Calculation of Self-Diffusion and Tracer Diffusion Coefficients near the Critical Point of Carbon Dioxide Using Molecular Dynamics Simulation

2000 ◽  
Vol 39 (12) ◽  
pp. 4567-4570 ◽  
Author(s):  
Hidenori Higashi ◽  
Yoshio Iwai ◽  
Yasuhiko Arai
Keyword(s):  
Carbon Dioxide ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Critical Point ◽  
Diffusion Coefficients ◽  
Tracer Diffusion ◽  
Dynamics Simulation ◽  
Self Diffusion ◽  
Tracer Diffusion Coefficients

scholarly journals Carbon Diffusion in Cementite: A Molecular Dynamics Study

2009 ◽  
Vol 283-286 ◽  
pp. 24-29 ◽  
Author(s):  
Elena V. Levchenko ◽  
Alexander V. Evteev ◽  
Irina V. Belova ◽  
Graeme E. Murch
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Diffusion Coefficients ◽  
Activation Parameters ◽  
Carbon Diffusion ◽  
Tracer Diffusion ◽  
Dynamics Simulation ◽  
Temperature Range ◽  
Tracer Diffusion Coefficients

. In this paper, carbon diffusion in cementite is studied by molecular dynamics simulation. An assumption that carbon-carbon interaction occurs only indirectly via neighbouring iron atoms is used. An interstitial mechanism of carbon diffusion in cementite is revealed. The principal tracer diffusion coefficients and activation parameters of carbon diffusion in cementite are calculated for the temperature range 1223-1373 K and compared with the available published experimental data.

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
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