Title: Molecular dynamic simulation of water vapor interaction with blind pore of dead-end and saccate type,
Abstract: One of the varieties of pores, often found in natural or artificial building
materials, are the so-called blind pores of dead-end or saccate type.
Three-dimensional model of such kind of pore has been developed in this work.
This model has been used for simulation of water vapor interaction with
individual pore by molecular dynamics in combination with the diffusion
equation method. Special investigations have been done to find dependencies
between thermostats implementations and conservation of thermodynamic and
statistical values of water vapor - pore system. The two types of evolution of
water-pore system have been investigated: drying and wetting of the pore. Full
research of diffusion coefficient, diffusion velocity and other diffusion
parameters has been made.