Search results for: molecular dynamics simulation.

Authors: A. Galashev

Abstract:

Absorption spectra of infra-red (IR) radiation of the disperse water medium absorbing the most important greenhouse gases: CO2 , N2O , CH4 , C2H2 , C2H6 have been calculated by the molecular dynamics method. Loss of the absorbing ability at the formation of clusters due to a reduction of the number of centers interacting with IR radiation, results in an anti-greenhouse effect. Absorption of O3 molecules by the (H2O)50 cluster is investigated at its interaction with Cl- ions. The splitting of ozone molecule on atoms near to cluster surface was observed. Interaction of water cluster with Cl- ions causes the increase of integrated intensity of emission spectra of IR radiation, and also essential reduction of the similar characteristic of Raman spectrum. Relative integrated intensity of absorption of IR radiation for small water clusters was designed. Dependences of the quantity of weight on altitude for vapor of monomers, clusters, droplets, crystals and mass of all moisture were determined. The anti-greenhouse effect of clusters was defined as the difference of increases of average global temperature of the Earth, caused by absorption of IR radiation by free water molecules forming clusters, and absorption of clusters themselves. The greenhouse effect caused by clusters makes 0.53 K, and the antigreenhouse one is equal to 1.14 K. The increase of concentration of CO2 in the atmosphere does not always correlate with the amplification of greenhouse effect.

Keywords: Greenhouse gases, infrared absorption and Raman spectra, molecular dynamics method, water clusters.

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Authors: Azam Marjani, Saeed Shirazian

Abstract:

This work deals with modeling and simulation of SO2 removal in a ceramic membrane by means of FEM. A mass transfer model was developed to predict the performance of SO2 absorption in a chemical solvent. The model was based on solving conservation equations for gas component in the membrane. Computational fluid dynamics (CFD) of mass and momentum were used to solve the model equations. The simulations aimed to obtain the distribution of gas concentration in the absorption process. The effect of the operating parameters on the efficiency of the ceramic membrane was evaluated. The modeling findings showed that the gas phase velocity has significant effect on the removal of gas whereas the liquid phase does not affect the SO2 removal significantly. It is also indicated that the main mass transfer resistance is placed in the membrane and gas phase because of high tortuosity of the ceramic membrane.

Keywords: Gas separation, finite element, ceramic, sulphur dioxide, simulation.

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Authors: Brahim Belattar, Abdelhabib Bourouis

Abstract:

This paper describes important features of JAPROSIM, a free and open source simulation library implemented in Java programming language. It provides a framework for building discrete event simulation models. The process interaction world view adopted by JAPROSIM is discussed. We present the architecture and major components of the simulation library. A pedagogical example is given in order to illustrate how to use JAPROSIM for building discrete event simulation models. Further motivations are discussed and suggestions for improving our work are given.

Keywords: Discrete Event Simulation, Object-Oriented Simulation, JAPROSIM, Process Interaction Worldview, Java-based modeling and simulation.

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Authors: M. Kaggwa

Abstract:

Technology or lack of it will play an important role in Africa-s effort to achieve inclusive development. Although a key determinant of competitiveness, new technology can exacerbate exclusion of the majority from the mainstream economic activities. To minimise potential technology exclusion while leveraging its critical role in African-s development, requires insight into technology diffusion process. Using system dynamics approach, a technology diffusion model is presented. The frequency of interaction of people exposed to and those not exposed to technology, and the technology adoption rate - the fraction of people who embrace new technologies once they are exposed, are identified as the broad factors critical to technology diffusion to wider society enabling more people to be part of the economic growth process. Based on simulation results, it is recommends that these two broad factors should form part of national policy aimed at achieving inclusive and sustainable development in Africa.

Keywords: Inclusive Development, System Dynamics, Technology, Technology diffusion.

