Molecular dynamic simulation of water vapor interaction with blind pore of dead-end and saccate type

Eduard G. Nikonov; Miron Pavluš; Mária Popovičová

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arXiv · 1708.06216

Molecular dynamic simulation of water vapor interaction with blind pore of dead-end and saccate type

Eduard G. Nikonov·Miron Pavluš·Mária Popovičová

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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.

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physics.flu-dyn cond-mat.soft cs.CE

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Eduard G. Nikonov, Miron Pavluš, Mária Popovičová. 2017-07-28. Molecular dynamic simulation of water vapor interaction with blind pore of dead-end and saccate type. https://arxiv.org/abs/1708.06216

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