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...

Descripción completa

Detalles Bibliográficos
Autores principales: Desgranges, Caroline, Delhommelle, Jerome
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
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

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8774451/
https://www.ncbi.nlm.nih.gov/pubmed/35052123
http://dx.doi.org/10.3390/e24010097

Ejemplares similares