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

Takuma Yagasaki; Shinji Saito; Iwao Ohmine

doi:10.1063/1.1509057

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

Takuma Yagasaki, Shinji Saito, Iwao Ohmine

Research output: Contribution to journal › Article › peer-review

35 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 language	English
Pages (from-to)	7631-7639
Number of pages	9
Journal	Journal of Chemical Physics
Volume	117
Issue number	16
DOIs	https://doi.org/10.1063/1.1509057
Publication status	Published - Oct 22 2002
Externally published	Yes

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1063/1.1509057

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

Abstract

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