Topological coarse graining of polymer chains using wavelet-accelerated Monte Carlo. I. Freely jointed chains

Ahmed E. Ismail, Gregory C. Rutledge, George Stephanopoulos

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

We introduce a new, topologically-based method for coarse-graining polymer chains. Based on the wavelet transform, a multiresolution data analysis technique, this method assigns a cluster of particles to a coarse-grained bead located at the center of mass of the cluster, thereby reducing the complexity of the problem by dividing the simulation into several stages, each with a fraction of the number of beads as the overall chain. At each stage, we compute the distributions of coarse-grained internal coordinates as well as potential functions required for subsequent simulation stages. In this paper, we present the basic algorithm, and apply it to freely jointed chains; the companion paper describes its applications to self-avoiding chains.

Original languageEnglish (US)
Article number234901
JournalJournal of Chemical Physics
Volume122
Issue number23
DOIs
StatePublished - Jun 15 2005
Externally publishedYes

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Wavelet transforms
Polymers
beads
polymers
wavelet analysis
center of mass
simulation

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Topological coarse graining of polymer chains using wavelet-accelerated Monte Carlo. I. Freely jointed chains. / Ismail, Ahmed E.; Rutledge, Gregory C.; Stephanopoulos, George.

In: Journal of Chemical Physics, Vol. 122, No. 23, 234901, 15.06.2005.

Research output: Contribution to journalArticle

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