N-6 Lennard-Jones potential - Revision history

MohammadSB: /* References */

2022-05-04T13:59:10Z

References

← Older revision		Revision as of 15:59, 4 May 2022
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	*[http://dx.doi.org/10.1063/1.3627148 Zane Shi, Pablo G. Debenedetti, Frank H. Stillinger, and Paul Ginart "Structure, dynamics, and thermodynamics of a family of potentials with tunable softness", Journal of Chemical Physics '''135''' 084513 (2011)]		*[http://dx.doi.org/10.1063/1.3627148 Zane Shi, Pablo G. Debenedetti, Frank H. Stillinger, and Paul Ginart "Structure, dynamics, and thermodynamics of a family of potentials with tunable softness", Journal of Chemical Physics '''135''' 084513 (2011)]
	*[http://dx.doi.org/10.1063/1.4930138 Jason R. Mick, Mohammad Soroush Barhaghi, Brock Jackman, Kamel Rushaidat, Loren Schwiebert and Jeffrey J. Potoff "Optimized Mie potentials for phase equilibria: Application to noble gases and their mixtures with n-alkanes", Journal of Chemical Physics '''143''' 114504 (2015)]		*[http://dx.doi.org/10.1063/1.4930138 Jason R. Mick, Mohammad Soroush Barhaghi, Brock Jackman, Kamel Rushaidat, Loren Schwiebert and Jeffrey J. Potoff "Optimized Mie potentials for phase equilibria: Application to noble gases and their mixtures with n-alkanes", Journal of Chemical Physics '''143''' 114504 (2015)]
			*[https://doi.org/10.1021/acs.jced.6b01036 Jason R. Mick, Mohammad Soroush Barhaghi, Brock Jackman, Loren Schwiebert, and Jeffrey J. Potoff "Optimized Mie Potentials for Phase Equilibria: Application to Branched Alkanes", Journal of Chemical Engineering Data '''62''' 1806–1818 (2017)]
			*[https://doi.org/10.1080/00268976.2017.1297862 Mohammad Soroush Barhaghi, Jason R. Mick, and Jeffrey J. Potoff "Optimised Mie potentials for phase equilibria: application to alkynes", Journal of Molecular Physics '''115''' 1378-1388 (2017)]
	*[https://doi.org/10.1063/1.5039504 Richard A. Messerly, Michael R. Shirts, and Andrei F. Kazakov "Uncertainty quantification confirms unreliable extrapolation toward high pressures for united-atom Mie λ-6 force field", Journal of Chemical Physics '''149''' 114109 (2018)]		*[https://doi.org/10.1063/1.5039504 Richard A. Messerly, Michael R. Shirts, and Andrei F. Kazakov "Uncertainty quantification confirms unreliable extrapolation toward high pressures for united-atom Mie λ-6 force field", Journal of Chemical Physics '''149''' 114109 (2018)]

	[[category: models]]		[[category: models]]

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

2018-09-25T09:58:45Z

References: Added a recent publication

← Older revision		Revision as of 11:58, 25 September 2018
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	*[http://dx.doi.org/10.1063/1.3627148 Zane Shi, Pablo G. Debenedetti, Frank H. Stillinger, and Paul Ginart "Structure, dynamics, and thermodynamics of a family of potentials with tunable softness", Journal of Chemical Physics '''135''' 084513 (2011)]		*[http://dx.doi.org/10.1063/1.3627148 Zane Shi, Pablo G. Debenedetti, Frank H. Stillinger, and Paul Ginart "Structure, dynamics, and thermodynamics of a family of potentials with tunable softness", Journal of Chemical Physics '''135''' 084513 (2011)]
	*[http://dx.doi.org/10.1063/1.4930138 Jason R. Mick, Mohammad Soroush Barhaghi, Brock Jackman, Kamel Rushaidat, Loren Schwiebert and Jeffrey J. Potoff "Optimized Mie potentials for phase equilibria: Application to noble gases and their mixtures with n-alkanes", Journal of Chemical Physics '''143''' 114504 (2015)]		*[http://dx.doi.org/10.1063/1.4930138 Jason R. Mick, Mohammad Soroush Barhaghi, Brock Jackman, Kamel Rushaidat, Loren Schwiebert and Jeffrey J. Potoff "Optimized Mie potentials for phase equilibria: Application to noble gases and their mixtures with n-alkanes", Journal of Chemical Physics '''143''' 114504 (2015)]
			*[https://doi.org/10.1063/1.5039504 Richard A. Messerly, Michael R. Shirts, and Andrei F. Kazakov "Uncertainty quantification confirms unreliable extrapolation toward high pressures for united-atom Mie λ-6 force field", Journal of Chemical Physics '''149''' 114109 (2018)]

