Characteristics of parameter reduction in multiscale simulations of polymer chains

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

Research output: Contribution to conferencePaper

Abstract

The wavelet-accelerated Monte Carlo (WAMC) framework, for the study of molecular sytems with self-similar behaviors, such as lattice models and polymers was developed. The basic principle underlying the WAMC framwork is that behavior of small fragments of a much larger simulation can be used to construct the coarse-grained degrees of freedom necessary to simulate the whole system. A detailed simulation on a small portion of the overall system, including all atomistic interactions on the relevant length scales was performed to construct the coarse-grained model. In the development of coarse-grained models, it was discovered that the coarse-grained degrees of freedom, bond lengths, bond angles, and torsion angles have distributions.

Original languageEnglish (US)
Pages10701-10702
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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  • Cite this

    Ismail, A. E., Stephanopoulos, G., & Rutledge, G. C. (2004). Characteristics of parameter reduction in multiscale simulations of polymer chains. 10701-10702. Paper presented at 2004 AIChE Annual Meeting, Austin, TX, United States.