Xianwu Ling¹, S.N. Atluri

CMES-Computer Modeling in Engineering & Sciences, Vol.14, No.2, pp. 91-100, 2006, DOI:10.3970/cmes.2006.014.091

Abstract In this paper, a lattice-based cell model is proposed for single wall carbon nanotubes (SWNTs). The finite temperature effect is accounted for via the local harmonic approach. The equilibrium SWNT configurations are obtained by minimizing the Helmholtz free energy with respect to seven primary coordinate variables that are subjected to a chirality constraint. The calculated specific heats agree well with the experimental data, and at low temperature depend on the tube radii with small tubes having much lower values. Our calculated coefficients of thermal expansion (CTEs) are universally positive for all the radial, axial and More >

Kathleen Puskar¹, Leonard Apeltsin², Shlomo Ta’asan³, Russell Schwartz², Philip R. LeDuc⁴

Molecular & Cellular Biomechanics, Vol.1, No.2, pp. 123-132, 2004, DOI:10.3970/mcb.2004.001.123

Abstract Understanding the connection between mechanics and cell structure requires the exploration of the key molecular constituents responsible for cell shape and motility. One of these molecular bridges is the cytoskeleton, which is involved with intracellular organization and mechanotransduction. In order to examine the structure in cells, we have developed a computational technique that is able to probe the self-assembly of actin filaments through a lattice based Monte Carlo method. We have modeled the polymerization of these filaments based upon the interactions of globular actin through a probabilistic model encompassing both inert and active proteins. The More >

Peter W. Chung¹, Raju R. Namburu², Brian J. Henz³

CMES-Computer Modeling in Engineering & Sciences, Vol.5, No.1, pp. 45-62, 2004, DOI:10.3970/cmes.2004.005.045

Abstract A method is developed based on an additive modification to the first Lagrangian elasticity tensor to make the finite element method for hyperelasticity viable at the atomic length scale in the context of lattice statics. Through the definition of an overlap region, the close-ranged atomic interaction energies are consistently summed over the boundary of each finite element. These energies are subsequently used to additively modify the conventional material property tensor that comes from the second derivative of the stored energy function. The summation over element boundaries, as opposed to atom clusters, allows the mesh and More >

V.K. Tewary², D.T. Read²

CMES-Computer Modeling in Engineering & Sciences, Vol.6, No.4, pp. 359-372, 2004, DOI:10.3970/cmes.2004.006.359

Abstract An integrated Green's function and molecular dynamics technique is developed for multiscale modeling of a nanostructure in a semi-infinite crystal lattice. The equilibrium configuration of the atoms inside and around the nanostructure is calculated by using molecular dynamics that accounts for nonlinear interatomic forces. The molecular dynamics is coupled with the lattice statics Green's function for a large crystallite containing a million or more atoms. This gives a fully atomistic description of a nanostructure in a large crystallite that includes the effect of nonlinear forces. The lattice statics Green's function is then related to the… More >

N. Sukumar¹, J. E. Bolander¹

CMES-Computer Modeling in Engineering & Sciences, Vol.4, No.6, pp. 691-706, 2003, DOI:10.3970/cmes.2003.004.691

Abstract In this paper, we explore the numerical approximation of discrete differential operators on non-uniform grids. The Voronoi cell and the notion of natural neighbors are used to approximate the Laplacian and the gradient operator on irregular grids. The underlying weight measure used in the numerical computations is the {\em Laplace weight function}, which has been previously adopted in meshless Galerkin methods. We develop a difference approximation for the diffusion operator on irregular grids, and present numerical solutions for the Poisson equation. On regular grids, the discrete Laplacian is shown to reduce to the classical finite More >