Mesoscale Simulations of Polymer Solution Self-Assembly: Selection of Model Parameters within an Implicit Solvent Approximation.

Coarse-grained modeling is an outcome of scientific endeavors to address the broad spectrum of time and length scales encountered in polymer systems. However, providing a faithful structural and dynamic characterization/description is challenging for several reasons, particularly in the selection of appropriate model parameters. By using a hybrid particle- and field-based approach with a generalized energy functional expressed in terms of density fields, we explore model parameter spaces over a broad range and map the relation between parameter values with experimentally measurable quantities, such as single-chain scaling exponent, chain density, and interfacial and surface tension. The obtained parameter map allows us to successfully reproduce experimentally observed polymer solution assembly over a wide range of concentrations and solvent qualities. The approach is further applied to simulate structure and shape evolution in emulsified block copolymer droplets where concentration and domain shape change continuously during the process.