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Systematic Coarse Graining: “Four Lessons and A Caveat” from Nonequilibrium Statistical Mechanics

Published online by Cambridge University Press:  31 January 2011

Hans Christian Öttinger
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Abstract

With the guidance offered by nonequilibrium statistical thermodynamics, simulation techniques are elevated from brute-force computer experiments to systematic tools for extracting complete, redundancy-free, and consistent coarse-grained information for dynamic systems. We sketch the role and potential of Monte Carlo, molecular dynamics, and Brownian dynamics simulations in the thermodynamic approach to coarse graining. A melt of entangled linear polyethylene molecules serves us as an illustrative example.

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Research Article
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MRS Bulletin , Volume 32 , Issue 11: Multiscale Modeling in Advanced Materials Research , November 2007 , pp. 936 - 940
Copyright
Copyright © Materials Research Society 2007

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