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

• SUZUKI Ai

  東北大学未来科学技術共同研究センター

• MIYANO Masayuki

  東北大学未来科学技術共同研究センター

• MIURA Ryuji

  東北大学未来科学技術共同研究センター

• ARA Kuniaki

  国立研究開発法人 日本原子力研究開発機構

Bibliographic Information

Other Title

• ナトリウム-水反応の混相領域への量子分子動力学解析の適用
• ナトリウム-ミズ ハンノウ ノ コンソウ リョウイキ エ ノ リョウシ ブンシ ドウリキガク カイセキ ノ テキヨウ

Abstract

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.

Journal

• JAPANESE JOURNAL OF MULTIPHASE FLOW

  JAPANESE JOURNAL OF MULTIPHASE FLOW 34 (1), 134-139, 2020-03-15

  THE JAPANESE SOCIETY FOR MULTIPHASE FLOW

Keywords

• Liquid sodium
• Transition metals
• Quantum chemistry
• Electronegativity

Details

• CRID: 1390283659868406912
• NII Article ID: 130007827294
• NII Book ID: AN10088286
• DOI: 10.3811/jjmf.2020.013
• ISSN: 18815790
• ISSN: 09142843
• NDL BIB ID: 030319841
• Web Site: https://ndlsearch.ndl.go.jp/books/R000000004-I030319841
• Web Site: https://www.jstage.jst.go.jp/article/jjmf/34/1/34_2020.013/_pdf
• Text Lang: ja
• Data Source:
  • JaLC
  • NDL
  • Crossref
  • CiNii Articles
  • KAKEN
• Abstract License Flag: Disallowed