Lennard-Jones equation of state - Revision history

95.90.228.132 at 14:55, 13 September 2020

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	The [[equations of state \|equation of state]] of the [[Lennard-Jones model]].		The [[equations of state \|equation of state]] (EOS) of the [[Lennard-Jones model]]. Lennard-Jones EOS are widely used – especially in soft matter physics. Lennard-Jones EOS are also often used as a point of departure for the development of models of complex fluids. A large number of Lennard-Jones EOS have been developed in the past. Several popular Lennard-Jones EOS for the fluid phases were systematically compared and evaluated to simulation data <ref name="Stephan">[https://doi.org/10.1016/j.fluid.2020.112772 Simon Stephan, Jens Staubach, Hans Hasse "Review and comparison of equations of state for the Lennard-Jones fluid", Fluid Phase Equilibria '''523''' pp. 112772 (2020)]</ref><ref>[https://doi.org/10.1007/s10765-020-02721-9 Simon Stephan, Ulrich K. Deiters "Characteristic Curves of the Lennard‑Jones Fluid" International Journal of Thermophysics '''41''' 147 pp. 112772 (2020)]</ref>. The one of Kolafa and Nezbeda was therein found to be the most robust and accurate Lennard-Jones EOS. Ref. <ref name="Stephan"></ref> gives a comprehensive review of EOS of the Lennard-Jones fluid. Overall, it was found that none of the presently available EOS gives a satisfactory description of the Lennard-Jones fluid, which makes the development of LJ EOS still an active field.
	==Johnson, Zollweg and Gubbins==		==Johnson, Zollweg and Gubbins==
	Johnson, Zollweg and Gubbins <ref>[http://dx.doi.org/10.1080/00268979300100411 J. Karl Johnson, John A. Zollweg and Keith E. Gubbins "The Lennard-Jones equation of state revisited", Molecular Physics '''78''' pp. 591-618 (1993)]</ref> proposed an equation of state based on 33 parameters within a modified [[Benedict, Webb and Rubin equation of state]], which accurately reproduces the [[Density-temperature \| vapour-liquid equilibrium]] curve.		Johnson, Zollweg and Gubbins <ref>[http://dx.doi.org/10.1080/00268979300100411 J. Karl Johnson, John A. Zollweg and Keith E. Gubbins "The Lennard-Jones equation of state revisited", Molecular Physics '''78''' pp. 591-618 (1993)]</ref> proposed an equation of state based on 33 parameters within a modified [[Benedict, Webb and Rubin equation of state]], which accurately reproduces the [[Density-temperature \| vapour-liquid equilibrium]] curve.
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	consists of a parameterisation of the modified [[Benedict, Webb and Rubin equation of state]].		consists of a parameterisation of the modified [[Benedict, Webb and Rubin equation of state]].
	==PeTS==		==PeTS==
	The PeTS (perturbed truncated and shifted) equation of state for pure components <ref>[https://doi.org/10.1080/00268976.2018.1447153 Michaela Heier, Simon Stephan, Jinlu Liu, Walter G. Chapman, Hans Hasse and Kai Langenbach "Equation of state for the Lennard-Jones truncated and shifted fluid with a cut-off radius of 2.5σ based on perturbation theory and its applications to interfacial thermodynamics", Molecular Physics '''116''' pp. 2083-2094 (2018)]</ref> and mixtures <ref>[https://doi.org/10.1063/1.5093603 Simon Stephan, Kai Langenbach, Hans Hasse "interfacial properties of binary Lennard-Jones mixtures by molecular simulation and density gradient theory", Journal of Chemical Physics'''150''' pp. 174704 (2019)]</ref> (only for the Lennard-Jones truncated and shifted fluid).		The PeTS (perturbed truncated and shifted) equation of state for pure components <ref>[https://doi.org/10.1080/00268976.2018.1447153 Michaela Heier, Simon Stephan, Jinlu Liu, Walter G. Chapman, Hans Hasse and Kai Langenbach "Equation of state for the Lennard-Jones truncated and shifted fluid with a cut-off radius of 2.5σ based on perturbation theory and its applications to interfacial thermodynamics", Molecular Physics '''116''' pp. 2083-2094 (2018)]</ref> and mixtures <ref>[https://doi.org/10.1063/1.5093603 Simon Stephan, Kai Langenbach, Hans Hasse "interfacial properties of binary Lennard-Jones mixtures by molecular simulation and density gradient theory", Journal of Chemical Physics '''150''' pp. 174704 (2019)]</ref> (only for the Lennard-Jones truncated and shifted fluid).
	==References==		==References==
	<references/>		<references/>

