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Machine-Learned Free Energy Surfaces for Capillary Condensation and Evaporation in Mesopores
Using molecular simulations, we study the processes of capillary condensation and capillary evaporation in model mesopores. To determine the phase transition pathway, as well as the corresponding free energy profile, we carry out enhanced sampling molecular simulations using entropy as a reaction co...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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MDPI
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8774451/ https://www.ncbi.nlm.nih.gov/pubmed/35052123 http://dx.doi.org/10.3390/e24010097 |