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Available data from experiments and molecular simulations for the intra-diffusivities of Hand Oin HO, and for the self-diffusivity of pure HO (at pressure and temperature conditions in which the solvent is in the vapour phase) are compared against calculations based on the Chapman-Enskog theory or other semi-empirical/semi-theoretical methods. A novel methodology is proposed to extrapolate the intra-/self-diffusivities data computed from molecular dynamics simulations at low pressures. The extrapolated values are used to further refine the recently-proposed [Tsimpanogiannis et al., J. Chem. Eng. Data, 66, 3226-3244, (2021)], molecular simulation based correlation of intra-/self-diffusivities as a function of pressure and temperature with the solvent being in the vapour phase.

Predictive model for the intra-diffusion coefficients of H 2 and O 2 in vapour H 2 O based on data from molecular dynamics simulations