Comulative distribution function, distributed generation, Monte Carlo.

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Authors: Rouaz Idriss, Bourahla Nour-Eddine, Kahlouche Farah, Rafa Sid Ali

Abstract:

The stability of structures made of light-gauge steel depends highly on the contribution of Shear Wall Panel (SWP) systems under horizontal forces due to wind or earthquake loads. Steel plate sheathing is often used with these panels made of cold formed steel (CFS) to improve its shear strength. In order to predict the shear strength resistance, two methods are presented in this paper. In the first method, the steel plate sheathing is modeled with plats strip taking into account only the tension and compression force due to the horizontal load, where both track and stud are modeled according to the geometrical and mechanical characteristics of the specimen used in the experiments. The theoretical background and empirical formulations of this method are presented in this paper. However, the second method is based on a micro modeling of the cold formed steel Shear Wall Panel “CFS-SWP” using Abaqus software. A nonlinear analysis was carried out with an in-plan monotonic load. Finally, the comparison between these two methods shows that the micro modeling with Abaqus gives better prediction of shear resistance of SWP than strips method. However, the latter is easier and less time consuming than the micro modeling method.

Keywords: Cold Formed Steel Shear Wall Panel, CFS-SWP, micro modeling, nonlinear analysis, strip method.

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Authors: Permphan Dharmasaroja

Abstract:

Acute disseminated encephalomyelitis (ADEM) has been reported to develop after a hymenoptera sting, but its pathogenesis is not known in detail. Myelin basic protein (MBP)- specific T cells have been detected in the blood of patients with ADEM, and a proportion of these patients develop multiple sclerosis (MS). In an attempt to understand the mechanisms underlying ADEM, molecular mimicry between hymenoptera venom peptides and the human immunodominant MBP peptide was scrutinized, based on the sequence and structural similarities, whether it was the root of the disease. The results suggest that the three wasp venom peptides have low sequence homology with the human immunodominant MBP residues 85-99. Structural similarity analysis among the three venom peptides and the MS-related HLA-DR2b (DRA, DRB1*1501)-associated immunodominant MHC binding/TCR contact residues 88-93, VVHFFK showed that hyaluronidase residues 7-12, phospholipase A1 residues 98-103, and antigen 5 residues 109-114 showed a high degree of similarity 83.3%, 100%, and 83.3% respectively. In conclusion, some wasp venom peptides, particularly phospholipase A1, may potentially act as the molecular motifs of the human 3HLA-DR2b-associated immunodominant MBP88-93, and possibly present a mechanism for induction of wasp sting-associated ADEM.

Keywords: central nervous system, Hymenoptera, myelin basicprotein, molecular mimicry.

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Authors: S. H. Sabzpoushan

Abstract:

In this research we show that the dynamics of an action potential in a cell can be modeled with a linear combination of the dynamics of the gating state variables. It is shown that the modeling error is negligible. Our findings can be used for simplifying cell models and reduction of computational burden i.e. it is useful for simulating action potential propagation in large scale computations like tissue modeling. We have verified our finding with the use of several cell models.

Keywords: Linear model, Action potential, gating dynamics.

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Authors: C. Ardil

Abstract:

A new mathematical model for calculating the temperature field of the profile part of the cooled blades of gas turbines is developed. The theoretical substantiation of the method is based on the application of the method of potential theory (the method of boundary integral equations). The effectiveness of the implementation of the developed mathematical model is confirmed on the basis of a computational experiment.

Keywords: Modeling of temperature fields, gas turbine blades, integral methods, cooled blades, gas turbines.

