Liquid methanol Monte Carlo simulations with a refined potential which includes polarizability, nonadditivity, and intramolecular relaxation
- 12 December 2007
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 127 (22), 224507
- https://doi.org/10.1063/1.2801538
Abstract
Monte Carlo simulations of liquid methanol were performed using a refined ab initio derived potential which includes polarizability, nonadditivity, and intramolecular relaxation. The results present good agreement between the energetic and structural properties predicted by the model and those predicted by ab initio calculations of methanol clusters and experimental values of gas and condensed phases. The molecular level picture of methanol shows the existence of both rings and linear polymers in the methanol liquid phaseThis publication has 67 references indexed in Scilit:
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