Shardool U. Chirputkar¹, Dong Qian²

CMES-Computer Modeling in Engineering & Sciences, Vol.24, No.2&3, pp. 185-202, 2008, DOI:10.3970/cmes.2008.024.185

Abstract A multiscale method based on the extended space-time finite element method is developed for the coupled atomistic/continuum simulation of nanoscale material systems. Existing single scale approach such as the finite element method has limited capability of representing the fine scale physics in both the spatial and temporal domains. This is a major disadvantage for directly incorporating FEM in coupled atomistic/continuum simulations as it results in errors such as spurious wave reflections at the atomistic/continuum interface. While numerous efforts have been devoted to eliminating the interfacial mismatch effects, less attention has been paid to developing fine scale, atomistic level representations within… More >

G. Fitzgerald¹, G. Goldbeck-Wood², P. Kung¹, M. Petersen¹, L. Subramanian¹, J. Wescott²

CMES-Computer Modeling in Engineering & Sciences, Vol.24, No.2&3, pp. 169-184, 2008, DOI:10.3970/cmes.2008.024.169

Abstract Molecular modeling has established itself as an important component of applied research in areas such as drug discovery, catalysis, and polymers. Algorithmic improvements to these methods coupled with the increasing speed of computational hardware are making it possible to perform predictive modeling on ever larger systems. Methods are now available that are capable of modeling hundreds of thousands of atoms, and the results can have a significant impact on real-world engineering problems. The article reviews some of the modeling methods currently in use; provides illustrative examples of applications to challenges in sensors, fuel cells, and nanocomposites; and finally discusses prospects… More >

Weixue Tian¹, Ronggui Yang²

CMES-Computer Modeling in Engineering & Sciences, Vol.24, No.2&3, pp. 123-142, 2008, DOI:10.3970/cmes.2008.024.123

Abstract In this paper, we investigated the effective thermal conductivity of three dimensional nanocomposites composed of randomly distributed binary nanoparticles with large differences (contrast ratio) in their intrinsic (bulk) thermal conductivity. When random composites are made from particles with very different thermal conductivity (large contrast ratio), a continuous phase of high thermal conductivity constituent is formed when its volumetric concentration reaches beyond the percolation threshold. Such a continuous phase of material can provide a potentially low resistance pathway for thermal transport in random composites. The percolation theory predicts the thermal conductivity of the random composites to increase according to a scaling… More >

Nagalinga Rajan, Soumyendu Raha¹

CMES-Computer Modeling in Engineering & Sciences, Vol.23, No.2, pp. 91-116, 2008, DOI:10.3970/cmes.2008.023.091

Abstract The article describes a numerical method for time domain integration of noisy dynamical systems originating from engineering applications. The models are second order stochastic differential equations (SDE). The stochastic process forcing the dynamics is treated mainly as multiplicative noise involving a Wiener Process in the Itô sense. The developed numerical integration method is a drift implicit strong order 2.0 method. The method has user-selectable numerical dissipation properties that can be useful in dealing with both multiplicative noise and stiffness in a computationally efficient way. A generalized analysis of the method including the multiplicative noise is presented. Strong order convergence, user-selectable… More >

Cha’o-Kuang Chen¹, Shing-Cheng Chang¹, Szu-Yu Sun¹

CMES-Computer Modeling in Engineering & Sciences, Vol.22, No.3, pp. 203-216, 2007, DOI:10.3970/cmes.2007.022.203

Abstract In this study, the channel flow is discussed by the LBM simulations. In the cases of channel with obstacles inside, the square pillars play the role of causing interruption within the fluid field, and hence change the direction of fluid flow. The recirculation region is formed behind the obstacles and influences the fluid passed through not only in the velocity field but also in the temperature field. Therefore, heat transfer is enhanced in local region.
The field synergy principle is applied in the research to demonstrate that the increased interruption within the fluid increases the synergistic level between the… More >

S. Namilae¹, U. Ch,ra², A Srinivasan³, N. Ch,ra⁴

CMES-Computer Modeling in Engineering & Sciences, Vol.22, No.3, pp. 189-202, 2007, DOI:10.3970/cmes.2007.022.189