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Authors: Babak Safaei, A. M. Fattahi

Abstract:

In the present study we have investigated axial buckling characteristics of nanocomposite beams reinforced by single-walled carbon nanotubes (SWCNTs). Various types of beam theories including Euler-Bernoulli beam theory, Timoshenko beam theory and Reddy beam theory were used to analyze the buckling behavior of carbon nanotube-reinforced composite beams. Generalized differential quadrature (GDQ) method was utilized to discretize the governing differential equations along with four commonly used boundary conditions. The material properties of the nanocomposite beams were obtained using molecular dynamic (MD) simulation corresponding to both short-(10,10) SWCNT and long- (10,10) SWCNT composites which were embedded by amorphous polyethylene matrix. Then the results obtained directly from MD simulations were matched with those calculated by the mixture rule to extract appropriate values of carbon nanotube efficiency parameters accounting for the scale-dependent material properties. The selected numerical results were presented to indicate the influences of nanotube volume fractions and end supports on the critical axial buckling loads of nanocomposite beams relevant to long- and short-nanotube composites.

Keywords: Nanocomposites, molecular dynamics simulation, axial buckling, generalized differential quadrature (GDQ).

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Authors: John Kabuba, Antoine Mulaba-Bafubiandi

Abstract:

The elution process for the removal of Co and Cu from clinoptilolite as an ion-exchanger was investigated using three parameters: bed volume, pH and contact time. The present paper study has shown quantitatively that acid concentration has a significant effect on the elution process. The favorable eluant concentration was found to be 2 M HCl and 2 M H2SO4, respectively. The multi-component equilibrium relationship in the process can be very complex, and perhaps ill-defined. In such circumstances, it is preferable to use a non-parametric technique such as Neural Network to represent such an equilibrium relationship.

Keywords: Clinoptilolite, elution, modeling, neural network.

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Authors: P. F. Wong, H. Salleh, F. A. Rahim

Abstract:

The adoption of building information modeling (BIM) is increasing in the construction industry. However, quantity surveyors are slow in adoption compared to other professions due to lack of awareness of the BIM’s potential in their profession. It is still unclear on how BIM application can enhance quantity surveyors’ work performance and project performance. The aim of this research is to identify the capabilities of BIM in quantity surveying practices and examine the relationship between BIM capabilities and project performance. Questionnaire survey and interviews were adopted for data collection. Literature reviews identified there are eleven BIM capabilities in quantity surveying practice. Questionnaire results showed that there are several BIM capabilities significantly correlated with project performance in time, cost and quality aspects and the results were validated through interviews. These findings show that BIM has the capabilities to enhance quantity surveyors’ performances and subsequently improved project performance.

Keywords: Building information modeling (BIM), quantity surveyors, capability, project performance.

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Authors: Reza Sigari Tabrizi, Yeap Peik Foong, Nazli Ebrahimi

Abstract:

This paper is concerned with the establishment of relationships among knowledge management (KM) criteria that will ensure an essential foundation to evaluate KM outcomes. The major issue under investigation is to assess the popularity of criteria within organizations and to establish a structure of criteria for measuring KM results. An empirical survey was conducted among Malaysian organizations to investigate KM criteria for measuring success of KM initiatives. Therefore, knowledge workers as the respondents were targeted to establish a structure of criteria for evaluating KM outcomes. An established structure of criteria based on the Interpretive Structural Modeling (ISM) is used to map criteria relationships inside organizations. This structure is portrayed to identify that how these set of criteria are related. This network schema should be investigated and implemented to promote innovation and improve enterprise performance. To the researchers, this survey has significant insights into relationship between KM programs and business success.

Keywords: Knowledge Management, Knowledge ManagementOutcomes, KM Criteria, Innovation, Interpretive Structural Modeling

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Authors: Raninder Kaur Dhillon, Mayur Jethwa, Hardeep Singh Rai

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Information technology has made a pivotal progress across disparate disciplines, one of which is AEC (Architecture, Engineering and Construction) industry. CAD is a form of computer-aided building modulation that architects, engineers and contractors use to create and view two- and three-dimensional models. The AEC industry also uses building information modeling (BIM), a newer computerized modeling system that can create four-dimensional models; this software can greatly increase productivity in the AEC industry. BIM models generate open source IFC (Industry Foundation Classes) files which aim for interoperability for exchanging information throughout the project lifecycle among various disciplines. The methods developed in previous studies require either an IFC schema or MVD and software applications, such as an IFC model server or a Building Information Modeling (BIM) authoring tool, to extract a partial or complete IFC instance model. This paper proposes an efficient algorithm for extracting a partial and total model from an Industry Foundation Classes (IFC) instance model without an IFC schema or a complete IFC model view definition (MVD).

