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| {{Jmol_general|Methanol.pdb|Methanol}} | | {{Jmol_general|Methanol.pdb|Methanol}} |
| '''Methanol''' (CH<sub>3</sub>OH) | | '''Methanol''' (CH<sub>3</sub>OH) |
| ==Models==
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| ====Haughney, Ferrario and McDonald====
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| <ref>[http://dx.doi.org/10.1080/00268978600101611 Michael Haughney, Mauro Ferrario and Ian R. McDonald "Pair interactions and hydrogen-bond networks in models of liquid methanol", Molecular Physics '''58''' pp. 849-853 (1986)]</ref><ref>[http://dx.doi.org/10.1021/j100303a011 Michael Haughney, Mauro Ferrario and Ian R. McDonald "Molecular-dynamics simulation of liquid methanol", Journal of Physical Chemistry '''91''' pp. 4934-4940 (1987)]</ref>
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| ====Jorgensen model (OPLS)====
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| [[OPLS]]<ref>[http://dx.doi.org/10.1021/j100398a015 William L. Jorgensen "Optimized intermolecular potential functions for liquid alcohols", Journal of Physical Chemistry '''90''' pp. 1276-1284 (1986)]</ref>
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| ====Leeuwen-Smit model====
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| L1<ref>[http://dx.doi.org/10.1021/j100007a006 Monica E. van Leeuwen and Berend Smit "Molecular Simulation of the Vapor-Liquid Coexistence Curve of Methanol", Journal of Physical Chemistry '''99''' pp. 1831-1833 (1995)]</ref>
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| ====Schnabel et al.====
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| <ref>[http://dx.doi.org/10.1021/jp0720338 Thorsten Schnabel , Anupam Srivastava , Jadran Vrabec , and Hans Hasse "Hydrogen Bonding of Methanol in Supercritical CO2: Comparison between 1H NMR Spectroscopic Data and Molecular Simulation Results", Journal of Physical Chemistry B '''111''' pp. 9871-9878 (2007)]</ref>
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| <ref>[http://dx.doi.org/10.1021/jp805584d Gabriela Guevara-Carrion, Carlos Nieto-Draghi, Jadran Vrabec and Hans Hasse "Prediction of Transport Properties by Molecular Simulation: Methanol and Ethanol and Their Mixture", Journal of Physical Chemistry B '''112''' pp. 16664-16674 (2008)]</ref>
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| ====OPLS/2016====
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| <ref>[http://dx.doi.org/10.1063/1.4958320 Diego Gonzalez-Salgado and Carlos Vega "A new intermolecular potential for simulations of methanol: The OPLS/2016 model", Journal of Chemical Physics '''145''' 034508 (2016)]</ref>.
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| ==Virial coefficients==
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| The [[Virial equation of state | virial coefficients]] for various models of methanol have been calculated using [[Mayer sampling Monte Carlo]] <ref>[http://dx.doi.org/10.1080/08927021003699781 Katherine R. S. Shaul, Andrew J. Schultz, and David A. Kofke "Mayer-sampling Monte Carlo calculations of methanol virial coefficients", Molecular Simulation '''36''' pp. 1282-1288 (2010)]</ref>.
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| ==Phase diagram==
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| The [[Phase diagrams | phase diagram]] ([[Phase diagrams: Pressure-temperature plane |pressure-temperature plane]]) for methanol using the [[OPLS force field]] parameters has been calculated by Gonzalez Salgado and Vega <ref>[http://dx.doi.org/10.1063/1.3328667 D. Gonzalez Salgado and C. Vega "Melting point and phase diagram of methanol as obtained from computer simulations of the OPLS model", Journal of chemical Physics '''132''' 094505 (2010)]</ref>. The melting point at room [[pressure]] for this [[Realistic models |model]] is 215 K.
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| ==References== | | ==References== |
| <references/> | | <references/> |
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| *[http://dx.doi.org/10.1063/1.2801538 Maximiliano Valdéz-González, Humberto Saint-Martin, Jorge Hernández-Cobos, Regla Ayala, Enrique Sanchez-Marcos, and Ivan Ortega-Blake "Liquid methanol Monte Carlo simulations with a refined potential which includes polarizability, nonadditivity, and intramolecular relaxation", Journal of Chemical Physics '''127''' 224507 (2007)] | | *[http://dx.doi.org/10.1063/1.2801538 Maximiliano Valdéz-González, Humberto Saint-Martin, Jorge Hernández-Cobos, Regla Ayala, Enrique Sanchez-Marcos, and Ivan Ortega-Blake "Liquid methanol Monte Carlo simulations with a refined potential which includes polarizability, nonadditivity, and intramolecular relaxation", Journal of Chemical Physics '''127''' 224507 (2007)] |
| *[http://dx.doi.org/10.1063/1.3184851 Alina Ciach and Aurélien Perera "A simple lattice model for the microstructure of neat alcohols: Application to liquid methanol", Journal of Chemical Physics '''131''' 044505 (2009)] | | *[http://dx.doi.org/10.1063/1.3184851 Alina Ciach and Aurélien Perera "A simple lattice model for the microstructure of neat alcohols: Application to liquid methanol", Journal of Chemical Physics '''131''' 044505 (2009)] |
| *[http://dx.doi.org/10.1080/00268976.2011.589989 Johann-Philipp Crusius, Robert Hellmann and Andreas Heintz "The Kirkwood correlation factor of dense methanol as a function of temperature and pressure under isochoric conditions and its statistical mechanical treatment", Molecular Physics '''109''' pp. 1749-1757 (2011)]
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| *[http://dx.doi.org/10.1063/1.3681140 Jane R. Allison, Sereina Riniker, and Wilfred F. van Gunsteren "Coarse-grained models for the solvents dimethyl sulfoxide, chloroform, and methanol", Journal of Chemical Physics '''136''' 054505 (2012)]
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| *[http://dx.doi.org/10.1063/1.4778596 Paula Gómez-Álvarez, Luis Romaní, and Diego González-Salgado "Association effects in pure methanol via Monte Carlo simulations. I. Structure", Journal of Chemical Physics '''138''' 044509 (2013)]
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| *[http://dx.doi.org/10.1063/1.4778680 Paula Gómez-Álvarez, Luis Romaní, and Diego González-Salgado "Association effects in pure methanol via Monte Carlo simulations. II. Thermodynamics", Journal of Chemical Physics '''138''' 044510 (2013)]
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| *[http://dx.doi.org/10.1063/1.4899316 Matej Huš, Gianmarco Munaò and Tomaz Urbic "Properties of a soft-core model of methanol: An integral equation theory and computer simulation study", Journal of Chemical Physics '''141''' 164505 (2014)]
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| *[http://dx.doi.org/10.1080/00268976.2014.960496 Ignat Yu. Shilov "Molecular dynamics simulation of dielectric constant and cluster structure of liquid methanol: the role of cluster–cluster dipole correlations", Molecular Physics '''113''' pp. 570-576 (2015)]
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| *[http://dx.doi.org/10.1063/1.4990408 Tsuyoshi Yamaguchi and Antonio Faraone "Analysis of shear viscosity and viscoelastic relaxation of liquid methanol based on molecular dynamics simulation and mode-coupling theory", Journal of Chemical Physics '''146''' 244506 (2017)]
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| [[category: models]] | | [[category: models]] |
| [[category: Contains Jmol]] | | [[category: Contains Jmol]] |