Cargando…

Deep neural network based quantum simulations and quasichemical theory for accurate modeling of molten salt thermodynamics

With dual goals of efficient and accurate modeling of solvation thermodynamics in molten salt liquids, we employ ab initio molecular dynamics (AIMD) simulations, deep neural network interatomic potentials (NNIP), and quasichemical theory (QCT) to calculate the excess chemical potentials for the solu...

Descripción completa

Detalles Bibliográficos
Autores principales: Shi, Yu, Lam, Stephen T., Beck, Thomas L.
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/PMC9297527/
https://www.ncbi.nlm.nih.gov/pubmed/35919729
http://dx.doi.org/10.1039/d2sc02227c