Multicomp

MULTICOMP package is aimed for development of new polymer and composite materials using multiscale modeling of polymer-based nanomaterials properties. The package implements GUI-based tools for the automatic construction of various polymer systems with the transition from the atomistic level of modeling to the meso-level and from the meso-level to the macro-level. The multiscale calculations are implemented in the MULTICOMP using automated scripts in which the user can define involved simulation modules and how data are transferred between them. The package makes it possible to analyze structural, thermophysical, mechanical properties, cohesion energy density, the viscosity of polymer melts, and diffusion/solubility 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. The package includes suitable examples, such as constructing a crosslinked polymer matrix, nanocomposites with clay nanoparticles and carbon nanotubes, and examples of analysis of composite properties.