Methane: Difference between revisions
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Carl McBride (talk | contribs) (Undo revision 10555 by Carl McBride (talk) Methane was not calculated.) |
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| [[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> | | [[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> | ||
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==Three-body model== | |||
A Hauschild and Prausnitz like [[Many-body interactions | three-body potential]] has been developed by Abbaspour <ref>[http://dx.doi.org/10.1016/j.molliq.2011.04.002 M. Abbaspour "Computation of some thermodynamics, transport, structural properties, and new equation of state for fluid methane using two-body and three-body intermolecular potentials from molecular dynamics simulation", Journal of Molecular Liquids '''161''' pp. 30-35 (2011)]</ref>, building on the OPLS model. | |||
==Plastic crystal phase== | ==Plastic crystal phase== | ||
The methane has a [[Plastic crystals |plastic crystal]] phase. | The methane has a [[Plastic crystals |plastic crystal]] phase. | ||
Revision as of 12:41, 18 May 2011
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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 like three-body potential has been developed by Abbaspour [3], building on the OPLS model.
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)
- ↑ M. Abbaspour "Computation of some thermodynamics, transport, structural properties, and new equation of state for fluid methane using two-body and three-body intermolecular potentials from molecular dynamics simulation", Journal of Molecular Liquids 161 pp. 30-35 (2011)
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)