Grand canonical Monte Carlo and molecular dynamics simulations of capillary condensation and evaporation of water in hydrophilic mesopores

A combination of grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations (GCMD simulations) was performed to investigate the effect of the difference in chemical potential between the pore surface and gas phase on the adsorption and desorption kinetics of water in a hydrophilic me...

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Bibliographic Details
Published in:Molecular physics 2017-02, Vol.115 (3), p.328-342
Main Authors: Yamashita, Kyohei, Kashiwagi, Kentaro, Agrawal, Ankit, Daiguji, Hirofumi
Format: Article
Language:English
Subjects:
Adsorption
adsorption and desorption isotherms
Chemical potential
Computer simulation
Condensation
Desorption
Gas phases
GCMD simulations
Molecular dynamics
Monte Carlo methods
relaxation curves
Simulation
stepwise change in chemical potential
Surface chemistry
transport in mesopores
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Summary:A combination of grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations (GCMD simulations) was performed to investigate the effect of the difference in chemical potential between the pore surface and gas phase on the adsorption and desorption kinetics of water in a hydrophilic mesopore. The chemical potential of water vapour was controlled by the GCMC method and the adsorption/desorption of water to/from a hydrophilic mesopore was simulated by the MD method. The calculation results showed that when the stepwise change in chemical potential of the gas phase was small, the initial rate of adsorption or desorption of water could be well predicted by the kinetic theory of gases. However, the rate greatly varied depending on the transport mechanisms of water in mesopores such as film flow and column flow. On the other hand, when the stepwise change in chemical potential was large, the initial rate was overestimated by the kinetic theory of gases; however, it did not change greatly with time.
ISSN:0026-8976
1362-3028
DOI:10.1080/00268976.2016.1262555