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Authors: David J. Chato, John B. McQuillen, Brian J.Motil, David F. Chao, Nengli Zhang

Abstract:

In order to better understand the performance of screen channel liquid acquisition devices (LADs) in liquid oxygen (LOX), a computational fluid dynamics (CFD) simulation of LOX passing through a LAD screen channel was conducted. In the simulation, the screen is taken as a 'porous jump' where the pressure drop across the screen depends on the incoming velocity and is formulated by Δp = Av + Bv2 . The CFD simulation reveals the importance of the pressure losses due to the flow entering from across the screen and impacting and merging with the channel flow and the vortices in the channel to the cumulative flow resistance. In fact, both the flow resistance of flows impact and mergence and the resistance created by vortices are much larger than the friction and dynamic pressure losses in the channel and are comparable to the flow resistance across the screen. Therefore, these resistances in the channel must be considered as part of the evaluation for the LAD channel performance. For proper operation of a LAD in LOX these resistances must be less than the bubble point pressure for the screen channel in LOX. The simulation also presents the pressure and velocity distributions within the LAD screen channel, expanding the understanding of the fluid flow characteristics within the channel.

Keywords: Liquid acquisition devices, liquid oxygen, pressure drop, vortex, bubble point, flow rate limitation.

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Authors: L. Mahdavian, M. Raouf

Abstract:

Three dimensional nanostructure materials have attracted the attention of many researches because the possibility to apply them for near future devices in sensors, catalysis and energy related. Tin dioxide is the most used material for gas sensing because its three-dimensional nanostructures and properties are related to the large surface exposed to gas adsorption. We propose the use of branch SnO2 nanowhiskers in interaction with ethanol. All Sn atoms are symmetric. The total energy, potential energy and Kinetic energy calculated for interaction between SnO2 and ethanol in different distances and temperatures. The calculations achieved by methods of Langevin Dynamic and Mont Carlo simulation. The total energy increased with addition ethanol molecules and temperature so interactions between them are endothermic.

Keywords: Tin dioxide, nanowhisker, Ethanol, Langevin Dynamic and Mont Carlo Simulation.

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Authors: Xie Kai, Laith K. Abbas, Chen Dongyang, Yang Fufeng, Rui Xiaoting

Abstract:

Effect of plunging motion on the pitch oscillating NACA0012 airfoil is investigated using computational fluid dynamics (CFD). A simulation model based on overset grid technology and k - ω shear stress transport (SST) turbulence model is established, and the numerical simulation results are compared with available experimental data and other simulations. Two cases of phase angle φ = 0, μ which represents the phase difference between the pitching and plunging motions of an airfoil are performed. Airfoil vortex generation, moving, and shedding are discussed in detail. Good agreements have been achieved with the available literature. The upward plunging motion made the equivalent angle of attack less than the actual one during pitching analysis. It is observed that the formation of the stall vortex is suppressed, resulting in a decrease in the lift coefficient and a delay of the stall angle. However, the downward plunging motion made the equivalent angle of attack higher the actual one.

Keywords: Dynamic stall, pitching-plunging, computational fluid dynamics, helicopter blade rotor, airfoil.

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Authors: Seong-Su Jeon, Seong-Jin Kim, Goon-Cherl Park

Abstract:

In this study, direct numerical simulation for the bubble condensation in the subcooled boiling flow was performed. The main goal was to develop the CFD modeling for the bubble condensation and to evaluate the accuracy of the VOF model with the developed CFD modeling. CFD modeling for the bubble condensation was developed by modeling the source terms in the governing equations of VOF model using UDF. In the modeling, the amount of condensation was determined using the interfacial heat transfer coefficient obtained from the bubble velocity, liquid temperature and bubble diameter every time step. To evaluate the VOF model using the CFD modeling for the bubble condensation, CFD simulation results were compared with SNU experimental results such as bubble volume and shape, interfacial area, bubble diameter and bubble velocity. Simulation results predicted well the behavior of the actual condensing bubble. Therefore, it can be concluded that the VOF model using the CFD modeling for the bubble condensation will be a useful computational fluid dynamics tool for analyzing the behavior of the condensing bubble in a wide range of the subcooled boiling flow.

Keywords: Bubble condensation, CFD modeling, Subcooled boiling flow, VOF model.

