A theoretical study on decomposition of formic acid in sub- and supercritical water

Takuma Yagasaki, Shinji Saito, Iwao Ohmine

Research output: Contribution to journalArticle

30 Citations (Scopus)

Abstract

The mechanism of formic acid dissociation in sub and supercritical water was studied. The quantum mechanical calculations of the formic acid and water molecular clusters were combined with molecular dynamics and Monte Carlo calculation based on QM-MM and MM methods. Evidence was obtained that the decarboxylation occurs through two-water-molecular-coordinated structure, although the cis-formic acid is mostly one-water-molecular coordinated, in both subcritical and supercritical water.

Original languageEnglish
Pages (from-to)7631-7639
Number of pages9
JournalJournal of Chemical Physics
Volume117
Issue number16
DOIs
Publication statusPublished - Oct 22 2002
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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