Search results for: turbulent and molecular diffusion

Authors: Fadi Eleiwi, Taous Meriem Laleg-Kirati

Abstract:

This paper presents a complete dynamic modeling of a membrane distillation process. The model contains two consistent dynamic models. A 2D advection-diffusion equation for modeling the whole process and a modified heat equation for modeling the membrane itself. The complete model describes the temperature diffusion phenomenon across the feed, membrane, permeate containers and boundary layers of the membrane. It gives an online and complete temperature profile for each point in the domain. It explains heat conduction and convection mechanisms that take place inside the process in terms of mathematical parameters, and justify process behavior during transient and steady state phases. The process is monitored for any sudden change in the performance at any instance of time. In addition, it assists maintaining production rates as desired, and gives recommendations during membrane fabrication stages. System performance and parameters can be optimized and controlled using this complete dynamic model. Evolution of membrane boundary temperature with time, vapor mass transfer along the process, and temperature difference between membrane boundary layers are depicted and included. Simulations were performed over the complete model with real membrane specifications. The plots show consistency between 2D advection-diffusion model and the expected behavior of the systems as well as literature. Evolution of heat inside the membrane starting from transient response till reaching steady state response for fixed and varying times is illustrated.

Keywords: Membrane distillation, Dynamical modeling, Advection-diffusion equation, Thermal equilibrium, Heat equation.

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Authors: Wooyoung Jung, Ghang Lee

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This paper reports the worldwide status of building information modeling (BIM) adoption from the perspectives of the engagement level, the Hype Cycle model, the technology diffusion model, and BIM services. An online survey was distributed, and 156 experts from six continents responded. Overall, North America was the most advanced continent, followed by Oceania and Europe. Countries in Asia perceived their phase mainly as slope of enlightenment (mature) in the Hype Cycle model. In the technology diffusion model, the main BIM-users worldwide were “early majority” (third phase), but those in the Middle East/Africa and South America were “early adopters” (second phase). In addition, the more advanced the country, the more number of BIM services employed in general. In summary, North America, Europe, Oceania, and Asia were advancing rapidly toward the mature stage of BIM, whereas the Middle East/Africa and South America were still in the early phase. The simple indexes used in this study may be used to track the worldwide status of BIM adoption in long-term surveys.

Keywords: BIM adoption, BIM services, Hype Cycle model, Technology diffusion model.

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Authors: Tudor Barbu

Abstract:

We present a robust nonlinear parabolic partial differential equation (PDE)-based denoising scheme in this article. Our approach is based on a second-order anisotropic diffusion model that is described first. Then, a consistent and explicit numerical approximation algorithm is constructed for this continuous model by using the finite-difference method. Finally, our restoration experiments and method comparison, which prove the effectiveness of this proposed technique, are discussed in this paper.

Keywords: Image denoising and restoration, nonlinear PDE model, anisotropic diffusion, numerical approximation scheme, finite differences.

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Authors: Tuqa Abdulrazzaq, Hussein Togun, M. K. A. Ariffin, S. N. Kazi, NM Adam, S. Masuri

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Turbulent heat transfer to fluid flow through channel with triangular ribs of different angles are presented in this paper. Ansys 14 ICEM and Ansys 14 Fluent are used for meshing process and solving Navier stokes equations respectively. In this investigation three angles of triangular ribs with the range of Reynolds number varied from 20000 to 60000 at constant surface temperature are considered. The results show that the Nusselt number increases with the increase of Reynolds number for all cases at constant surface temperature. According to the profile of local Nusselt number on ribs walled of channel, the peak is at the midpoint between the two ribs. The maximum value of average Nusselt number is obtained for triangular ribs of angel 60°and at Reynolds number of 60000 compared to the Nusselt number for the ribs of angel 90° and 45° and at same Reynolds number. The recirculation regions generated by the ribs corresponding to the velocity streamline show the largest recirculation region at triangular ribs of angle 60° which also provides the highest enhancement of heat transfer.

Keywords: Ribs channel, Turbulent flow, Heat transfer enhancement, Recirculation flow.

