Methane: Difference between revisions

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*[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)]
*[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)]
*[http://dx.doi.org/10.1063/1.4961973  A. V. Nikitin, M. Rey and Vl. G. Tyuterev "First fully ab initio potential energy surface of methane with a spectroscopic accuracy", Journal of Chemical Physics '''145''' 114309 (2016)]
*[http://dx.doi.org/10.1063/1.4961973  A. V. Nikitin, M. Rey and Vl. G. Tyuterev "First fully ab initio potential energy surface of methane with a spectroscopic accuracy", Journal of Chemical Physics '''145''' 114309 (2016)]
*[https://doi.org/10.1016/j.molliq.2017.07.112 Chuntao Jiang, JieOuyang, Lihua Wang, Qingsheng Liu, and Wuming Li "Coarse graining of the fully atomic methane models to monatomic isotropic models using relative entropy minimization", Journal of Molecular Liquids '''242''' pp. 1138-1147 (2017)]




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

Latest revision as of 14:33, 14 September 2017


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   <wikiPageContents>methane.pdb</wikiPageContents>
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Methane

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

Lennard-Jones parameters[edit]

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[edit]

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

Plastic crystal phase[edit]

The methane has a plastic crystal phase.

Transport properties[edit]

[5].

References[edit]

Related reading