2D microscopic and macroscopic simulation of water and porous material interaction

Abstract: In various areas of science, technology, environment protection, construction, it is very important to study processes of porous materials interaction with different substances in different aggregation states. From the point of view of ecology and environmental protection it is particularly actual to investigate processes of porous materials interaction with water in liquid and gaseous phases. Since one mole of water contains $6,022140857\cdot 10^{23}$ molecules of $\mathtt{H_2O}$, macroscopic approaches considering the water vapor as continuum media in the framework of classical aerodynamics are mainly used to describe properties, for example properties of water vapor in the pore. In this paper we construct and use for simulation the macroscopic two-dimensional diffusion model describing the behavior of water vapor inside the isolated pore. Together with the macroscopic model it is proposed microscopic model of the behavior of water vapor inside the isolated pores. This microscopic model is built within the molecular dynamics approach. In the microscopic model a description of each water molecule motion is based on Newton classical mechanics considering interactions with other molecules and pore walls. Time evolution of water vapor - pore system is explored. Depending on the external to the pore conditions the system evolves to various states of equilibrium, characterized by different values of the macroscopic characteristics such as temperature, density, pressure. Comparisons of results of molecular dynamic simulations with the results of calculations based on the macroscopic diffusion model and experimental data allow to conclude that the combination of macroscopic and microscopic approach could produce more adequate and more accurate description of processes of water vapor interaction with porous materials.