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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...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2022
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| 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 |