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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 121, 2023 - Issue 19-20: Thermodynamics 2022 Conference
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Thermodynamics 2022 Special Issue (by invitation only)

Predictive model for the intra-diffusion coefficients of H2 and O2 in vapour H2O based on data from molecular dynamics simulations

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Article: e2211889 | Received 30 Jan 2023, Accepted 28 Apr 2023, Published online: 15 May 2023
 

ABSTRACT

Available data from experiments and molecular simulations for the intra-diffusivities of H2 and O2 in H2O, and for the self-diffusivity of pure H2O (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

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

This work was also sponsored by NWO Domain Science for the use of supercomputer facilities.
This article is part of the following collections:
Thermodynamics 2022 Conference

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