Nanotech 2003 Vol. 2
Nanotech 2003 Vol. 2
Technical Proceedings of the 2003 Nanotechnology Conference and Trade Show, Volume 2

Computational Methods and Numerics Chapter 12

A Space-time Coarse-grained Model for Particle Simulations of Soft Matter

Authors: C.C. Liew, M. Mikami

Affilation: Research Institute for Computational Sciences (RICS), AIST, Japan

Pages: 562 - 565

Keywords: soft matter, coarse-grained model, dissipative particle dynamics, simulation

We have developed a series of particle models that are consistent in phase behavior at various space-time coarse-grained levels based on three coarse-graining procedures: Grouping (Gp) for monomer or segment of molecules, Packing (Pk) for grouping of small molecules, and Time-averaging (Ta) for effective potential (Ueff(r)) between two groups of particles over a finite time-span. To adopt these procedures, we have devised a _gsoft-attractive-and-repulsive_h potential model, which has an adjustable hardness parameter (beta) and a smooth cut-off (rcut). When beta=6, the function is very similar to LJ(12-6) model, and a series of the new models with beta

ISBN: 0-9728422-1-7
Pages: 600