ИСТИНА

MULTICOMP is a specialized package developed for the multiscale modelling of polymer nanomaterials, including nanocomposites. One of the most frequently requested properties in R&D research that can be estimated with MULTICOMP is the thermal conductivity of organic/inorganic materials. In this paper, we present results obtained using equilibrium and nonequilibrium methods (recently implemented in MULTICOMP) for calculating thermal conductivity based on molecular dynamics simulations. We consider issues related to thermal equilibrium and present an analysis of size effects. Finally, we show that the results obtained by equilibrium and nonequilibrium methods for the considered crystalline silicon model system are in reasonable agreement with experimental data. The performance of the developed modules on different computer platforms is also discussed.