期刊
JOURNAL OF CHEMICAL PHYSICS
卷 141, 期 16, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4899316
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资金
- Slovenian Research Agency [P1 0103-0201, J1 4148]
- Slovenian Research Agency (Young Researcher programme)
- NIH [GM063592]
- PRIN-MIUR
Thermodynamic and structural properties of a coarse-grained model of methanol are examined by Monte Carlo simulations and reference interaction site model (RISM) integral equation theory. Methanol particles are described as dimers formed from an apolar Lennard-Jones sphere, mimicking the methyl group, and a sphere with a core-softened potential as the hydroxyl group. Different closure approximations of the RISM theory are compared and discussed. The liquid structure of methanol is investigated by calculating site-site radial distribution functions and static structure factors for a wide range of temperatures and densities. Results obtained show a good agreement between RISM and Monte Carlo simulations. The phase behavior of methanol is investigated by employing different thermodynamic routes for the calculation of the RISM free energy, drawing gas-liquid coexistence curves that match the simulation data. Preliminary indications for a putative second critical point between two different liquid phases of methanol are also discussed. (C) 2014 AIP Publishing LLC.
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