Computer Simulation of Transport Processes of Admixtures in Nano-Volumes with Casimir Force Interactions

In this work, we study molecular systems using heterogeneous properties on the wall surfaces in the cubic nano-volumes taking into account the distributional impact of the Casimir force on the atoms of the system. The simulation results can be used to study physical and thermodynamic properties of micro canonical ensembles using method of molecular dynamics. The developed model can be used to explore the configuration properties of the system, to determine the influence of the entropy on the transport processes of impurities in nano-structures; to study practical problems when physical constraints exist in nano-mechanisms; to filter impurities in highly dispersed systems; to development control devices in nano-structures which have parallel plates or membranes, including the porous structures. It was found that the Casimir force affects growth of fluctuations in the energy of interatomic bonds, and the temperature of the system leads to increase the potential energy of the system with inversely proportional dependence. The results show accelerated growth of entropy for the impurities, consisting of nitrogen molecules, water and ethanol, also there was taken into account the effect of the Casimir force on the impurities for different types of nano-volumes, and found the equilibrium state of the modeled system with roughness on the walls of the nano-volumes.