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Research Activities > Programs > Complex Fluids 2007

Thermodynamically guided atomistic Monte Carlo simulation of polymer melts beyond equilibrium

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Thermodynamically guided atomistic Monte Carlo simulation of polymer melts beyond equilibrium


Professor Vlasis Mavrantzas

FORTH-ICE/HT & Department of Chemical Engineering,
University of Patras, Patras, Greece


Abstract:   We present a new simulation methodology which has a great potential for investigating the viscoelasticity of long chain polymeric liquids of relevance even to systems and conditions used in practical polymer processing operations. The main idea of the new scheme is to combine two different thermodynamically-founded simulation algorithms: GENERIC (General Equation for the Nonequilibrium Reversible-Irreversible Coupling) Monte Carlo (MC)1,2,3 and NEMD (Nonequilibrium Molecular Dynamics).4 With this new methodology, we are able to relate properly chosen state variables representing nonequilibrium states of the system of interest in the frame of the GENERIC formalism to the corresponding real, physical variables that directly bring about the same nonequilibrium states. We achieve this by taking first advantage of GENERIC MC to drive quickly the simulated system to certain nonequilibrium (but steady-) states of interest, and by performing next NEMD simulations to obtain all the important dynamical information of the nonequilibrium states. As a simple test case, we have applied this new scheme first to a relatively short chain, linear polyethylene melt, and results will be presented for its response to a given flow field. More importantly, it is expected that our new methodology (when properly incorporated within a coarse-grained modeling scheme) would make it possible to efficiently study the true reptation regime of polymer melts.

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