Publisher: Royal Society of Chemistry (RSC)

Issue: 43

License:

Publication date(s): 2013 (print)

Pages: 19024

Volume: 15 Issue: 43

Journal: Physical Chemistry Chemical Physics

Link: http://pubs.rsc.org/en/content/articlepdf/2013/CP/C3CP52653D

URL: http://dx.doi.org/10.1039/c3cp52653d

The diffusion of n-alkanes ranging from length n-C8 to n-C20 in the zeolite silicalite is studied using classical molecular dynamics simulations. Different simulations were performed using a united-atom hydrocarbon model with a rigid zeolite framework, an all-atom hydrocarbon model with a rigid zeolite frame

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