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Authors: Azli Abd. Razak, Yusli Yaakob, Mohd Nazir Ramli

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This study comprehensively simulate the use of k-ε model for predicting flow and heat transfer with measured flow field data in a stationary duct with elucidates on the detailed physics encountered in the fully developed flow region, and the sharp 180° bend region. Among the major flow features predicted with accuracy are flow transition at the entrance of the duct, the distribution of mean and turbulent quantities in the developing, fully developed, and sharp 180° bend, the development of secondary flows in the duct cross-section and the sharp 180° bend, and heat transfer augmentation. Turbulence intensities in the sharp 180° bend are found to reach high values and local heat transfer comparisons show that the heat transfer augmentation shifts towards the wall and along the duct. Therefore, understanding of the unsteady heat transfer in sharp 180° bends is important. The design and simulation are related to concept of fluid mechanics, heat transfer and thermodynamics. Simulation study has been conducted on the response of turbulent flow in a rectangular duct in order to evaluate the heat transfer rate along the small scale multiple rectangular duct

Keywords: Heat transfer, turbulence, rectangular duct, simulation.

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Authors: S. Kulsri, M. Jaroensutasinee, K. Jaroensutasinee

Abstract:

We developed a method based on quasi-molecular modelling to simulate the fall of water drops on horizontally smooth and rough surfaces. Each quasi-molecule was a group of particles that interacted in a fashion entirely analogous to classical Newtonian molecular interactions. When a falling water droplet was simulated at low impact velocity on both smooth and rough surfaces, the droplets moved periodically (i.e. the droplets moved up and down for a certain period, finally they stopped moving and reached a steady state), spreading and recoiling without splash or break-up. Spreading rates of falling water droplets increased rapidly as time increased until the spreading rate reached its steady state at time t ~ 0.25 s for rough surface and t ~ 0.40 s for smooth surface. The droplet height above both surfaces decreased as time increased, remained constant after the droplet diameter attained a maximum value and reached its steady state at time t ~ 0.4 s. However, rough surface had higher spreading rates of falling water droplets and lower height on the surface than smooth one.

Keywords: Quasi-molecular modelling, particle modelling, molecular aggregate approach.

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Authors: Dhruvit S. Berawala, Jann R. Ursin, Obrad Slijepcevic

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Shale gas is one of the most rapidly growing forms of natural gas. Unconventional natural gas deposits are difficult to characterize overall, but in general are often lower in resource concentration and dispersed over large areas. Moreover, gas is densely packed into the matrix through adsorption which accounts for large volume of gas reserves. Gas production from tight shale deposits are made possible by extensive and deep well fracturing which contacts large fractions of the formation. The conventional reservoir modelling and production forecasting methods, which rely on fluid-flow processes dominated by viscous forces, have proved to be very pessimistic and inaccurate. This paper presents a new approach to forecast shale gas production by detailed modeling of gas desorption, diffusion and non-linear flow mechanisms in combination with statistical representation of these processes. The representation of the model involves a cube as a porous media where free gas is present and a sphere (SiC: Sphere in Cube model) inside it where gas is adsorbed on to the kerogen or organic matter. Further, the sphere is considered consisting of many layers of adsorbed gas in an onion-like structure. With pressure decline, the gas desorbs first from the outer most layer of sphere causing decrease in its molecular concentration. The new available surface area and change in concentration triggers the diffusion of gas from kerogen. The process continues until all the gas present internally diffuses out of the kerogen, gets adsorbs onto available surface area and then desorbs into the nanopores and micro-fractures in the cube. Each SiC idealizes a gas pathway and is characterized by sphere diameter and length of the cube. The diameter allows to model gas storage, diffusion and desorption; the cube length takes into account the pathway for flow in nanopores and micro-fractures. Many of these representative but general cells of the reservoir are put together and linked to a well or hydraulic fracture. The paper quantitatively describes these processes as well as clarifies the geological conditions under which a successful shale gas production could be expected. A numerical model has been derived which is then compiled on FORTRAN to develop a simulator for the production of shale gas by considering the spheres as a source term in each of the grid blocks. By applying SiC to field data, we demonstrate that the model provides an effective way to quickly access gas production rates from shale formations. We also examine the effect of model input properties on gas production.

