Computational Simulations of Nanoconfined Argon Film through Adsorption- Desorption in a Uniform Slit Pore

RG Xu and Q Rao and Y Xiang and MT Bian and YS Leng, COATINGS, 11, 177 (2021).

DOI: 10.3390/coatings11020177

We performed hybrid grand canonical Monte Carlo/molecular dynamics (GCMC/MD) simulations to investigate the adsorption-desorption isotherms of argon molecules confined between commensurate and incommensurate contacts in nanoscale thickness. The recently proposed mid-density scheme was applied to the obtained hysteresis loops to produce a realistic equilibrium phase of nanoconfined fluids. The appropriate chemical potentials can be determined if the equilibrium structures predicted by GCMC/MD simulations are consistent with those observed in previously developed liquid-vapor molecular dynamics (LVMD) simulations. With the chemical potential as input, the equilibrium structures obtained by GCMC/MD simulations can be used as reasonable initial configurations for future metadynamics free energy calculations.

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