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...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:J Chem Theory Comput
Hauptverfasser: Jamali, Seyed Hossein, Wolff, Ludger, Becker, Tim M., Bardow, André, Vlugt, Thijs J. H., Moultos, Othonas A.
Format: Artigo
Sprache:Inglês
Veröffentlicht: American Chemical Society 2018
Online Zugang:https://ncbi.nlm.nih.gov/pmc/articles/PMC5943679/
https://ncbi.nlm.nih.gov/pubmed/29664633
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.8b00170
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!

Ähnliche Einträge