Methanol - Revision history

Carl McBride: /* References */ Added a recent publication

2017-07-03T09:52:07Z

References: Added a recent publication

← Older revision		Revision as of 11:52, 3 July 2017
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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)]		*[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/10.1080/00268976.2014.960496 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]]

Carl McBride: /* OPLS/2016 */ fixed markup typo

2016-07-22T09:26:16Z

OPLS/2016: fixed markup typo

← Older revision		Revision as of 11:26, 22 July 2016
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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>		<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====		====OPLS/2016====
	<ref>[~~ttp~~://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>.		<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==

Carl McBride: /* Models */ Added section for OPLS/2016

2016-07-22T09:25:47Z

Models: Added section for OPLS/2016

← Older revision		Revision as of 11:25, 22 July 2016
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	====Haughney, Ferrario and McDonald====		====Haughney, Ferrario and McDonald====
	<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>		<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====		====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>		[[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====
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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>		<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>		<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>[ttp://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==

Carl McBride: /* Models */ Added more references

2016-03-15T16:34:02Z

Models: Added more references

← Older revision		Revision as of 18:34, 15 March 2016
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	'''Methanol''' (CH<sub>3</sub>OH)		'''Methanol''' (CH<sub>3</sub>OH)
	==Models==		==Models==
			====Haughney, Ferrario and McDonald====
			<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====		====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>		[[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>

	==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>.

Carl McBride: /* References */ Added a recent publication

2015-02-20T15:25:01Z

References: Added a recent publication

← Older revision		Revision as of 17:25, 20 February 2015
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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)]		*[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/10.1063/1.4899316 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)]


	[[category: models]]		[[category: models]]
	[[category: Contains Jmol]]		[[category: Contains Jmol]]

Carl McBride: /* References */ Added a recent publication

2014-11-04T12:19:40Z

References: Added a recent publication

← Older revision		Revision as of 14:19, 4 November 2014
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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)]		*[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/10.1063/1.4778680 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)]



	[[category: models]]		[[category: models]]
	[[category: Contains Jmol]]		[[category: Contains Jmol]]

Carl McBride: /* References */ Added recent publications

2013-04-25T12:38:46Z

References: Added recent publications

← Older revision		Revision as of 14:38, 25 April 2013
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	*[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/10.1063/1.3681140 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)]

	[[category: models]]		[[category: models]]
	[[category: Contains Jmol]]		[[category: Contains Jmol]]

Carl McBride: /* References */ Added a recent publication

2012-02-08T13:06:36Z

References: Added a recent publication

← Older revision		Revision as of 15:06, 8 February 2012
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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)]


	[[category: models]]		[[category: models]]
	[[category: Contains Jmol]]		[[category: Contains Jmol]]

Carl McBride: /* References */ Added a recent publication

2012-01-23T11:49:22Z

References: Added a recent publication

← Older revision		Revision as of 13:49, 23 January 2012
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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)]



	[[category: models]]		[[category: models]]
	[[category: Contains Jmol]]		[[category: Contains Jmol]]

Carl McBride: Started virial coefficients section

2011-01-19T11:58:46Z

Started virial coefficients section

← Older revision		Revision as of 13:58, 19 January 2011
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	====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>
			==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>.
	==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/10.1080/08927021003699781 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]]