Thermodynamically consistent coarse graining the non-equilibrium dynamics of unentangled polymer melts

摘要: A thermodynamically consistent strategy of coarse-graining microscopic models for complex fluids is illustrated low-molecular polymeric melts subjected to homogeneous flow fields. The systematic method able efficiently bridge the time- and length scale gap between macroscopic dynamics. projection operator derivation employed within framework nonequilibrium thermodynamics. From an alternating Monte-Carlo-molecular dynamics iteration scheme we obtain thermodynamic building blocks model. We investigate a number imposed shear elongational flows interest find that coarse-grained model predicts structural as well material functions beyond regime linear response. elimination fast degrees freedom gives rise dissipation, which analyse in terms Rouse results are quantitative agreement with those obtained via standard molecular (NEMD) simulations planar elongation. deal more general flows, not accessible by NEMD simulations.