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Authors: Adil Loya, Ali Haider, Arslan A. Ghaffor, Abubaker Siddique

Abstract:

Simulation and modelling of Unmanned Aerial Vehicle (UAV) has gained wide popularity in front of aerospace community. The demand of designing and modelling optimized control system for UAV has increased ten folds since last decade, as next generation warfare is dependent on unmanned technologies. Therefore, this research focuses on the simulation of nonlinear UAV dynamics on Simulink and its integration with Flightgear. There has been lots of research on implementation of optimizing control using Simulink, however, there are fewer known techniques to simulate these dynamics over Flightgear and a tedious technique of acquiring data has been tackled in this research horizon. Sending data to Flightgear is easy but receiving it from Simulink is not that straight forward, i.e. we can only receive control data on the output. However, in this research we have managed to get the data out from the Flightgear by implementation of level 2 s-function block within Simulink. Moreover, the results captured from Flightgear over a Universal Datagram Protocol (UDP) communication are then compared with the attitude signal that were sent previously. This provide useful information regarding the difference in outputs attained from Simulink to Flightgear. It was found that values received on Simulink were in high agreement with that of the Flightgear output. And complete study has been conducted in a discrete way.

Keywords: aerospace, flight control, FlightGear, communication, Simulink

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Authors: J. Fernandez, N. Aguilar, R. Fernandez de Canete, J. C. Ramos-Diaz

Abstract:

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.

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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: Weihao Chung, Iau-Teh Wang, Yu-Hsi Hu

Abstract:

This is the second part of the paper. It, aside from the core subroutine test reported previously, focuses on the simulation of turbulence governed by the full STF Navier-Stokes equations on a large scale. Law of the wall is found plausible in this study as a model of the boundary layer dynamics. Model validations proceed to include velocity profiles of a stationary turbulent Couette flow, pure sloshing flow simulations, and the identification of water-surface inclination due to fluid accelerations. Errors resulting from the irrotational and hydrostatic assumptions are explored when studying a wind-driven water circulation with no shakings. Illustrative examples show that this numerical strategy works for the simulation of sloshing-shear mixed flow in a 3-D rigid rectangular base tank.

Keywords: potential flow theory, sloshing flow, space-timefiltering, order of accuracy.

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Authors: Jiri Barta

Abstract:

This paper deals with a simulation programs and technologies using in the educational process for members of the crisis management. Risk analysis, simulation, preparation and planning are among the main activities of workers of crisis management. Made correctly simulation of emergency defines the extent of the danger. On this basis, it is possible to effectively prepare and plan measures to minimize damage. The paper is focused on simulation programs that are trained at the University of Defence. Implementation of the outputs from simulation programs in decision-making processes of crisis staffs is one of the main tasks of the research project.

Keywords: Crisis Management, Continuity, Critical Infrastructure, Dangerous substance, Education, Flood, Simulation Programs.

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Authors: Jixiang Zhang, Guocheng Wang

Abstract:

A dynamic of Bertrand duopoly game is analyzed, where players use different production methods and choose their prices with bounded rationality. The equilibriums of the corresponding discrete dynamical systems are investigated. The stability conditions of Nash equilibrium under a local adjustment process are studied. The stability conditions of Nash equilibrium under a local adjustment process are studied. The stability of Nash equilibrium, as some parameters of the model are varied, gives rise to complex dynamics such as cycles of higher order and chaos. On this basis, we discover that an increase of adjustment speed of bounded rational player can make Bertrand market sink into the chaotic state. Finally, the complex dynamics, bifurcations and chaos are displayed by numerical simulation.

Keywords: Bertrand duopoly model, Discrete dynamical system, Heterogeneous expectations, Nash equilibrium.