Abstract Molecular dynamics (MD) simulations play an important predictive role in understanding the behavior of nanoscale systems. In this paper, parallel MD simulations are used to understand the mechanical behavior of interfaces in CNT based composites. We present an algorithm for parallel implementation of MD simulations of carbon nanotube (CNT) based systems using reactive bond order potentials. We then use that algorithm to model the CNT-polymer interfaces with various levels of interaction as (a) described only by long range Van Der Waals interactions (b) chemically bonded with fixed matrix and (c) chemically bonded with matrix explicitly modeled. It is shown that… More >

Wenzhong Tang¹, Suresh G. Advani^1,2

CMES-Computer Modeling in Engineering & Sciences, Vol.22, No.1, pp. 31-40, 2007, DOI:10.3970/cmes.2007.022.031

Abstract In this paper, non-equilibrium molecular dynamics (MD) simulations were performed to investigate water flow around a single-walled carbon nanotube. In the simulation, the nanotube was modeled as a rigid cylinder of carbon atoms. Water molecules were described with the extended simple point charge (SPC/E) model. The nanotube-water interactions were calculated with a Lennard-Jones potential between carbon-oxygen pairs. The water-water interactions comprised a Lennard-Jones potential between the oxygen-oxygen pairs and a Coulomb potential between all charge sites on interactive water molecules. It was shown that classical continuum mechanics does not hold when the drag forces on the nanotube are considered. In… More >

S. Sabchevski¹, I. Zhelyazkov², M. Thumm³, S. Illy⁴, B. Piosczyk⁵, T.-M. Tran^6,7, J. Gr. Pagonakis⁸

CMES-Computer Modeling in Engineering & Sciences, Vol.20, No.3, pp. 203-220, 2007, DOI:10.3970/cmes.2007.020.203

Abstract Computer aided design of powerful gyrotrons for electron cyclotron resonance heating and current drive of fusion plasmas requires adequate physical models and efficient software packages for analysis, comparison and optimization of their electron-optical systems through numerical experiments. In this paper, we present and discuss the current status of the simulation tools available to the researchers involved in the development of multi-megawatt gyrotrons for the ITER project, review some of their recent upgrades and formulate directions for further modifications and improvements. Illustrative examples used represent results from recent numerical investigations of real constructions. Some physical problems that are outside of the… More >

W.H. Chen¹, H.C. Cheng², Y.C. Hsu³

CMES-Computer Modeling in Engineering & Sciences, Vol.20, No.2, pp. 123-146, 2007, DOI:10.3970/cmes.2007.020.123

Abstract The evaluation of the fundamental mechanical properties of single/multi-walled carbon nanotubes(S/MWCNTs) is of great importance for their industrial applications. The present work is thus devoted to the determination of various mechanical properties of S/MWCNTs using molecular dynamics (MD) simulations. The study first focuses on the exploration of the effect of the weak inlayer van der Waals (vdW) atomistic interactions on the mechanical properties of S/MWCNTs. Secondly, in addition to the zig-zag and armchair types of CNTs, the hybrid type of MWCNTs that comprise a zig-zag outer tube and an inner armchair tube is also analyzed. Thirdly, the investigation is extended… More >

N. Osawa¹, K. Hashimoto¹, J. Sawamura¹, J. Kikuchi², Y. Deguchi², T. Yamaura²

CMES-Computer Modeling in Engineering & Sciences, Vol.20, No.1, pp. 43-54, 2007, DOI:10.3970/cmes.2007.020.043

Abstract A new hypothesis regarding heat transmission during line heating is proposed. It states that the distribution of the temperature of the gas adjacent to the plate, T_G, and the overall local heat transfer coefficient, α, depend only on the distance from the torch. An identification technique for T_G and α is developed. The validity of the employed hypothesis and the proposed technique is demonstrated by comparing the measured and identified T_G during a spot heating test. The plate temperature calculated by direct heat conduction analysis closely approximates the one measured for the spot and line heating tests, when T_G and… More >