ABSTRACT
Available data from experiments and molecular simulations for the intra-diffusivities of H and O
in H
O, and for the self-diffusivity of pure H
O (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.
GRAPHICAL ABSTRACT
![](/cms/asset/d16193a0-91a4-4698-bc85-c91e186377c3/tmph_a_2211889_uf0001_oc.jpg)
Disclosure statement
No potential conflict of interest was reported by the author(s).