THERMAL SCIENCE

International Scientific Journal

DETERMINING DIFFUSION COEFFICIENTS OF OXYGEN IN SUPERCRITICAL WATER WITH MOLECULAR DYNAMICS

ABSTRACT
The supercritical water oxidation is a significant way for the waste disposal. The diffusion of the oxygen in the water at the infinite dilution is simulated at 300 K and 1 atm, and 650 K, 673 K, 773 K, 873 K, 973 K, and 250 atm with the molecular dynamics software. The mean squared displacement method is used to calculate the diffusion coefficient. At 300 K, 1 atm, our calculation gives 0.20 ⋅ 10–8 m2/s, which is very near to three empirical equations. When the condition is beyond the critical point, these empirical equations lost their accuracy, and only Kawasaki-Oppenheim equation can be compared to our calculation results. At supercritical conditions, we illustrate the diffusion coefficients with the Arrhenius equation and the activation energy is 22.54 kJ/mol.
KEYWORDS
PAPER SUBMITTED: 2018-06-23
PAPER REVISED: 2018-09-18
PAPER ACCEPTED: 2018-11-05
PUBLISHED ONLINE: 2019-03-31
DOI REFERENCE: https://doi.org/10.2298/TSCI180623093Z
CITATION EXPORT: view in browser or download as text file
THERMAL SCIENCE YEAR 2019, VOLUME 23, ISSUE Supplement 3, PAGES [S781 - S787]
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© 2019 Society of Thermal Engineers of Serbia. Published by the Vinča Institute of Nuclear Sciences, Belgrade, Serbia. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution-NonCommercial-NoDerivs 4.0 International licence