Coarse-Graining in Polymer Simulation: From the Atomistic to the Mesoscopic Scale and Back

Abstract

Polymers can be theoretically and computationally described by models pertaining to different length scales and corresponding time scales. These models have traditionally been used independently of each other. Recently, considerable progress has been made in systematically linking models of different scales. This Review focuses on the generation of lattice and off‐lattice coarse‐grained polymer models, whose “monomers” correspond to roughly a chemical repeat unit, from chemically detailed atomistic simulations of the same polymers. Computational methods are described as well as applications to polymers in the melt and in solution. The success of multiscale simulations in solving real‐world polymer problems that could not be solved in any other way suggests that they will have an important role to play in the future.

Computationally connecting organic photovoltaic performance to atomistic arrangements and bulk morphology

“…These simulations have accessed experimentally relevant length scales and time scales by using simplified coarse-grained models that significantly reduce computational cost. Coarse-grained models represent collections of connected atoms with coarse-grained simulation elements (equivalently termed "beads" or "particles") that reproduce the net interactions of those atoms with other coarse particles [47][48][49][50][51]. Accurate coarse-grained force fields require the potentials of mean force to be thoughtfully calculated from more detailed simulations if the coarse models are to be predictive over broad regions of state space [50,[52][53][54].…”

Multiscale Coarse-Graining and Structural Correlations: Connections to Liquid-State Theory

“…The residual may then be expressed as the configurational integral: (2) Now, assume that there exists a canonical transformation that partitions the atomistic phase space into a set of coordinates describing the CG sites and a set of residual degrees of freedom: Such a transformation certainly exists, for example, when the CG sites are defined as the centers of mass for groups of atoms. Upon employing this transformation in eq (2), the residual may be considered a functional of the CG force field:…”

Systematic comparison of force fields for microscopic simulations of NaCl in aqueous solutions: Diffusion, free energy of hydration, and structural properties

“…In contrast, structural properties without known experimental values vary significantly between force fields. This uncertainty has become a significant problem recently since structural prop-erties are essential in force field development for coarsegrained systems [20,21].…”