Keywords: BIM, CAD, IFC, MVD.

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Authors: Al-Kashif M., Abdel-Mooty M., Fahmy E., Abou Zeid M., Haroun M.

Abstract:

Sandwich panels are widely used in the construction industry for their ease of assembly, light weight and efficient thermal performance. They are composed of two RC thin outer layers separated by an insulating inner layer. In this research the inner insulating layer is made of lightweight Autoclaved Aerated Concrete (AAC) blocks which has good thermal insulation properties and yet possess reasonable mechanical strength. The shear strength of the AAC infill is relied upon to replace the traditionally used insulating foam and to provide the shear capacity of the panel. A comprehensive experimental program was conducted on full scale sandwich panels subjected to bending. In this paper, detailed numerical modeling of the tested sandwich panels is reported. Nonlinear 3-D finite element modeling of the composite action of the sandwich panel is developed using ANSYS. Solid elements with different crashing and cracking capabilities and different constitutive laws were selected for the concrete and the AAC. Contact interface elements are used in this research to adequately model the shear transfer at the interface between the different layers. The numerical results showed good correlation with the experimental ones indicating the adequacy of the model in estimating the loading capacity of panels.

Keywords: Autoclaved Aerated Concrete, Concrete Sandwich Panels, Finite Element Modeling.

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Authors: G. V. Novikov, V. S. Sivozhelezov, S. S. Kolesnikov, K. V. Shaitan

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The study reports about the influence of binding of orthosteric ligands as well as point mutations on the conformational dynamics of β-2-adrenoreceptor. Using molecular dynamics simulation we found that there was a little fraction of active states of the receptor in its apo (ligand free) ensemble corresponded to its constitutive activity. Analysis of MD trajectories indicated that such spontaneous activation of the receptor is accompanied by the motion in intracellular part of its alpha-helices. Thus receptor’s constitutive activity directly results from its conformational dynamics. On the other hand the binding of a full agonist resulted in a significant shift of the initial equilibrium towards its active state. Finally, the binding of the inverse agonist stabilized the receptor in its inactive state. It is likely that the binding of inverse agonists might be a universal way of constitutive activity inhibition in vivo. Our results indicate that ligand binding redistribute pre-existing conformational degrees of freedom (in accordance to the Monod-Wyman-Changeux-Model) of the receptor rather than cause induced fit in it. Therefore, the ensemble of biologically relevant receptor conformations is encoded in its spatial structure, and individual conformations from that ensemble might be used by the cell in conformity with the physiological behavior.

Keywords: Seven-transmembrane receptors, constitutive activity, activation, x-ray crystallography, principal component analysis, molecular dynamics simulation.

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Authors: Amin Eisazadeh, Khairul Anuar Kassim, Hadi Nur

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The expansive nature of soils containing high amounts of clay minerals can be altered through chemical stabilization, resulting in a material suitable for construction purposes. The primary objective of this investigation was to study the changes induced in the molecular structure of phosphoric acid stabilized bentonite and lateritic soil using Nuclear Magnetic Resonance (NMR) and Fourier Transform Infrared (FTIR) spectroscopy. Based on the obtained data, it was found that a surface alteration mechanism was the main reason responsible for the improvement of treated soils. Furthermore, the results indicated that the Al present in the octahedral layer of clay minerals were more amenable to chemical attacks and also partly responsible for the formation of new products.

Keywords: Bentonite, Laterite clay, Molecularcharacterization, Phosphoric acid, Stabilization

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