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* Corresponding authors
a Instituto de Física, Universidade Federal de Goiás, CP 131, Goiânia GO, Brazil E-mail: tertius
b Instituto de Física, Universidade de São Paulo, CP 66318, São Paulo SP, Brazil
Hydrogen bond interactions between acetone and supercritical water are investigated using a combined and sequential Monte Carlo/quantum mechanics (S-MC/QM) approach. Simulation results show a dominant presence of configurations with one hydrogen bond for different supercritical states, indicating that this specific interaction plays an important role on the solvation properties of acetone in supercritical water. Using QM MP2/aug-cc-pVDZ the calculated average interaction energy reveals that the hydrogen-bonded acetone–water complex is energetically more stable under supercritical conditions than ambient conditions and its stability is little affected by variations of temperature and/or pressure. All average results reported here are statistically converged.
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Article type Paper
Submitted 22 Dec 2009
Accepted 02 Mar 2010
First published 21 Apr 2010
Phys. Chem. Chem. Phys., 2010,12, 6660-6665
Hydrogen bond interactions between acetone and supercritical water
T. L. Fonseca, K. Coutinho and S. Canuto, Phys. Chem. Chem. Phys., 2010,12, 6660 DOI: 10.1039/B926527A
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Tertius L. Fonseca
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