Calculation of the Intrinsic Solvation Free Energy Profile of an Ionic Penetrant Across a Liquid–Liquid Interface with Computer Simulations

[Image: see text] We introduce the novel concept of an intrinsic free energy profile, allowing one to remove the artificial smearing caused by thermal capillary waves, which renders difficulties for the calculation of free energy profiles across fluid interfaces in computer simulations. We apply thi...

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Detalles Bibliográficos
Autores principales: Darvas, Mária, Jorge, Miguel, Cordeiro, M. Natalia D. S., Kantorovich, Sofia S., Sega, Marcello, Jedlovszky, Pál
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2013
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3871283/
https://www.ncbi.nlm.nih.gov/pubmed/24175995
http://dx.doi.org/10.1021/jp404699t

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3871283/
https://www.ncbi.nlm.nih.gov/pubmed/24175995
http://dx.doi.org/10.1021/jp404699t

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