Characteristics of parameter reduction in multiscale simulations of polymer chainsx

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

Research output: Contribution to conferencePaperpeer-review

Abstract

The development of the wavelet-accelerated Monte Carlo (WAMC) framework for the study of molecular systems with self-similar behaviors such as lattice models and polymers was discussed. The basic principle underlying the WAMC framework was that behavior of small fragments of a much larger simulation could be used to construct the coarse-grained degrees of freedom necessary to simulate the whole system. Monte Carlo simulations allowed to establish the existence of numerical scaling laws for the overlap probabilities to determine the intra- and intermolecular potentials as a function of the number of repeat units length. WMAC algorithm obtained results more efficiently for the coarse-grained resolution.

Original languageEnglish (US)
Pages6259-6260
Number of pages2
StatePublished - Dec 1 2004
Externally publishedYes
Event2004 AIChE Annual Meeting - Austin, TX, United States
Duration: Nov 7 2004Nov 12 2004

Other

Other2004 AIChE Annual Meeting
CountryUnited States
CityAustin, TX
Period11/7/0411/12/04

ASJC Scopus subject areas

  • Engineering(all)

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