Methane - Revision history

Carl McBride: /* References */ Added a recent publication

2017-09-14T13:33:33Z

References: Added a recent publication

← Older revision		Revision as of 15:33, 14 September 2017
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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]]

Carl McBride: /* References */ Added a recent publication

2016-09-21T15:24:41Z

References: Added a recent publication

← Older revision		Revision as of 17:24, 21 September 2016
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	*[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)]		*[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)]


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

Carl McBride: /* References */ Added a recent publication

2016-09-16T11:01:15Z

References: Added a recent publication

← Older revision		Revision as of 13:01, 16 September 2016
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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]]

Carl McBride: /* References */ Added a recent publication

2015-05-05T11:48:50Z

References: Added a recent publication

← Older revision		Revision as of 13:48, 5 May 2015
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	*[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)]		*[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)]
	*[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)]


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

Carl McBride: Added a recent publication

2015-02-02T13:38:51Z

Added a recent publication

← Older revision		Revision as of 15:38, 2 February 2015
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	*[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/10.1080/00268977900103151 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)]		*[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)]
			*[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)]

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

Carl McBride: Added a Transport properties section

2014-10-08T10:04:49Z

Added a Transport properties section

← Older revision		Revision as of 12:04, 8 October 2014
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	*[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)]		*[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)]

			==Transport properties==
			<ref>[http://dx.doi.org/10.1063/1.4896538 C. G. Aimoli, E. J. Maginn and C. R. A. Abreu "Transport properties of carbon dioxide and methane from molecular dynamics simulations", Journal of Chemical Physics '''141''' 134101 (2014)]</ref>.
	==References==		==References==
	<references/>		<references/>

Carl McBride: /* Three-body model */ Added a reference

2011-05-18T11:46:05Z

Three-body model: Added a reference

← Older revision		Revision as of 13:46, 18 May 2011
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	\|}		\|}
	==Three-body model==		==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.		A Hauschild and Prausnitz <ref>[http://dx.doi.org/10.1080/08927029308022507 T. Hauschild and J. M. Prausnitz "Monte-Carlo Calculations for Methane and Argon over a Wide Range of Density and Temperature, Including the Two-Phase Vapor-Liquid Region", Molecular Simulation '''11''' pp. 177-185 (1993)]</ref> 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.

Carl McBride: Added mention of a 3-body model

2011-05-18T11:41:36Z

Added mention of a 3-body model

← Older revision		Revision as of 13:41, 18 May 2011
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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>
	\|}		\|}
			==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.

Carl McBride: Undo revision 10555 by Carl McBride (talk) Methane was not calculated.

2010-09-09T14:06:48Z

Undo revision 10555 by Carl McBride (talk) Methane was not calculated.

← Older revision		Revision as of 16:06, 9 September 2010
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	*[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/10.1063/1.439027 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)]		*[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)]
	~~==Critical properties==~~
	The [[pressure]], [[temperature]] and density at the [[Critical points \|critical point]] have been calculated for a [[virial equation of state]] using the [[TraPPE force field \|TraPPE-UA]] [[Force fields \| force field]], and are given in Table I of <ref>[http://dx.doi.org/10.1063/1.3486085 Andrew J. Schultz and David A. Kofke "Virial coefficients of model alkanes", Journal of Chemical Physics '''133''' 104101 (2010)]</ref>.
	==References==		==References==
	<references/>		<references/>

Carl McBride: Started a section on the critical properties.

2010-09-09T09:33:55Z

Started a section on the critical properties.

← Older revision		Revision as of 11:33, 9 September 2010
Line 16:		Line 16:
	*[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/10.1063/1.439027 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)]		*[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)]
			==Critical properties==
			The [[pressure]], [[temperature]] and density at the [[Critical points \|critical point]] have been calculated for a [[virial equation of state]] using the [[TraPPE force field \|TraPPE-UA]] [[Force fields \| force field]], and are given in Table I of <ref>[http://dx.doi.org/10.1063/1.3486085 Andrew J. Schultz and David A. Kofke "Virial coefficients of model alkanes", Journal of Chemical Physics '''133''' 104101 (2010)]</ref>.
	==References==		==References==
	<references/>		<references/>