Molecular Dynamics Simulation of Infinite Dilute Diffusion Coefficients of Solute in Supercritical CO

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Abstract The self-diffusion coefficients of supercritical carbon dioxide and infinite dilute diffusion coefficients of methanol and ethanol in supercritical carbon dioxide were investigated by molecular dynamics simulation.It was shown that the spherical model could be used to characterize the diffusion property of supercritical carbon dioxide correctly.The calculation results of infinite dilute diffusion coefficients showed good agreements with experimental values.This new method can be used to predict the diffusion property of supercritical systems effectively and be used for engineering design extensively.Therefore,as an advanced research methods,molecular dynamics simulation will be used more widely.

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Received 2008-01-15; published 2008-01-15

Cite this article:

SHI Jian,ZHANG Min-hua,DONG Xiu-qin.Molecular Dynamics Simulation of Infinite Dilute Diffusion Coefficients of Solute in Supercritical CO_2[J] Chemcial Industry and Engineering, 2008,V25(1): 56-60

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