Molecular simulation via connectivity-altering Monte Carlo and scale-jumping methods: application to amorphous polystyrene

T. Mulder, V.A. Harmandaris, A.V. Lyulin, N.F.A. Vegt, van der, M.A.J. Michels

Research output: Contribution to journalArticleAcademicpeer-review

12 Citations (Scopus)

Abstract

Well-equilibrated atactic-polystyrene (aPS) samples are obtained through the end-bridging Monte Carlo (EBMC) algorithm. A coarse-grained (CG) description of aPS is used; monomers are represented by two CG beads. The algorithm produces correct polymer conformations on all length scales, beyond the size of the CG beads. The code is very efficient, even though the acceptance of 0.001-0.005% is approximately 10-100 times lower than in the original EB code for PE. Systems of aPS of the order of 5000 monomers (50 chains of 100 monomers on average) can be equilibrated on all length scales within a week, in a single-processor run. The computer code is also adequate for simulations of other polymers that have the same regularity in their sequence of chemical groups and that are modeled at the same or at a coarser level of description.
Original languageEnglish
Pages (from-to)393-402
JournalMacromolecular Theory and Simulations
Volume17
Issue number7-8
DOIs
Publication statusPublished - 2008

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