Molecular Dynamic Simulation of Water Vapor and Determination of Diffusion Characteristics in the Pore
1 Joint Institute for Nuclear Research, 141980 Dubna, Moscow Region, Russia
2 University of Prešov, str. Konštantínova 16, 080 01 Prešov, Slovakia
Published online: 14 February 2018
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.
© The Authors, published by EDP Sciences, 2018
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