Systematic time-scale-bridging molecular dynamics applied to flowing polymer melts

Abstract

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.

8 pages, 5 figures; extended version accepted in Phys. Rev. E

References in corpus (5)

• Quasiclassical Coarse Graining and Thermodynamic Entropy
• Dynamic of a non homogeneously coarse grained system
• Multi-scale coarse-graining of diblock copolymer self-assembly: from monomers to ordered micelles
• Systematic coarse graining: "Four lessons and a caveat" from nonequilibrium statistical mechanics
• Canonical Distribution Functions in Polymer Dynamics: I. Dilute Solutions of Flexible Polymers

Cited by in corpus (8)

• A First Principle Approach to Rescale the Dynamics of Simulated Coarse-Grained Macromolecular Liquids
• Theoretical Reconstruction of Realistic Dynamics of Highly Coarse-Grained cis-1,4-Polybutadiene Melts
• On the stupendous beauty of closure
• A framework of nonequilibrium statistical mechanics. II. Coarse-graining
• Assessing numerical methods for molecular and particle simulation
• Bridging length and time scales in sheared demixing systems: from the Cahn-Hilliard to the Doi-Ohta model
• Dynamical structure of entangled polymers simulated under shear flow
• Multiscale Modeling and Coarse Graining of Polymer Dynamics: Simulations Guided by Statistical Beyond-Equilibrium Thermodynamics