Cargando…

Density functional theory for the prediction of interfacial properties of molecular fluids within the SAFT-γ coarse-grained approach

Recently, we have proposed the SAFT-VR Mie MF DFT approach [Algaba et al., Phys. Chem. Chem. Phys., 2019, 21, 11937–11948] to investigate systems that exhibit fluid–fluid interfaces. This formalism is based on the combination of the Statistical Associating Fluid Theory for attractive potentials of v...

Descripción completa

Detalles Bibliográficos
Autores principales: Algaba, Jesús, Mendiboure, Bruno, Gómez-Álvarez, Paula, Blas, Felipe J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9241058/
https://www.ncbi.nlm.nih.gov/pubmed/35873311
http://dx.doi.org/10.1039/d2ra02162e