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PubMed Publications| Keyword search (4,163 papers available) |  |
"Peslherbe GH" Authored Publications:
| Title: | Quantum effects on the free energy of ionic aqueous clusters evaluated by nonequilibrium computational methods | ||||
| Authors: | Hernández de la Peña L, Peslherbe GH | ||||
| Link: | https://pubmed.ncbi.nlm.nih.gov/20377185/ | ||||
| DOI: | 10.1021/jp908742n | ||||
| Publication: | The journal of physical chemistry. B | ||||
| Keywords: | |||||
| PMID: | 20377185 | Category: | Date Added: | 2010-04-10 | |
| Dept Affiliation: |
CERMM
1 Centre for Research in Molecular Modeling and Department of Chemistry & Biochemistry, Concordia University, Montreal, Canada. |
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Description: |
Nonequilibrium simulation methods and rigid-body path-integral techniques are combined to estimate the relevance of protonic quantum effects in the free energy of ion-water clusters. The Crooks' fluctuation relation is used to quantitatively characterize the impact of quantum effects on the dissociation free energy of the paradigm I(-)(H(2)O)(5). By use of a rigorous smoothing procedure in the calculation of the work distributions, the effects are found to be about 11% and therefore non-negligible. Quantum effects on the potential of mean force of Na(+)(H(2)O)(12) were also evaluated using Jarzynski's work theorem for a reaction coordinate, and they were also found to be significant. The results suggest that quantization should play a significant role in the kinetics of ionic transport in aqueous environments. |
