International Journal for Multiscale Computational Engineering

ISSN for PRINT: 1543-1649

For Online Access

Best Paper Award Selection - Editorial Board Site

2007, Volume5

Issue 3-4

189 pages

DOI: 10.1615/IntJMultCompEng.v5.i3-4

Issue price - $276.00

Jan Andzelm
U.S. Army Research Laboratory, Aberdeen Proving Ground, MD 21005-5069, USA

Frederick L. Beyer
U.S. Army Research Laboratory, Aberdeen Proving Ground, MD 21005-5069, USA

James Snyder
U.S. Army Research Laboratory, Aberdeen Proving Ground, MD 21005-5069, USA

Peter M. Chung
U.S. Army Research Laboratory

Triblock copolymers self-assemble into a rich spectrum of microphase separated morphologies such as lamellae and cylinders. These materials are utilized in numerous materials science applications such as in membranes for protective clothing, fuel cells, and batteries. Such mesoscale features of copolymers extend to hundreds of nanometers and form in microseconds or longer times. However, many interesting processes, such as diffusion, occur within these mesoscale phases much faster and depend on underlying atomistic structure of the polymer. Such structure, in turn, is a function of molecular interactions at the fundamental quantum level. Thus comprehensive simulations of copolymers require consideration of quantum, atomistic, and mesoscale phenomena, spanning vastly different time and length scales. These simulations can be accomplished through sequential multiscale modeling. In this article, we describe key concepts and discuss interdependence and accuracy at various stages of this multiscale approach. Results are presented for a poly (styrene-b-isobutylene-b-styrene) copolymer that, in its sulfonated form, was found to be useful as a membrane in protective garments.

DOI: 10.1615/IntJMultCompEng.v5.i3-4.20 Download article, 167-179 pages

Article price - $35.00

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