Methane: Difference between revisions
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==Lennard-Jones parameters== | |||
Methane is sometimes simulated as a single [[Lennard-Jones model |Lennard-Jones site]] using a [[united-atom model]]. | |||
Some Lennard-Jones parameters for methane are listed in the following table: | |||
{| border="1" | |||
|- | |||
| [[Force fields|Force-field]] || <math>\epsilon/k_B</math> (K) || <math>\sigma</math> (nm)|| Reference | |||
|- | |||
| [[OPLS]] || 147.9 || 0.373 || <ref>[http://dx.doi.org/10.1021/ja00334a030 William L. Jorgensen, Jeffry D. Madura, Carol J. Swenson "Optimized intermolecular potential functions for liquid hydrocarbons", Journal of the American Chemical Society '''106''' pp. 6638–6646 (1984)]</ref> | |||
|- | |||
| [[TraPPE]] || 148 || 0.373 || <ref>[http://dx.doi.org/10.1021/jp972543+ Marcus G. Martin and J. Ilja Siepmann "Transferable potentials for phase equilibria. 1. United-atom description of n-alkanes,", The Journal of Physical Chemistry B '''102''', pp. 2569-2577 (1998)]</ref> | |||
|} | |||
==Plastic crystal phase== | ==Plastic crystal phase== | ||
The methane has a [[Plastic crystals |plastic crystal]] phase. | The methane has a [[Plastic crystals |plastic crystal]] phase. | ||
*[http://dx.doi.org/10.1063/1.439027 David G. Bounds, Michael L. Klein, and G. N. Patey "Molecular dynamics simulation of the plastic phase of solid methane", Journal of Chemical Physics '''72''' pp. 5348-5356 (1980)] | |||
*[http://dx.doi.org/10.1103/PhysRevLett.77.2638 M. H. Müser and B. J. Berne "Path-Integral Monte Carlo Scheme for Rigid Tops: Application to the Quantum Rotator Phase Transition in Solid Methane", Physical Review Letters '''77''' pp. 2638-2641 (1996)] | |||
==References== | ==References== | ||
<references/> | |||
'''Related reading''' | |||
*[http://dx.doi.org/10.1080/00268977900103151 S. Murad, D. J. Evans, K. E. Gubbins, W. B. Streett and D. J. Tildesley "Molecular dynamics simulation of dense fluid methane", Molecular Physics '''37''' pp. 725-736 (1979)] | |||
*[http://dx.doi.org/10.1080/0892702031000117270 Josep C. Pamies, Clare McCabe, Peter T. Cummings and Lourdes F. Vega "Coexistence Densities of Methane and Propane by Canonical Molecular Dynamics and Gibbs Ensemble Monte Carlo Simulations", Molecular Simulation '''29''' pp. 463-470 (2003)] | |||
[[category: models]] | [[category: models]] | ||
Revision as of 15:53, 8 May 2009
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Methane (CH4)
<jmol> <jmolApplet> <script>set spin X 10; spin on</script> <size>200</size> <color>lightgrey</color> <wikiPageContents>methane.pdb</wikiPageContents> </jmolApplet></jmol> |
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] |
Plastic crystal phase
The methane has a plastic crystal phase.
- David G. Bounds, Michael L. Klein, and G. N. Patey "Molecular dynamics simulation of the plastic phase of solid methane", Journal of Chemical Physics 72 pp. 5348-5356 (1980)
- M. H. Müser and B. J. Berne "Path-Integral Monte Carlo Scheme for Rigid Tops: Application to the Quantum Rotator Phase Transition in Solid Methane", Physical Review Letters 77 pp. 2638-2641 (1996)
References
- ↑ William L. Jorgensen, Jeffry D. Madura, Carol J. Swenson "Optimized intermolecular potential functions for liquid hydrocarbons", Journal of the American Chemical Society 106 pp. 6638–6646 (1984)
- ↑ Marcus G. Martin and J. Ilja Siepmann "Transferable potentials for phase equilibria. 1. United-atom description of n-alkanes,", The Journal of Physical Chemistry B 102, pp. 2569-2577 (1998)
Related reading
- S. Murad, D. J. Evans, K. E. Gubbins, W. B. Streett and D. J. Tildesley "Molecular dynamics simulation of dense fluid methane", Molecular Physics 37 pp. 725-736 (1979)
- Josep C. Pamies, Clare McCabe, Peter T. Cummings and Lourdes F. Vega "Coexistence Densities of Methane and Propane by Canonical Molecular Dynamics and Gibbs Ensemble Monte Carlo Simulations", Molecular Simulation 29 pp. 463-470 (2003)