Methanol

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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