Effective Soft-Core Potentials and Mesoscopic Simulations of Binary Polymer Mixtures

Abstract

Mesoscopic molecular dynamics simulations are used to determine the large scale structure of several binary polymer mixtures of various chemical architecture, concentration, and thermodynamic conditions. By implementing an analytical formalism, which is based on the solution to the Ornstein-Zernike equation, each polymer chain is mapped onto the level of a single soft colloid. From the appropriate closure relation, the effective, soft-core potential between coarse-grained units is obtained and used as input to our mesoscale simulations. The potential derived in this manner is analytical and explicitly parameter dependent, making it general and transferable to numerous systems of interest. From computer simulations performed under various thermodynamic conditions the structure of the polymer mixture, through pair correlation functions, is determined over the entire miscible region of the phase diagram. In the athermal regime mesoscale simulations exhibit quantitative agreement with united atom simulations. Furthermore, they also provide information at larger scales than can be attained by united atom simulations and in the thermal regime approaching the phase transition.

19 pages, 11 figures, 3 tables

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• Thermodynamic consistency in variable-level coarse-graining of polymeric liquids
• Analytical Rescaling of Polymer Dynamics from Mesoscale Simulations
• Theoretical Reconstruction of Realistic Dynamics of Highly Coarse-Grained cis-1,4-Polybutadiene Melts
• Phase diagram of the penetrable square well-model
• Multiscale Modeling of Binary Polymer Mixtures: Scale Bridging in the Athermal and Thermal Regime
• A model for effective interactions in binary colloidal systems of soft particles
• The penetrable square-well model: extensive versus non-extensive phase
• Non-Gaussian polymers described by alpha-stable chain statistics: model, applications and effective interactions in binary mixtures