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Authors: Ruiheng Li, Amir Parsa Anvar, Amir M. Anvar, Tien-Fu Lu

Abstract:

High redundancy and strong uncertainty are two main characteristics for underwater robotic manipulators with unlimited workspace and mobility, but they also make the motion planning and control difficult and complex. In order to setup the groundwork for the research on control schemes, the mathematical representation is built by using the Denavit-Hartenberg (D-H) method [9]&[12]; in addition to the geometry of the manipulator which was studied for establishing the direct and inverse kinematics. Then, the dynamic model is developed and used by employing the Lagrange theorem. Furthermore, derivation and computer simulation is accomplished using the MATLAB environment. The result obtained is compared with mechanical system dynamics analysis software, ADAMS. In addition, the creation of intelligent artificial skin using Interlink Force Sensing ResistorTM technology is presented as groundwork for future work

Keywords: Manipulator System, Robot, AUV, Denavit- Hartenberg method Lagrange theorem, MALTAB, ADAMS, Direct and Inverse Kinematics, Dynamics, PD Control-law, Interlink Force Sensing ResistorTM, intelligent artificial skin system.

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Authors: Eugene Kindler

Abstract:

The present paper is oriented to problems of simulation of anticipatory systems, namely those that use simulation models for the aid of anticipation. A certain analogy between use of simulation and imagining will be applied to make the explication more comprehensible. The paper will be completed by notes of problems and by some existing applications. The problems consist in the fact that simulation of the mentioned anticipatory systems end is simulation of simulating systems, i.e. in computer models handling two or more modeled time axes that should be mapped to real time flow in a nondescent manner. Languages oriented to objects, processes and blocks can be used to surmount the problems.

Keywords: Anticipatory systems, Nested computer models, Discrete event simulation, Simula.

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Authors: Anand B. Desamala, Anjali Dasari, Vinayak Vijayan, Bharath K. Goshika, Ashok K. Dasmahapatra, Tapas K. Mandal

Abstract:

In the present study, computational fluid dynamics (CFD) simulation has been executed to investigate the transition boundaries of different flow patterns for moderately viscous oil-water (viscosity ratio 107, density ratio 0.89 and interfacial tension of 0.032 N/m.) two-phase flow through a horizontal pipeline with internal diameter and length of 0.025 m and 7.16 m respectively. Volume of Fluid (VOF) approach including effect of surface tension has been employed to predict the flow pattern. Geometry and meshing of the present problem has been drawn using GAMBIT and ANSYS FLUENT has been used for simulation. A total of 47037 quadrilateral elements are chosen for the geometry of horizontal pipeline. The computation has been performed by assuming unsteady flow, immiscible liquid pair, constant liquid properties, co-axial flow and a T-junction as entry section. The simulation correctly predicts the transition boundaries of wavy stratified to stratified mixed flow. Other transition boundaries are yet to be simulated. Simulated data has been validated with our own experimental results.

Keywords: CFD simulation, flow pattern transition, moderately viscous oil-water flow, prediction of flow transition boundary, VOF technique.

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Authors: G. B. M. Carvalho, V. A. C. Vale, E. T. L. Cöuras Ford

Abstract:

With the aim of increasing the levels of comfort and security structures, the study of dynamic loads on buildings has been one of the focuses in the area of control engineering, civil engineering and architecture. Thus, this work presents a study based on simulation of the dynamics of buildings in the form of portico subjected to wind action, besides presenting an action of passive control, using for this the dynamics of the structure, consequently representing a system appropriated on environmental issues. These control systems are named the dynamic vibration absorbers.

Keywords: Dynamic vibration absorber, structure, comfort, safety, wind behavior, structure.

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Authors: Janis Buls

Abstract:

This paper examines the concept of simulation from a modelling viewpoint. How can one Mealy machine simulate the other one? We create formalism for simulation of Mealy machines. The injective s–morphism of the machine semigroups induces the simulation of machines [1]. We present the example of s–morphism such that it is not a homomorphism of semigroups. The story for the surjective s–morphisms is quite different. These are homomorphisms of semigroups but there exists the surjective s–morphism such that it does not induce the simulation.

Keywords: Mealy machine, simulation, machine semigroup, injective s–morphism, surjective s–morphisms.

