Methanol: Difference between revisions
Jump to navigation
Jump to search
Carl McBride (talk | contribs) (→Models: Added more references) |
Carl McBride (talk | contribs) m (→References: Added a recent publication) |
||
| (2 intermediate revisions by the same user not shown) | |||
| Line 5: | Line 5: | ||
====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==== | ||
| Line 12: | Line 12: | ||
<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>[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== | ||
| Line 30: | Line 32: | ||
*[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]] | ||
Latest revision as of 11:52, 3 July 2017
|
This article is a 'stub' page, it has no, or next to no, content. It is here at the moment to help form part of the structure of SklogWiki. If you add sufficient material to this article then please remove the {{Stub-general}} template from this page. |
<jmol> <jmolApplet> <script>set spin X 10; spin on</script> <size>200</size> <color>lightgrey</color> <wikiPageContents>Methanol.pdb</wikiPageContents> </jmolApplet></jmol> |
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)