Keywords: Sphere in Cube Grid Approach to Modelling of Shale Gas Production Using Non-Linear Flow Mechanisms

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Authors: B. Murali Krishna, J. M. Mallikarjuna

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This paper deals with the experimental investigations of the in-cylinder tumble flows in an unfired internal combustion engine with a flat piston at the engine speeds ranging from 400 to 1000 rev/min., and also with the dome and dome-cavity pistons at an engine speed of 1000 rev/min., using particle image velocimetry. From the two-dimensional in-cylinder flow measurements, tumble flow analysis is carried out in the combustion space on a vertical plane passing through cylinder axis. To analyze the tumble flows, ensemble average velocity vectors are used and to characterize it, tumble ratio is estimated. From the results, generally, we have found that tumble ratio varies mainly with crank angle position. Also, at the end of compression stroke, average turbulent kinetic energy is more at higher engine speeds. We have also found that, at 330 crank angle position, flat piston shows an improvement of about 85 and 23% in tumble ratio, and about 24 and 2.5% in average turbulent kinetic energy compared to dome and dome-cavity pistons respectively

Keywords: In-cylinder flow, Dome piston, Cavity, Tumble, PIV

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Authors: Randhir Singh Baghel, Joydip Dhar, Renu Jain

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In this paper, for the understanding of the phytoplankton dynamics in marine ecosystem, a susceptible and an infected class of phytoplankton population is considered in spatiotemporal domain. Here, the susceptible phytoplankton is growing logistically and the growth of infected phytoplankton is due to the instantaneous Holling type-II infection response function. The dynamics are studied in terms of the local and global stabilities for the system and further explore the possibility of Hopf -bifurcation, taking the half saturation period as (i.e., ) the bifurcation parameter in temporal domain. It is also observe that the reaction diffusion system exhibits spatiotemporal chaos and pattern formation in phytoplankton dynamics, which is particularly important role play for the spatially extended phytoplankton system. Also the effect of the diffusion coefficient on the spatial system for both one and two dimensional case is obtained. Furthermore, we explore the higher-order stability analysis of the spatial phytoplankton system for both linear and no-linear system. Finally, few numerical simulations are carried out for pattern formation.

Keywords: Phytoplankton dynamics, Reaction-diffusion system, Local stability, Hopf-bifurcation, Global stability, Chaos, Pattern Formation, Higher-order stability analysis.

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Authors: R. Pernicová

Abstract:

Chloride resistance in Ultra High Performance Concrete (UHPC) is determined in this paper. This work deals with the one dimension chloride transport, which can be potentially dangerous particularly for the durability of concrete structures. Risk of reinforcement corrosion due to exposure to the concrete surface to direct the action of chloride ions (mainly in the form de-icing salts or groundwater) is dangerously increases. The measured data are investigated depending on the depth of penetration of chloride ions into the concrete structure. Comparative measurements with normal strength concrete are done as well. The experimental results showed that UHCP have improved resistance of chlorides penetration than NSC and also chloride diffusion depth is significantly lower in UHCP.

Keywords: Chloride, One dimensional diffusion, Transport, Salinity, UHPC.

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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.

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Authors: T. Kamalakis, I. Neokosmidis, D. Varoutas, T. Sphicopoulos

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The photonic component industry is a highly innovative industry with a large value chain. In order to ensure the growth of the industry much effort must be devoted to road mapping activities. In such activities demand and price evolution forecasting tools can prove quite useful in order to help in the roadmap refinement and update process. This paper attempts to provide useful guidelines in roadmapping of optical components and considers two models based on diffusion theory and the extended learning curve for demand and price evolution forecasting.

Keywords: Roadmapping, Photonic Components, Forecasting, Diffusion Theory.

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Authors: Salah Alrabeei, Mohammad Yousuf

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The goal of option pricing theory is to help the investors to manage their money, enhance returns and control their financial future by theoretically valuing their options. Modeling option pricing by Black-School models with jumps guarantees to consider the market movement. However, only numerical methods can solve this model. Furthermore, not all the numerical methods are efficient to solve these models because they have nonsmoothing payoffs or discontinuous derivatives at the exercise price. In this paper, the exponential time differencing (ETD) method is applied for solving partial integrodifferential equations arising in pricing European options under Merton’s and Kou’s jump-diffusion models. Fast Fourier Transform (FFT) algorithm is used as a matrix-vector multiplication solver, which reduces the complexity from O(M2) into O(M logM). A partial fraction form of Pad`e schemes is used to overcome the complexity of inverting polynomial of matrices. These two tools guarantee to get efficient and accurate numerical solutions. We construct a parallel and easy to implement a version of the numerical scheme. Numerical experiments are given to show how fast and accurate is our scheme.

