Correlation for self-diffusion coefficients of H2, CH4, CO, O2 and CO2 in supercritical water from molecular dynamics simulation

2020 ◽  
Vol 171 ◽  
pp. 114941 ◽  
Author(s):  
Xiao Zhao ◽  
Hui Jin
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Supercritical Water ◽  
Diffusion Coefficients ◽  
Dynamics Simulation ◽  
Self Diffusion

A Molecular Dynamics Simulation of Molten (Li-Rb)Cl Implying the Chemla Effect of Mobilities

1980 ◽  
Vol 35 (5) ◽  
pp. 493-499 ◽  
Author(s):  
Isao Okada ◽  
Ryuzo Takagi ◽  
Kazutaka Kawamura
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Diffusion Coefficients ◽  
Strong Correlation ◽  
Pair Correlation ◽  
The Self ◽  
Dynamics Simulation ◽  
Self Diffusion ◽  
Pure Salt ◽  
Dynamics Simulations

Abstract A new transport property, the self-exchange velocity (SEV) of neighbouring unlike ions, has been evaluated from molecular dynamics simulations of molten LiCl, RbCl and LiRbCl2 at 1100 K and the mixture at 750 K. From the increase of the SEV's in the order Rb+ (pure salt) <Li+ (mixture) < Rb+ (mixture) < Li+ (pure salt), it is conjectured that there is a strong correlation between the SEV’s and the internal mobilities. An interpretation of the Chemla effect in its dependence on temperature is given. The pair correlation functions and the self-diffusion coefficients are also calculated and discussed.

Molecular dynamics simulation of self-diffusion coefficients for liquid metals

2013 ◽  
Vol 22 (8) ◽  
pp. 083101 ◽  
Author(s):  
Yuan-Yuan Ju ◽  
Qing-Ming Zhang ◽  
Zi-Zheng Gong ◽  
Guang-Fu Ji
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Diffusion Coefficients ◽  
Liquid Metals ◽  
Dynamics Simulation ◽  
Self Diffusion

Molecular Dynamics Simulation of Self-Diffusion and Maxwell-Stefan Diffusion Coefficients in Liquid Mixtures of Methanol and Water

1999 ◽  
Vol 23 (1) ◽  
pp. 79-94 ◽  
Author(s):  
Irma M. J. J. van de Ven-Lucassen ◽  
Thijs J. H. Vlugt ◽  
Antonius J. J. van der Zanden ◽  
Piet J. A. M. Kerkhof
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Diffusion Coefficients ◽  
Liquid Mixtures ◽  
Dynamics Simulation ◽  
Self Diffusion
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