The role of local structure on formic acid decomposition in supercritical water: A hybrid quantum mechanics/Monte Carlo study

Fluid Phase Equilibria

Volumn 257, Issue 2, 2007, Pages 238-243

  Honma, Tetsuo ^a   Inomata, Hiroshi ^b  

^a HACHINOHE NATIONAL COLLEGE OF TECHNOLOGY   (Japan)

^b TOHOKU UNIVERSITY   (Japan)

Author keywords

Hybrid QM MM simulation; Solvation structure; Supercritical water

Indexed keywords

CARBOXYLATION; COMPUTER SIMULATION; DECOMPOSITION; MONTE CARLO METHODS; QUANTUM THEORY; WATER;

INTERACTION ENERGY; SOLVATION STRUCTURE; SUPERCRITICAL WATER;

SUPERCRITICAL FLUIDS;

CARBOXYLATION; COMPUTER SIMULATION; DECOMPOSITION; MONTE CARLO METHODS; QUANTUM THEORY; SUPERCRITICAL FLUIDS; WATER;

EID: 34250719239     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.fluid.2007.04.001     Document Type: Article

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