	[[category: models]]		[[category: models]]

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

2015-09-22T16:24:03Z

References: Added a recent publication

← Older revision		Revision as of 18:24, 22 September 2015
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	<references/>		<references/>
	;Related reading		;Related reading
	*[http://dx.doi.org/10.1063/1.3627148 Zane Shi, Pablo G. Debenedetti, Frank H. Stillinger, and Paul Ginart "Structure, dynamics, and thermodynamics of a family of potentials with tunable softness", Journal of Chemical Physics '''135''' 084513 (2011)]		*[http://dx.doi.org/10.1063/1.3627148 Zane Shi, Pablo G. Debenedetti, Frank H. Stillinger, and Paul Ginart "Structure, dynamics, and thermodynamics of a family of potentials with tunable softness", Journal of Chemical Physics '''135''' 084513 (2011)]
			*[http://dx.doi.org/10.1063/1.4930138 Jason R. Mick, Mohammad Soroush Barhaghi, Brock Jackman, Kamel Rushaidat, Loren Schwiebert and Jeffrey J. Potoff "Optimized Mie potentials for phase equilibria: Application to noble gases and their mixtures with n-alkanes", Journal of Chemical Physics '''143''' 114504 (2015)]


	[[category: models]]		[[category: models]]

Carl McBride: Undo revision 14651 by Carl McBride (talk)

2015-05-14T08:53:09Z

Undo revision 14651 by Carl McBride (talk)

← Older revision		Revision as of 10:53, 14 May 2015
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	{{lowercase}}		{{lowercase title}}
	The '''n-6 Lennard-Jones potential''' is a variant the more well known [[Lennard-Jones model]] (or from a different point of view, a particular case of the [[Mie potential]]). The potential is given by <ref>[http://dx.doi.org/10.1063/1.3253686 Alauddin Ahmed and Richard J. Sadus "Solid-liquid equilibria and triple points of n-6 Lennard-Jones fluids", Journal of Chemical Physics '''131''' 174504 (2009)]</ref>:		The '''n-6 Lennard-Jones potential''' is a variant the more well known [[Lennard-Jones model]] (or from a different point of view, a particular case of the [[Mie potential]]). The potential is given by <ref>[http://dx.doi.org/10.1063/1.3253686 Alauddin Ahmed and Richard J. Sadus "Solid-liquid equilibria and triple points of n-6 Lennard-Jones fluids", Journal of Chemical Physics '''131''' 174504 (2009)]</ref>:

Carl McBride: Test

2015-05-14T08:47:28Z

Test

← Older revision		Revision as of 10:47, 14 May 2015
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	{{lowercase ~~title~~}}		{{lowercase}}
	The '''n-6 Lennard-Jones potential''' is a variant the more well known [[Lennard-Jones model]] (or from a different point of view, a particular case of the [[Mie potential]]). The potential is given by <ref>[http://dx.doi.org/10.1063/1.3253686 Alauddin Ahmed and Richard J. Sadus "Solid-liquid equilibria and triple points of n-6 Lennard-Jones fluids", Journal of Chemical Physics '''131''' 174504 (2009)]</ref>:		The '''n-6 Lennard-Jones potential''' is a variant the more well known [[Lennard-Jones model]] (or from a different point of view, a particular case of the [[Mie potential]]). The potential is given by <ref>[http://dx.doi.org/10.1063/1.3253686 Alauddin Ahmed and Richard J. Sadus "Solid-liquid equilibria and triple points of n-6 Lennard-Jones fluids", Journal of Chemical Physics '''131''' 174504 (2009)]</ref>:

Carl McBride: Trying out lowercase title tag

2015-05-14T08:45:08Z

Trying out lowercase title tag

← Older revision		Revision as of 10:45, 14 May 2015
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			{{lowercase title}}
	The '''n-6 Lennard-Jones potential''' is a variant the more well known [[Lennard-Jones model]] (or from a different point of view, a particular case of the [[Mie potential]]). The potential is given by <ref>[http://dx.doi.org/10.1063/1.3253686 Alauddin Ahmed and Richard J. Sadus "Solid-liquid equilibria and triple points of n-6 Lennard-Jones fluids", Journal of Chemical Physics '''131''' 174504 (2009)]</ref>:		The '''n-6 Lennard-Jones potential''' is a variant the more well known [[Lennard-Jones model]] (or from a different point of view, a particular case of the [[Mie potential]]). The potential is given by <ref>[http://dx.doi.org/10.1063/1.3253686 Alauddin Ahmed and Richard J. Sadus "Solid-liquid equilibria and triple points of n-6 Lennard-Jones fluids", Journal of Chemical Physics '''131''' 174504 (2009)]</ref>:

