Methanol: Difference between revisions
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'''Methanol''' (CH<sub>3</sub>OH) | '''Methanol''' (CH<sub>3</sub>OH) | ||
==Models== | ==Models== | ||
====Jorgensen model==== | ====Haughney, Ferrario and McDonald==== | ||
<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> | <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> | ||
====Jorgensen model (OPLS)==== | |||
[[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> | |||
====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> | ||
====Schnabel et al.==== | |||
<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> | |||
<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> | |||
====OPLS/2016==== | |||
<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>. | |||
==Virial coefficients== | ==Virial coefficients== | ||
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>. | 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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*[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)] | *[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)] | ||
*[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)] | |||
*[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)] | |||
*[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)] | |||
*[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)] | |||
*[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)] | |||
*[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)] | |||
[[category: models]] | [[category: models]] | ||
[[category: Contains Jmol]] | [[category: Contains Jmol]] | ||
Latest revision as of 10:52, 3 July 2017
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Methanol (CH3OH)
Models[edit]
Haughney, Ferrario and McDonald[edit]
Jorgensen model (OPLS)[edit]
Leeuwen-Smit model[edit]
L1[4]
Schnabel et al.[edit]
OPLS/2016[edit]
[7].
Virial coefficients[edit]
The virial coefficients for various models of methanol have been calculated using Mayer sampling Monte Carlo [8].
Phase diagram[edit]
The phase diagram (pressure-temperature plane) for methanol using the OPLS force field parameters has been calculated by Gonzalez Salgado and Vega [9]. The melting point at room pressure for this model is 215 K.
References[edit]
- ↑ 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)
- ↑ Michael Haughney, Mauro Ferrario and Ian R. McDonald "Molecular-dynamics simulation of liquid methanol", Journal of Physical Chemistry 91 pp. 4934-4940 (1987)
- ↑ William L. Jorgensen "Optimized intermolecular potential functions for liquid alcohols", Journal of Physical Chemistry 90 pp. 1276-1284 (1986)
- ↑ 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)
- ↑ 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)
- ↑ 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)
- ↑ 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)
- ↑ 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)
- ↑ 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)
Related reading
- Samantha Weerasinghe and Paul E. Smith "A Kirkwood−Buff Derived Force Field for Methanol and Aqueous Methanol Solutions", Journal of Physical Chemistry B 109 pp. 15080–15086 (2005)
- D. Costa, G. Munaó, F. Saija and C. Caccarno "Reference interaction site model and molecular dynamics study of structure and thermodynamics of methanol", Journal of Chemical Physics 127 224501 (2007)
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)