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Authors: Paola Lecca, Lorenzo Dematte

Abstract:

Reactiondiffusion systems are mathematical models that describe how the concentration of one or more substances distributed in space changes under the influence of local chemical reactions in which the substances are converted into each other, and diffusion which causes the substances to spread out in space. The classical representation of a reaction-diffusion system is given by semi-linear parabolic partial differential equations, whose general form is ÔêétX(x, t) = DΔX(x, t), where X(x, t) is the state vector, D is the matrix of the diffusion coefficients and Δ is the Laplace operator. If the solute move in an homogeneous system in thermal equilibrium, the diffusion coefficients are constants that do not depend on the local concentration of solvent and of solutes and on local temperature of the medium. In this paper a new stochastic reaction-diffusion model in which the diffusion coefficients are function of the local concentration, viscosity and frictional forces of solvent and solute is presented. Such a model provides a more realistic description of the molecular kinetics in non-homogenoeus and highly structured media as the intra- and inter-cellular spaces. The movement of a molecule A from a region i to a region j of the space is described as a first order reaction Ai k- → Aj , where the rate constant k depends on the diffusion coefficient. Representing the diffusional motion as a chemical reaction allows to assimilate a reaction-diffusion system to a pure reaction system and to simulate it with Gillespie-inspired stochastic simulation algorithms. The stochastic time evolution of the system is given by the occurrence of diffusion events and chemical reaction events. At each time step an event (reaction or diffusion) is selected from a probability distribution of waiting times determined by the specific speed of reaction and diffusion events. Redi is the software tool, developed to implement the model of reaction-diffusion kinetics and dynamics. It is a free software, that can be downloaded from http://www.cosbi.eu. To demonstrate the validity of the new reaction-diffusion model, the simulation results of the chaperone-assisted protein folding in cytoplasm obtained with Redi are reported. This case study is redrawing the attention of the scientific community due to current interests on protein aggregation as a potential cause for neurodegenerative diseases.

Keywords: Reaction-diffusion systems, Fick's law, stochastic simulation algorithm.

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Authors: Sufian Ashraf Mazhari, Surendra Kumar

Abstract:

Robot manipulators are highly coupled nonlinear systems, therefore real system and mathematical model of dynamics used for control system design are not same. Hence, fine-tuning of controller is always needed. For better tuning fast simulation speed is desired. Since, Matlab incorporates LAPACK to increase the speed and complexity of matrix computation, dynamics, forward and inverse kinematics of PUMA 560 is modeled on Matlab/Simulink in such a way that all operations are matrix based which give very less simulation time. This paper compares PID parameter tuning using Genetic Algorithm, Simulated Annealing, Generalized Pattern Search (GPS) and Hybrid Search techniques. Controller performances for all these methods are compared in terms of joint space ITSE and cartesian space ISE for tracking circular and butterfly trajectories. Disturbance signal is added to check robustness of controller. GAGPS hybrid search technique is showing best results for tuning PID controller parameters in terms of ITSE and robustness.

Keywords: Controller Tuning, Genetic Algorithm, Pattern Search, Robotic Controller, Simulated Annealing.

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Authors: Praveen Kumar, Nitin Kumar, Hemant Kumar

Abstract:

The modernization of computer technology and commercial computational fluid dynamic (CFD) simulation has given better detailed results as compared to experimental investigation techniques. CFD techniques are widely used in different field due to its flexibility and performance. Evaluation of pipeline erosion is complex phenomenon to solve by numerical arithmetic technique, whereas CFD simulation is an easy tool to resolve that type of problem. Erosion wear behaviour due to solid–liquid mixture in the slurry pipeline has been investigated using commercial CFD code in FLUENT. Multi-phase Euler-Lagrange model was adopted to predict the solid particle erosion wear in 22.5° pipe bend for the flow of bottom ash-water suspension. The present study addresses erosion prediction in three dimensional 22.5° pipe bend for two-phase (solid and liquid) flow using finite volume method with standard k-ε turbulence, discrete phase model and evaluation of erosion wear rate with varying velocity 2-4 m/s. The result shows that velocity of solid-liquid mixture found to be highly dominating parameter as compared to solid concentration, density, and particle size. At low velocity, settling takes place in the pipe bend due to low inertia and gravitational effect on solid particulate which leads to high erosion at bottom side of pipeline.

