Self-consistent molecular dynamics calculation of diffusion in higher n-alkanes.

Abstract

Diffusion is one of the key subjects of molecular modeling and simulation studies. However, there is an unresolved lack of consistency between Einstein-Smoluchowski (E-S) and Green-Kubo (G-K) methods for diffusion coefficient calculations in systems of complex molecules. In this paper, we analyze this problem for the case of liquid n-triacontane. The non… (More)

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Cite this paper

@article{Kondratyuk2016SelfconsistentMD, title={Self-consistent molecular dynamics calculation of diffusion in higher n-alkanes.}, author={Nikolay D Kondratyuk and Genri E. Norman and Vladimir V. Stegailov}, journal={The Journal of chemical physics}, year={2016}, volume={145 20}, pages={204504} }