Keywords: Integral differential equations, L-stable methods, pricing European options, Jump–diffusion model.

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Authors: Vikas Tewari, K.R. Pardasani

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Calcium is very important for communication among the neurons. It is vital in a number of cell processes such as secretion, cell movement, cell differentiation. To reduce the system of reactiondiffusion equations of [Ca2+] into a single equation, two theories have been proposed one is excess buffer approximation (EBA) other is rapid buffer approximation (RBA). The RBA is more realistic than the EBA as it considers both the mobile and stationary endogenous buffers. It is valid near the mouth of the channel. In this work we have studied the effects of different types of buffers on calcium diffusion under RBA. The novel thing studied is the effect of sodium ions on calcium diffusion. The model has been made realistic by considering factors such as variable [Ca2+], [Na+] sources, sodium-calcium exchange protein(NCX), Sarcolemmal Calcium ATPase pump. The proposed mathematical leads to a system of partial differential equations which has been solved numerically to study the relationships between different parameters such as buffer concentration, buffer disassociation rate, calcium permeability. We have used Forward Time Centred Space (FTCS) approach to solve the system of partial differential equations.

Keywords: rapid buffer approximation, sodium-calcium exchangeprotein, Sarcolemmal Calcium ATPase pump, buffer disassociationrate, forward time centred space.

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Authors: Ahmad Amiri, Hamed K. Arzani, S. N. Kazi, B. T. Chew

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Since graphene nanoplatelet (GNP) is a promising material due to desirable thermal properties, this paper is related to the thermophysical and heat transfer performance of covalently functionalized GNP-based water/ethylene glycol nanofluid through an annular channel. After experimentally measuring thermophysical properties of prepared samples, a computational fluid dynamics study has been carried out to examine the heat transfer and pressure drop of well-dispersed and stabilized nanofluids. The effect of concentration of GNP and Reynolds number at constant wall temperature boundary condition under turbulent flow regime on convective heat transfer coefficient has been investigated. Based on the results, for different Reynolds numbers, the convective heat transfer coefficient of the prepared nanofluid is higher than that of the base fluid. Also, the enhancement of convective heat transfer coefficient and thermal conductivity increase with the increase of GNP concentration in base-fluid. Based on the results of this investigation, there is a significant enhancement on the heat transfer rate associated with loading well-dispersed GNP in base-fluid.

Keywords: Nanofluid, turbulent flow, forced convection flow, graphene, annular, annulus.

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Authors: Guohua Tu, Zhi Fu, Zhiwei Hu, Neil D Sandham, Jianqiang Chen

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Tripping of boundary-layers from laminar to turbulent flow, which may be necessary in specific practical applications, requires high amplitude disturbances to be introduced into the boundary layers without large drag penalties. As a possible improvement on fixed trip devices, a technique based on vortex shedding for enhancing supersonic flow transition is demonstrated in the present paper for a Mach 1.5 boundary layer. The compressible Navier-Stokes equations are solved directly using a high-order (fifth-order in space and third-order in time) finite difference method for small-scale cylinders suspended transversely near the wall. For cylinders with proper diameter and mount location, asymmetry vortices shed within the boundary layer are capable of tripping laminar-turbulent transition. Full three-dimensional simulations showed that transition was enhanced. A parametric study of the size and mounting location of the cylinder is carried out to identify the most effective setup. It is also found that the vortex shedding can be suppressed by some factors such as wall effect.

Keywords: Boundary layer instability, boundary layer transition, vortex shedding, supersonic flows, flow control.