Keywords: Computational fluid dynamics, erosion, slurry transportation, k-ε Model.

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Authors: A. Badarudin, C. S. Oon, S. N. Kazi, N. Nik-Ghazali, Y. J. Lee, W. T. Chong

Abstract:

An experimental and simulation flight test has been carried out to evaluate the longitudinal gliding characteristics of a lifting body with blunted half-cone geometry. The novelty here is the lifting body's pitch control mechanism, which consists of a pair of leading-edge rotating cylinders. Flight simulation uses aerodynamic data from computational fluid dynamics supported by wind-tunnel test. Flight test consists of releasing an aluminum lifting body model from a moving vehicle at the appropriate wind speed while measuring the lifting body's variation of altitude against time of flight. Results show that leading-edge rotating cylinder is able to give small amounts of improvement to the longitudinal stability and pitch control to the lifting body.

Keywords: Lifting body, pitch control, aerodynamic, rotating cylinder.

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Authors: Theodore N.S. Karfakis, Anna Andrade, Carolina Volkmer-Castilho, Dennis R. Valle, Eric Arets, Paul van Gardingen

Abstract:

The aim of the work presented here was to either use existing forest dynamic simulation models or calibrate a new one both within the SYMFOR framework with the purpose of examining changes in stand level basal area and functional composition in response to selective logging considering trees > 10 cm d.b.h for two areas of undisturbed Amazonian non flooded tropical forest in Brazil and one in Peru. Model biological realism was evaluated for forest in the undisturbed and selectively logged state and it was concluded that forest dynamics were realistically represented. Results of the logging simulation experiments showed that in relation to undisturbed forest simulation subject to no form of harvesting intervention there was a significant amount of change over a 90 year simulation period that was positively proportional to the intensity of logging. Areas which had in the dynamic equilibrium of undisturbed forest a greater proportion of a specific ecological guild of trees known as the light hardwoods (LHW’s) seemed to respond more favorably in terms of less deviation but only within a specific range of baseline forest composition beyond which compositional diversity became more important. These finds are in line partially with practical management experience and partiality basic systematics theory respectively.

Keywords: Amazonbasin, ecological species guild, selective logging, simulation modeling.

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Authors: Homa Torabizadeh

Abstract:

This study proposes a basic molecular formula for all proteins. A total of 10,739 proteins belonging to 9 different protein groups classified on the basis of their functions were selected randomly. They included enzymes, storage proteins, hormones, signalling proteins, structural proteins, transport proteins, immunoglobulins or antibodies, motor proteins and receptor proteins. After obtaining the protein molecular formula using the ProtParam tool, the H/C, N/C, O/C, and S/C ratios were determined for each randomly selected sample. In this case, H, N, O, and S coefficients were specified per carbon atom. Surprisingly, the results demonstrated that H, N, O, and S coefficients for all 10,739 proteins are similar and highly correlated. This study demonstrates that despite differences in the structure and function, all known proteins have a similar basic molecular formula CnH1.58 ± 0.015nN0.28 ± 0.005nO0.30 ± 0.007nS0.01 ± 0.002n. The total correlation between all coefficients was found to be 0.9999.

Keywords: Protein molecular formula, Basic unit formula, Protparam tool.

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Authors: Vicente F. P. Aleixo, Augusto C. F. Saraiva, Jordan Del Nero

Abstract:

The production of devices in nanoscale with specific molecular rectifying function is one of the most significant goals in state-of-art technology. In this work we show by ab initio quantum mechanics calculations coupled with non-equilibrium Green function, the design of an organic two-terminal device. These molecular structures have molecular source and drain with several bridge length (from five up to 11 double bonds). Our results are consistent with significant features as a molecular rectifier and can be raised up as: (a) it can be used as bi-directional symmetrical rectifier; (b) two devices integrated in one (FET with one operational region, and Thyristor thiristor); (c) Inherent stability due small intrinsic capacitance under forward/reverse bias. We utilize a scheme for the transport mechanism based on previous properties of ¤Ç bonds type that can be successfully utilized to construct organic nanodevices.