Carl McBride: Added a recent publication

2015-05-13T17:18:41Z

Added a recent publication

← Older revision		Revision as of 19:18, 13 May 2015
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	The '''n-6 Lennard-Jones potential''' is a variant the more well known [[Lennard-Jones model]] (or from a different point of view, a particular case of the [[Mie potential]]).. The potential is given by <ref>[http://dx.doi.org/10.1063/1.3253686 Alauddin Ahmed and Richard J. Sadus "Solid-liquid equilibria and triple points of n-6 Lennard-Jones fluids", Journal of Chemical Physics '''131''' 174504 (2009)]</ref>:		The '''n-6 Lennard-Jones potential''' is a variant the more well known [[Lennard-Jones model]] (or from a different point of view, a particular case of the [[Mie potential]]). The potential is given by <ref>[http://dx.doi.org/10.1063/1.3253686 Alauddin Ahmed and Richard J. Sadus "Solid-liquid equilibria and triple points of n-6 Lennard-Jones fluids", Journal of Chemical Physics '''131''' 174504 (2009)]</ref>:

	:<math> \Phi_{12}(r) = \epsilon \left( \frac{n}{n-6} \right)\left( \frac{n}{6} \right)^{\frac{6}{n-6}} \left[ \left(\frac{\sigma}{r} \right)^{n}- \left( \frac{\sigma}{r}\right)^6 \right] </math>		:<math> \Phi_{12}(r) = \epsilon \left( \frac{n}{n-6} \right)\left( \frac{n}{6} \right)^{\frac{6}{n-6}} \left[ \left(\frac{\sigma}{r} \right)^{n}- \left( \frac{\sigma}{r}\right)^6 \right] </math>
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	==Melting point==		==Melting point==
	An approximate method to locate the melting point is given in <ref>[http://dx.doi.org/10.1063/1.3552948 Sergey A. Khrapak, Manis Chaudhuri, and Gregor E. Morfill "Freezing of Lennard-Jones-type fluids", Journal of Chemical Physics '''134''' 054120 (2011)]</ref>. See also <ref>[http://dx.doi.org/10.1063/1.4707746 J. M. G. Sousa, A. L. Ferreira, and M. A. Barroso "Determination of the solid-fluid coexistence of the n − 6 Lennard-Jones system from free energy calculations", Journal of Chemical Physics '''136''' 174502 (2012)]</ref>.		An approximate method to locate the melting point is given in <ref>[http://dx.doi.org/10.1063/1.3552948 Sergey A. Khrapak, Manis Chaudhuri, and Gregor E. Morfill "Freezing of Lennard-Jones-type fluids", Journal of Chemical Physics '''134''' 054120 (2011)]</ref>. See also <ref>[http://dx.doi.org/10.1063/1.4707746 J. M. G. Sousa, A. L. Ferreira, and M. A. Barroso "Determination of the solid-fluid coexistence of the n − 6 Lennard-Jones system from free energy calculations", Journal of Chemical Physics '''136''' 174502 (2012)]</ref>.
			==Shear viscosity==
			<ref>[http://dx.doi.org/10.1063/1.4919296 Stephanie Delage-Santacreu, Guillaume Galliero, Hai Hoang, Jean-Patrick Bazile, Christian Boned and Josefa Fernandez "Thermodynamic scaling of the shear viscosity of Mie n-6 fluids and their binary mixtures", Journal of Chemical Physics '''142''' 174501 (2015)]</ref>
	==References==		==References==
	<references/>		<references/>

