Nano Science and Technology Institute
Nanotech 2003 Vol. 2
Nanotech 2003 Vol. 2
Technical Proceedings of the 2003 Nanotechnology Conference and Trade Show, Volume 2
Chapter 12: Computational Methods and Numerics

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, JP
Pages:562 - 565
Keywords:soft matter, coarse-grained model, dissipative particle dynamics, simulation
Abstract: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
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