Deep neural network based quantum simulations and quasichemical theory for accurate modeling of molten salt thermodynamics
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DOI: 10.1039/d2sc02227c
Abstract: 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… read more here.
Keywords: theory; accurate modeling; thermodynamics; kcal mol ... See more keywords
Accurate Modeling of the Microwave Treatment of Works of Art
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DOI: 10.3390/su11061606
Abstract: The microwave heating treatment is a useful methodology and the disinfestation of works of art can also benefit from this approach. However, even if the microwave treatment is able to eliminate the pests that could… read more here.
Keywords: works art; treatment; microwave treatment; accurate modeling ... See more keywords