Application of the Quantum Chemical Molecular Dynamics Method to Analyze the Sodium-Water Reaction in Multiphase Domain

We compared the sodium-water reaction in vapor sodium phase at 1273 K with that in the sodium/metal multiphase domain by applying the accelerated quantum chemical molecular dynamics method. Considering the gas/liquid mixture condition on the sodium-water interface as well as the solid reaction produ...

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Bibliographic Details
Published inJAPANESE JOURNAL OF MULTIPHASE FLOW Vol. 34; no. 1; pp. 134 - 139
Main Authors SUZUKI, Ai, MIYANO, Masayuki, MIURA, Ryuji, ARA, Kuniaki
Format Journal Article
LanguageJapanese
English
Published Osaka City THE JAPANESE SOCIETY FOR MULTIPHASE FLOW 15.03.2020
Japan Science and Technology Agency
Subjects
Adsorbed water
Domains
Electronegativity
Liquid sodium
Molecular dynamics
Multiphase
Quantum chemistry
Reaction products
Sodium
Sodium vapor
Titanium
Transition metals
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Summary:We compared the sodium-water reaction in vapor sodium phase at 1273 K with that in the sodium/metal multiphase domain by applying the accelerated quantum chemical molecular dynamics method. Considering the gas/liquid mixture condition on the sodium-water interface as well as the solid reaction products such as sodium oxides, the sodium-water reaction itself is regarded as multiphase reaction. In case of the water adsorption over the vapor sodium phase, sodium atoms lost electrons, and desorbed as hydrogen molecule. In case of the sodium vapor over the transition metal titanium surface, a pair of hydrogen atom was produced.
ISSN:0914-2843
1881-5790
DOI:10.3811/jjmf.2020.013