The invention discloses an atomic scale-based nanometer space gas
solubility calculation method, which comprises the following steps of S1, establishing a nanometer scale
graphene slit hole
molecular model, and implementing double-control volume giant regular Monte Carlo-pressurized volume
coupling related to water molecules on two sides of a slit hole to realize rapid stabilization of pressure; s2, water molecules on the two sides complete
water saturation in the slit holes under the action of the
chemical potential energy difference; s3, free-state ions are added into the nanometer gaps according to the actual water type; s4, performing giant regular Monte Carlo-
molecular dynamics simulation hybrid operation in the nano slit area until
chemical potential balance under given
temperature and pressure conditions; and S5, capturing the number of gaseous solute molecules around the water molecules by adopting a
radial distribution function by taking the
oxygen atoms of the single
solvent water molecules as the center, and obtaining the statistical change rule of the dissolved gas molecules in the radial range of the water molecules through ensemble averaging to realize accurate evaluation of the
solubility. According to the method, accurate calibration of the gas
solubility in the nanometer confinement space can be determined through the atomic-scale interaction relation from the aspect of the molecular thermodynamic property, the defects of test precision and scale of an existing experimental device are overcome, and theoretical support is provided for gas storage,
underground space burying and the like.