Methane: Difference between revisions

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*[http://dx.doi.org/10.1063/1.4905526  Steven L. Mielke, and Donald G. Truhlar "Improved methods for Feynman path integral calculations and their application to calculate converged vibrational–rotational partition functions, free energies, enthalpies, entropies, and heat capacities for methane", Journal of Chemical Physics '''142''' 044105 (2015)]
*[http://dx.doi.org/10.1063/1.4905526  Steven L. Mielke, and Donald G. Truhlar "Improved methods for Feynman path integral calculations and their application to calculate converged vibrational–rotational partition functions, free energies, enthalpies, entropies, and heat capacities for methane", Journal of Chemical Physics '''142''' 044105 (2015)]
*[http://dx.doi.org/10.1063/1.4919079  Joyjit Chattoraj, Tobias Risthaus, Oliver Rubner, Andreas Heuer and Stefan Grimme "A multi-scale approach to characterize pure CH4, CF4, and CH4/CF4 mixtures", Journal of Chemical Physics '''142''' 164508 (2015)]
*[http://dx.doi.org/10.1063/1.4919079  Joyjit Chattoraj, Tobias Risthaus, Oliver Rubner, Andreas Heuer and Stefan Grimme "A multi-scale approach to characterize pure CH4, CF4, and CH4/CF4 mixtures", Journal of Chemical Physics '''142''' 164508 (2015)]
*[http://dx.doi.org/10.1063/1.4962261  Alec Owens, Sergei N. Yurchenko, Andrey Yachmenev, Jonathan Tennyson and Walter Thiel "A highly accurate ab initio potential energy surface for methane", Journal of Chemical Physics '''145''' 104305 (2016)]




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

Revision as of 12:01, 16 September 2016


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Methane

Methane (CH4) is the first in the homologous series of alkanes.

Lennard-Jones parameters

Methane is sometimes simulated as a single Lennard-Jones site using a united-atom model. Some Lennard-Jones parameters for methane are listed in the following table:

Force-field (K) (nm) Reference
OPLS 147.9 0.373 [1]
TraPPE 148 0.373 [2]

Three-body model

A Hauschild and Prausnitz [3] like three-body potential has been developed by Abbaspour [4], building on the OPLS model.

Plastic crystal phase

The methane has a plastic crystal phase.

Transport properties

[5].

References

Related reading