Editing Methanol
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'''Methanol''' (CH<sub>3</sub>OH) | '''Methanol''' (CH<sub>3</sub>OH) | ||
==Models== | ==Models== | ||
====Jorgensen model==== | |||
<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> | |||
====Jorgensen model | |||
====Leeuwen-Smit model==== | ====Leeuwen-Smit model==== | ||
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> | 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> | ||
==Phase diagram== | ==Phase diagram== | ||
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. | 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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*[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/ | *[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)] | ||
[[category: models]] | [[category: models]] | ||
[[category: Contains Jmol]] | [[category: Contains Jmol]] |