International Scientific Journal

Thermal Science - Online First

online first only

Determining diffusion coefficients of oxygen in supercritical water with molecular dynamics

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 300K and 1atm, and 650K, 673K, 773K, 873K, 973K and 250atm with the molecular dynamics software. The mean squared displacement method is used to calculate the diffusion coefficient. At 300K, 1atm, our calculation gives 0.20×10-8m2/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.
PAPER REVISED: 2018-09-18
PAPER ACCEPTED: 2018-11-05
  1. Jin, H., et al., Evolution of Pore Structure and Produced Gases of Zhundong Coal Particle during Gasification in Supercritical Water, Journal of Supercritical Fluids, 136 (2018), Jun.1, pp.102-109
  2. Zhang, D., et al., Kinetics study for sodium transformation in supercritical water gasification of Zhundong coal, International Journal of Hydrogen Energy, 43 (2018), 30, pp.13869-13878
  3. Jin, H., et al., Experimental investigation on the influence of the pyrolysis operating parameters upon the char reaction activity in supercritical water gasification, International Journal of Hydrogen Energy, 43(2018), 30, pp. 13887-13895
  4. Han, P. and D.M. Bartels, Temperature Dependence of Oxygen Diffusion in H2O and D2O, The Journal of Physical Chemistry, 100(1996), 13, pp. 5597-5602
  5. Jamnongwong, M., et al., Experimental study of oxygen diffusion coefficients in clean water containing salt, glucose or surfactant: Consequences on the liquid-side mass transfer coefficients, Chemical Engineering Journal, 165 (2010), 3, pp. 758-768
  6. Zhou, J., et al., Molecular Dynamics Simulation of Gases in Water, Journal of Chemical Engineering of Chinese Universities, 14 (2000), 1, pp.1-6
  7. Thapa, S.K. and N.P. Adhikari, A molecular dynamics study of oxygen gas in water at different temperatures, International Journal of Modern Physics B, 27 (2013), 08, pp. 1350023
  8. Ge, S., X.-X. Zhang, and M. Chen, A Molecular Dynamics Simulation of the Diffusivity of O2 in Supercritical Water, International Journal of Thermophysics, 31 (2010), 11, pp. 2176-2186
  9. Plimpton, S., Fast parallel algorithms for short-range molecular dynamics, J. Comput. Phys., 117 (1995), 1, pp. 1-19
  10. Jin, H., et al., Molecular Dynamic Simulation of Hydrogen Production by Catalytic Gasification of Key Intermediates of Biomass in Supercritical Water, Journal of Energy Resources Technology, 140 (2017), 4, pp. 041801-041801-5
  11. Buneman, O., Computer Simulation Using Particles (R. W. Hockney and J. W. Eastwood), Siam Review, 25 (2006), 3, pp. 425-426
  12. Hirschfelder, J.O., C.F. Curtiss, and R.B. Bird, Molecular Theory of Gases and Liquids, Physics Today, 8 (1955), 3, pp. 17
  13. Ryckaert, J.P., G. Ciccotti, and H.J.C. Berendsen, Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n -alkanes, Journal of Computational Physics, 23 (1977), 3, pp. 327-341
  14. Wilke, C.R. and P. Chang, Correlation of diffusion coefficients in dilute solutions, AIChE Journal, 1 (1955), 2, pp. 264-270
  15. Lusis, M.A. and C.A. Ratcliff, Diffusion in binary liquid mixtures at infinite dilution, Canadian Journal of Chemical Engineering, 46 (1968), 5, pp. 385-387
  16. Hayduk, W. and H. Laudie, Prediction of diffusion coefficients for nonelectrolytes in dilute aqueous solutions, Aiche Journal, 20 (1974), 3, pp. 611-615
  17. Kawasaki, K. and I. Oppenheim, Logarithmic Term in the Density Expansion of Transport Coefficients, Physical Review, 139 (1965), 6A, pp. A1763-A1768
  18. Kallikragas, D.T., A.Y. Plugatyr, and I.M. Svishchev, High Temperature Diffusion Coefficients for O2, H2, and OH in Water, and for Pure Water, Journal of Chemical & Engineering Data, 59 (2014), 6, pp. 1964-1969
  19. Zhao, X. and H. Jin, Investigation of hydrogen diffusion in supercritical water: A molecular dynamics simulation study, International Journal of Heat and Mass Transfer, 133 (2019), Apr. 5, pp. 718-728