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Authors: Muhammad Amjad Sohail, Prof. Yan Chao, Mukkarum Husain

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Flow field around hypersonic vehicles is very complex and difficult to simulate. The boundary layers are squeezed between shock layer and body surface. Resolution of boundary layer, shock wave and turbulent regions where the flow field has high values is difficult of capture. Detached eddy simulation (DES) is a modification of a RANS model in which the model switches to a subgrid scale formulation in regions fine enough for LES calculations. Regions near solid body boundaries and where the turbulent length scale is less than the maximum grid dimension are assigned the RANS mode of solution. As the turbulent length scale exceeds the grid dimension, the regions are solved using the LES mode. Therefore the grid resolution is not as demanding as pure LES, thereby considerably cutting down the cost of the computation. In this research study hypersonic flow is simulated at Mach 8 and different angle of attacks to resolve the proper boundary layers and discontinuities. The flow is also simulated in the long wake regions. Mesh is little different than RANS simulations and it is made dense near the boundary layers and in the wake regions to resolve it properly. Hypersonic blunt cone cylinder body with frustrum at angle 5o and 10 o are simulated and there aerodynamics study is performed to calculate aerodynamics characteristics of different geometries. The results and then compared with experimental as well as with some turbulence model (SA Model). The results achieved with DES simulation have very good resolution as well as have excellent agreement with experimental and available data. Unsteady simulations are performed for DES calculations by using duel time stepping method or implicit time stepping. The simulations are performed at Mach number 8 and angle of attack from 0o to 10o for all these cases. The results and resolutions for DES model found much better than SA turbulence model.

Keywords: Detached eddy simulation, dual time stepping, hypersonic flow, turbulence modeling

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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.

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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.

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Authors: Marzieh Dosti, Alireza Nazemi

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Recently, it is found that telegraph equation is more suitable than ordinary diffusion equation in modelling reaction diffusion for such branches of sciences. In this paper, a numerical solution for the one-dimensional hyperbolic telegraph equation by using the collocation method using the septic splines is proposed. The scheme works in a similar fashion as finite difference methods. Test problems are used to validate our scheme by calculate L2-norm and L∞-norm. The accuracy of the presented method is demonstrated by two test problems. The numerical results are found to be in good agreement with the exact solutions.

Keywords: B-spline, collocation method, second-order hyperbolic telegraph equation, difference schemes.

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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.

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Authors: Sanjeeva Balasuriya

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A phenomenological model for species spreading which incorporates the Allee effect, a species- maximum attainable growth rate, collective dispersal rate and dispersal adaptability is presented. This builds on a well-established reaction-diffusion model for spatial spreading of invading organisms. The model is phrased in terms of the “hostility" (which quantifies the Allee threshold in relation to environmental sustainability) and dispersal adaptability (which measures how a species is able to adapt its migratory response to environmental conditions). The species- invading/retreating speed and the sharpness of the invading boundary are explicitly characterised in terms of the fundamental parameters, and analysed in detail.

Keywords: Allee effect, dispersal, migration speed, diffusion, invasion.

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Authors: Kianoosh Samimi, Siham Kamali-Bernard, Ali Akbar Maghsoudi

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This paper aims to contribute to the characterization and the understanding of fresh state, compressive strength and chloride penetration tendency of high strength self-compacting concretes (HSSCCs) where Portland cement type II is partially substituted by 10% and 15% of natural pumice and zeolite. First, five concrete mixtures with a control mixture without any pozzolan are prepared and tested in both fresh and hardened states. Then, resistance to chloride penetration for all formulation is investigated in non-steady state and steady state by measurement of chloride penetration and diffusion coefficient. In non-steady state, the correlation between initial current and chloride penetration with diffusion coefficient is studied. Moreover, the relationship between diffusion coefficient in non-steady state and electrical resistivity is determined. The concentration of free chloride ions is also measured in steady state. Finally, chloride penetration for all formulation is studied in immersion and tidal condition. The result shows that, the resistance to chloride penetration for HSSCC in immersion and tidal condition increases by incorporating pumice and zeolite. However, concrete with zeolite displays a better resistance. This paper shows that the HSSCC with 15% pumice and 10% zeolite is suitable in fresh, hardened, and durability characteristics.

Keywords: Chloride penetration, immersion, pumice, HSSCC, tidal, zeolite.

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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.

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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.

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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.

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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

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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.

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Authors: Yasuyuki Konishi, Masayoshi Kobayashi

Abstract:

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)

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Authors: Emma K. Sales, Nilda G. Butardo

Abstract:

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.

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