Exploring the Flexibility of MIL-47(V)-Type Materials Using Force Field Molecular Dynamics Simulations

[Image: see text] The flexibility of three MIL-47(V)-type materials (MIL-47, COMOC-2, and COMOC-3) has been explored by constructing the pressure versus volume and free energy versus volume profiles at various temperatures ranging from 100 to 400 K. This is done with first-principles-based force fie...

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Vydáno v:J Phys Chem C Nanomater Interfaces
Hlavní autoři: Wieme, J., Vanduyfhuys, L., Rogge, S. M. J., Waroquier, M., Van Speybroeck, V.
Médium: Artigo
Jazyk:Inglês
Vydáno: American Chemical Society 2016
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC6516045/
https://ncbi.nlm.nih.gov/pubmed/31119005
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpcc.6b04422
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