Methanol: Difference between revisions

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{{Stub-general}}
{{Stub-general}}
{{Jmol_general|Methanol.pdb|Methanol}}
'''Methanol''' (CH<sub>3</sub>OH)
'''Methanol''' (CH<sub>3</sub>OH)
<jmol>
==Models==
  <jmolApplet>
====Haughney, Ferrario and McDonald====
    <inlineContents>
<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>
      <molecule id="methanol">
====Jorgensen model (OPLS)====
        <atomArray atomID="a1 a2 a3 a4 a5 a6"
[[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>
    elementType="C O H H H H"
====Leeuwen-Smit model====
    x3="-0.748 0.558 -1.293 -1.263 -0.699 0.716"
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>
    y3="-0.015 0.420  0.202  0.754 -0.934 1.404"
====Schnabel et al.====
    z3="0.024 -0.278 -0.901  0.600 0.609 0.137"/>
<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>
  </molecule>
<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>
  </inlineContents>
====OPLS/2016====
  </jmolApplet>
<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>.
</jmol>
 
==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==
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.
==References==
==References==
#[http://dx.doi.org/10.1063/1.2803059 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)]
<references/>
#[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)]
'''Related reading'''
*[http://dx.doi.org/10.1021/jp051773i 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)]
*[http://dx.doi.org/10.1063/1.2803059 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)]
*[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/10.1080/00268976.2011.589989 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]]

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Methanol

Methanol (CH3OH)

Models[edit]

Haughney, Ferrario and McDonald[edit]

[1][2]

Jorgensen model (OPLS)[edit]

OPLS[3]

Leeuwen-Smit model[edit]

L1[4]

Schnabel et al.[edit]

[5] [6]

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]

  1. ↑ 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)
  2. ↑ Michael Haughney, Mauro Ferrario and Ian R. McDonald "Molecular-dynamics simulation of liquid methanol", Journal of Physical Chemistry 91 pp. 4934-4940 (1987)
  3. ↑ William L. Jorgensen "Optimized intermolecular potential functions for liquid alcohols", Journal of Physical Chemistry 90 pp. 1276-1284 (1986)
  4. ↑ 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)
  5. ↑ 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)
  6. ↑ 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)
  7. ↑ 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)
  8. ↑ 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)
  9. ↑ 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

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