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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...
Guardat en:
| Publicat a: | J Phys Chem C Nanomater Interfaces |
|---|---|
| Autors principals: | , , , , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
American Chemical
Society
2016
|
| Accés en línia: | 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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