Molecular dynamic simulation of water vapor interaction with various types of pores using hybrid computing structures

Abstract

Theoretical and experimental investigations of water vapor interaction with porous materials are very needful for various fields of science and technology. Not only studies of the interaction of water vapor and porous material as a continuous medium, but also the study of the interaction of water vapor with individual pore is very important in these researches. Mathematical modelling occupies an important place in these investigations. In this work, a study of efficiency of various implementations algorithms for MD simulation of water vapor interaction with individual pore is carried out. A great disadvantage of MD is its requirement of a relatively large computational effort and long time in simulations. These problems can be drastically reduced by parallel calculations. In this work we investigate dependence of time required for simulations on different parameters, like number of particles in the system, shape of pores, and so on. The results of parallel calculations are compared with the results obtained by serial calculations.