Carl McBride: /* Melting point */

2012-05-03T13:10:11Z

Melting point

← Older revision		Revision as of 15:10, 3 May 2012
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	* <math> \epsilon </math> is the well depth (energy)		* <math> \epsilon </math> is the well depth (energy)
	==Melting point==		==Melting point==
	An approximate method to locate the melting point is given in <ref>[http://dx.doi.org/10.1063/1.3552948 Sergey A. Khrapak, Manis Chaudhuri, and Gregor E. Morfill "Freezing of Lennard-Jones-type fluids", Journal of Chemical Physics '''134''' 054120 (2011)]</ref>.		An approximate method to locate the melting point is given in <ref>[http://dx.doi.org/10.1063/1.3552948 Sergey A. Khrapak, Manis Chaudhuri, and Gregor E. Morfill "Freezing of Lennard-Jones-type fluids", Journal of Chemical Physics '''134''' 054120 (2011)]</ref>. See also <ref>[http://dx.doi.org/10.1063/1.4707746 J. M. G. Sousa, A. L. Ferreira, and M. A. Barroso "Determination of the solid-fluid coexistence of the n − 6 Lennard-Jones system from free energy calculations", Journal of Chemical Physics '''136''' 174502 (2012)]</ref>.

	==References==		==References==
	<references/>		<references/>

Carl McBride: "explained" the 12 subscript for Phi

2011-10-13T09:30:26Z

"explained" the 12 subscript for Phi

← Older revision		Revision as of 11:30, 13 October 2011
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	where		where
	* <math>r := \|\mathbf{r}_1 - \mathbf{r}_2\|</math>		* <math>r := \|\mathbf{r}_1 - \mathbf{r}_2\|</math>
	* <math> \Phi_{12}(r) </math> is the [[intermolecular pair potential]] between two particles ~~or ''sites''~~		* <math> \Phi_{12}(r) </math> is the [[intermolecular pair potential]] between two particles, "1" and "2".
	* <math> \sigma </math> is the diameter (length), ''i.e.'' the value of <math>r</math> at which <math> \Phi_{12}(r)=0</math>		* <math> \sigma </math> is the diameter (length), ''i.e.'' the value of <math>r</math> at which <math> \Phi_{12}(r)=0</math>
	* <math> \epsilon </math> is the well depth (energy)		* <math> \epsilon </math> is the well depth (energy)

80.27.101.61: Undo revision 11841 by 193.137.168.234 (talk)

2011-10-12T15:23:47Z

Undo revision 11841 by 193.137.168.234 (talk)

← Older revision		Revision as of 17:23, 12 October 2011
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	The '''n-6 Lennard-Jones potential''' is a variant the more well known [[Lennard-Jones model]] (or from a different point of view, a particular case of the [[Mie potential]]).. The potential is given by <ref>[http://dx.doi.org/10.1063/1.3253686 Alauddin Ahmed and Richard J. Sadus "Solid-liquid equilibria and triple points of n-6 Lennard-Jones fluids", Journal of Chemical Physics '''131''' 174504 (2009)]</ref>:		The '''n-6 Lennard-Jones potential''' is a variant the more well known [[Lennard-Jones model]] (or from a different point of view, a particular case of the [[Mie potential]]).. The potential is given by <ref>[http://dx.doi.org/10.1063/1.3253686 Alauddin Ahmed and Richard J. Sadus "Solid-liquid equilibria and triple points of n-6 Lennard-Jones fluids", Journal of Chemical Physics '''131''' 174504 (2009)]</ref>:

	:<math> \Phi_{n}(r) = \epsilon \left( \frac{n}{n-6} \right)\left( \frac{n}{6} \right)^{\frac{6}{n-6}} \left[ \left(\frac{\sigma}{r} \right)^{n}- \left( \frac{\sigma}{r}\right)^6 \right] </math>		:<math> \Phi_{12}(r) = \epsilon \left( \frac{n}{n-6} \right)\left( \frac{n}{6} \right)^{\frac{6}{n-6}} \left[ \left(\frac{\sigma}{r} \right)^{n}- \left( \frac{\sigma}{r}\right)^6 \right] </math>

	where		where
	* <math>r := \|\mathbf{r}_1 - \mathbf{r}_2\|</math>		* <math>r := \|\mathbf{r}_1 - \mathbf{r}_2\|</math>
	* <math> \Phi_{n}(r) </math> is the [[intermolecular pair potential]] between two particles or ''sites''		* <math> \Phi_{12}(r) </math> is the [[intermolecular pair potential]] between two particles or ''sites''
	* <math> \sigma </math> is the diameter (length), ''i.e.'' the value of <math>r</math> at which <math> \Phi_{n}(r)=0</math>		* <math> \sigma </math> is the diameter (length), ''i.e.'' the value of <math>r</math> at which <math> \Phi_{12}(r)=0</math>
	* <math> \epsilon </math> is the well depth (energy)		* <math> \epsilon </math> is the well depth (energy)
	==Melting point==		==Melting point==