Physics – Condensed Matter – Soft Condensed Matter
Scientific paper
2008-06-05
Phys. Rev. E 79 (2009) 011802
Physics
Condensed Matter
Soft Condensed Matter
8 pages, 5 figures; extended version accepted in Phys. Rev. E
Scientific paper
10.1103/PhysRevE.79.011802
We present a novel thermodynamically guided, low-noise, time-scale bridging, and pertinently efficient strategy for the dynamic simulation of microscopic models for complex fluids. The systematic coarse-graining method is exemplified for low-molecular polymeric systems subjected to homogeneous flow fields. We use established concepts of nonequilibrium thermodynamics and an alternating Monte-Carlo--molecular dynamics iteration scheme in order to obtain the model equations for the slow variables. For chosen flow situations of interest, the established model predicts structural as well as material functions beyond the regime of linear response. As a by-product, we present the first steady state equibiaxial simulation results for polymer melts. The method is simple to implement and allows for the calculation of time-dependent behavior through quantities readily available from the nonequilibrium steady states.
Ilg Patrick
Kröger Martin
Öttinger Hans Christian
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