A New Coarse Grained Particle‐To‐Mesh Scheme for Modeling Soft Matter

Abstract

Abstract A recently proposed model of high‐molecular‐weight polymers is employed to develop a grid‐based Monte Carlo method for efficient modeling of dense systems, for example, melts. The polymers are described as chains of soft spheres with fluctuating size. The spheres correspond to Gaussian density distributions of the microscopic segments and represent whole subchains. Their coordinates and radii are defined in continuum space and simple potentials keep the chain connectivity. A density functional defines the nonbonded interactions by mapping the density distributions onto a grid, without a neighbor list. The high accuracy of the scheme is demonstrated by comparing with data obtained from the standard potential‐based formulation of the model. Contrary to most lattice models, the method allows for NPT simulations.