Finite-Size Effects of Binary Mutual Diffusion Coefficients from Molecular Dynamics

[Image: see text] Molecular dynamics simulations were performed for the prediction of the finite-size effects of Maxwell-Stefan diffusion coefficients of molecular mixtures and a wide variety of binary Lennard–Jones systems. A strong dependency of computed diffusivities on the system size was observ...

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Detalles Bibliográficos
Autores principales: Jamali, Seyed Hossein, Wolff, Ludger, Becker, Tim M., Bardow, André, Vlugt, Thijs J. H., Moultos, Othonas A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2018
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5943679/
https://www.ncbi.nlm.nih.gov/pubmed/29664633
http://dx.doi.org/10.1021/acs.jctc.8b00170

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5943679/
https://www.ncbi.nlm.nih.gov/pubmed/29664633
http://dx.doi.org/10.1021/acs.jctc.8b00170

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