MULTICOMP package for multilevel simulation of polymer nanocomposites

Abstract

We present a MULTICOMP package developed for multiscale modeling of polymer-based nanomaterials. The package implements GUI-based tools for the automatic construction of various types of polymer systems with the transition from the atomistic level of modeling to the mesolevel and from the mesolevel to the macrolevel. Using automated scripts, researchers can construct different kinds of nanomaterials, create flexible simulation schemas and define how data are transferred between engaged software modules and tools. The package makes it possible to analyze structural, thermophysical, mechanical properties, the cohesive energy density, the viscosity of polymer melts, and the diffusion of small molecules. Due to the client–server organization, the package can perform calculations on local and remote computing facilities and transfer the most time-consuming calculations to supercomputers. Examples of preparation and characterization of a cross-linked polymer matrix, a clay-based nanocomposite, and analyzing their properties illustrate MULTICOMP package operation.