Keywords: ab initio, Carotenoid, Charge Transfer, Nanodevice

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Authors: Mohamed H. Elhsnawi, Mesbah M. Salem, Saleh B. Mohamed

Abstract:

Numerical simulation performed to investigate the behavior of the high pressure hydrogen jetting of air. High pressure hydrogen (30–40 MPa) was injected to air at atmospheric pressure through 2mm orifice. Numerical simulations were performed with Kiva3V code with 2D axisymmetric geometry. Numerical simulations showed that auto ignition of high pressure hydrogen to air are possible due to molecular diffusion. Auto ignition was predicted at hydrogen-air contact surface due to mass and energy exchange between high temperature hydrogen and air heated by shock wave.

Keywords: Spontaneous Ignition, Diffusion Ignition, Hydrogen ignition, Hydrogen Jet.

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Authors: Debabrata Das, Pankaj Dutta

Abstract:

Along with forward supply chain organization needs to consider the impact of reverse logistics due to its economic advantage, social awareness and strict legislations. In this paper, we develop a system dynamics framework for a closed-loop supply chain with fuzzy demand and fuzzy collection rate by incorporating product exchange policy in forward channel and various recovery options in reverse channel. The uncertainty issues associated with acquisition and collection of used product have been quantified using possibility measures. In the simulation study, we analyze order variation at both retailer and distributor level and compare bullwhip effects of different logistics participants over time between the traditional forward supply chain and the closed-loop supply chain. Our results suggest that the integration of reverse logistics can reduce order variation and bullwhip effect of a closed-loop system. Finally, sensitivity analysis is performed to examine the impact of various parameters on recovery process and bullwhip effect.

Keywords: Bullwhip Effect, Fuzzy Possibility Measures, Reverse Supply Chain, System Dynamics.

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Authors: Salem El-tohami Ashoor

Abstract:

Here, we have shown the reaction of [Cr(ArN(CH2)3NAr)2Cl2] (1) where (Ar = 2,6-Pri 2C6H3) and in presence of NaCp (2) (Cp= C5H5 = cyclopentadien), with a center coordination η5 interaction between Cp as co-ligand and chromium metal center, for optimization we used density functional theory (DFT), under methods, explicitly including electrons correlations, for the final calculations as MB3LYP (Becke) (Lee–Yang–Parr) level of theory we used to obtain more exact results. This complex was calculated as electronic energy for molecular system, because the calculation accounting all electrons correlations interactions. The optimised of [Cr(ArN(CH2)3NAr)2(η5-Cp)] (Ar = 2,6-Pri2C6H3 and Cp = C5H5) was found to be thermally stable. By using Dewar-Chatt-Duncanson model, as a basis of the molecular orbital (MO) analysis and showed the highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital LUMO.

Keywords: Chromium (III) cyclopentadienyl complexes, DFT, MO, HOMO, LUMO.

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Authors: Harish Kumar, Hussein Yahia, Oriol Pont, Michel Haissaguerre, Nicolas Derval, Meleze Hocini

Abstract:

The analysis to detect arrhythmias and life-threatening conditions are highly essential in today world and this analysis can be accomplished by advanced non-linear processing methods for accurate analysis of the complex signals of heartbeat dynamics. In this perspective, recent developments in the field of multiscale information content have lead to the Microcanonical Multiscale Formalism (MMF). We show that such framework provides several signal analysis techniques that are especially adapted to the study of heartbeat dynamics. In this paper, we just show first hand results of whether the considered heartbeat dynamics signals have the multiscale properties by computing local preticability exponents (LPEs) and the Unpredictable Points Manifold (UPM), and thereby computing the singularity spectrum.

Keywords: Microcanonical Multiscale Formalism (MMF), UnpredictablePoints Manifold (UPM), Heartbeat Dynamics.

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