Molecular Dynamic Simulation of Water Vapor and Determination of Diffusion Characteristics in the Pore

Eduard G. Nikonov, Miron Pavluš, Mária Popovičová, Gh. Adam, J. Buša, M. Hnatič, D. Podgainy
2018 EPJ Web of Conferences  
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
more » ... 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. • 1000 H 2 O molecules in the pore volume 500 × 50 × 50 nm 3 form a saturated water vapor at temperature T 0 = 25 • C and pressure p 0 = 3.17 kPa;
doi:10.1051/epjconf/201817306009 fatcat:rbfs3fgkrfff3gvl2llsm7qgkm