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

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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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Authors
  1. Hans Christian Öttinger
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Öttinger, H.C. Systematic Coarse Graining: “Four Lessons and A Caveat” from Nonequilibrium Statistical Mechanics. MRS Bulletin 32, 936–940 (2007). https://doi.org/10.1557/mrs2007.191

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