95.90.228.132 at 14:27, 13 September 2020

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	consists of a parameterisation of the modified [[Benedict, Webb and Rubin equation of state]].		consists of a parameterisation of the modified [[Benedict, Webb and Rubin equation of state]].
	==PeTS==		==PeTS==
	The PeTS (perturbed truncated and shifted) equation of state <ref>[https://doi.org/10.1080/00268976.2018.1447153 Michaela Heier, Simon Stephan, Jinlu Liu, Walter G. Chapman, Hans Hasse and Kai Langenbach "Equation of state for the Lennard-Jones truncated and shifted fluid with a cut-off radius of 2.5σ based on perturbation theory and its applications to interfacial thermodynamics", Molecular Physics '''116''' pp. 2083-2094 (2018)]</ref> .		The PeTS (perturbed truncated and shifted) equation of state for pure components <ref>[https://doi.org/10.1080/00268976.2018.1447153 Michaela Heier, Simon Stephan, Jinlu Liu, Walter G. Chapman, Hans Hasse and Kai Langenbach "Equation of state for the Lennard-Jones truncated and shifted fluid with a cut-off radius of 2.5σ based on perturbation theory and its applications to interfacial thermodynamics", Molecular Physics '''116''' pp. 2083-2094 (2018)]</ref> and mixtures <ref>[https://doi.org/10.1063/1.5093603 Simon Stephan, Kai Langenbach, Hans Hasse "interfacial properties of binary Lennard-Jones mixtures by molecular simulation and density gradient theory", Journal of Chemical Physics'''150''' pp. 174704 (2019)]</ref> (only for the Lennard-Jones truncated and shifted fluid).
	<ref>[https://doi.org/10.1063/1.5093603 Simon Stephan, Kai Langenbach, Hans Hasse "~~nterfacial~~ properties of binary Lennard-Jones mixtures by molecular simulation and density gradient theory", Journal of Chemical Physics'''150''' pp. 174704 (2019)]</ref>
	==References==		==References==
	<references/>		<references/>

95.90.228.132 at 14:24, 13 September 2020

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	==PeTS==		==PeTS==
	The PeTS (perturbed truncated and shifted) equation of state <ref>[https://doi.org/10.1080/00268976.2018.1447153 Michaela Heier, Simon Stephan, Jinlu Liu, Walter G. Chapman, Hans Hasse and Kai Langenbach "Equation of state for the Lennard-Jones truncated and shifted fluid with a cut-off radius of 2.5σ based on perturbation theory and its applications to interfacial thermodynamics", Molecular Physics '''116''' pp. 2083-2094 (2018)]</ref> .		The PeTS (perturbed truncated and shifted) equation of state <ref>[https://doi.org/10.1080/00268976.2018.1447153 Michaela Heier, Simon Stephan, Jinlu Liu, Walter G. Chapman, Hans Hasse and Kai Langenbach "Equation of state for the Lennard-Jones truncated and shifted fluid with a cut-off radius of 2.5σ based on perturbation theory and its applications to interfacial thermodynamics", Molecular Physics '''116''' pp. 2083-2094 (2018)]</ref> .
	<ref>[https://doi.org/10.~~1080~~/~~00268976~~.~~2018.1447153~~ Simon Stephan, Kai Langenbach, Hans Hasse "nterfacial properties of binary Lennard-Jones mixtures by molecular simulation and density gradient theory", Journal of Chemical Physics'''150''' pp. 174704 (2019)]</ref>		<ref>[https://doi.org/10.1063/1.5093603 Simon Stephan, Kai Langenbach, Hans Hasse "nterfacial properties of binary Lennard-Jones mixtures by molecular simulation and density gradient theory", Journal of Chemical Physics'''150''' pp. 174704 (2019)]</ref>
	==References==		==References==
	<references/>		<references/>

95.90.228.132 at 14:23, 13 September 2020

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	consists of a parameterisation of the modified [[Benedict, Webb and Rubin equation of state]].		consists of a parameterisation of the modified [[Benedict, Webb and Rubin equation of state]].
	==PeTS==		==PeTS==
	The PeTS (perturbed truncated and shifted) equation of state <ref>[https://doi.org/10.1080/00268976.2018.1447153 Michaela Heier, Simon Stephan, Jinlu Liu, Walter G. Chapman, Hans Hasse and Kai Langenbach "Equation of state for the Lennard-Jones truncated and shifted fluid with a cut-off radius of 2.5σ based on perturbation theory and its applications to interfacial thermodynamics", Molecular Physics '''116''' pp. 2083-2094 (2018)]</ref>.		The PeTS (perturbed truncated and shifted) equation of state <ref>[https://doi.org/10.1080/00268976.2018.1447153 Michaela Heier, Simon Stephan, Jinlu Liu, Walter G. Chapman, Hans Hasse and Kai Langenbach "Equation of state for the Lennard-Jones truncated and shifted fluid with a cut-off radius of 2.5σ based on perturbation theory and its applications to interfacial thermodynamics", Molecular Physics '''116''' pp. 2083-2094 (2018)]</ref> .
			<ref>[https://doi.org/10.1080/00268976.2018.1447153 Simon Stephan, Kai Langenbach, Hans Hasse "nterfacial properties of binary Lennard-Jones mixtures by molecular simulation and density gradient theory", Journal of Chemical Physics'''150''' pp. 174704 (2019)]</ref>
	==References==		==References==
	<references/>		<references/>

Carl McBride: Started a subsection

2018-09-12T12:01:31Z

Started a subsection

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	The Pieprzyk-Brańka-Maćkowiak and Heyes equation of state <ref>[https://doi.org/10.1063/1.5021560 S. Pieprzyk, A. C. Brańka, Sz. Maćkowiak and D. M. Heyes "Comprehensive representation of the Lennard-Jones equation of state based on molecular dynamics simulation data", Journal of Chemical Physics '''148''' 114505 (2018)]</ref>		The Pieprzyk-Brańka-Maćkowiak and Heyes equation of state <ref>[https://doi.org/10.1063/1.5021560 S. Pieprzyk, A. C. Brańka, Sz. Maćkowiak and D. M. Heyes "Comprehensive representation of the Lennard-Jones equation of state based on molecular dynamics simulation data", Journal of Chemical Physics '''148''' 114505 (2018)]</ref>
	consists of a parameterisation of the modified [[Benedict, Webb and Rubin equation of state]].		consists of a parameterisation of the modified [[Benedict, Webb and Rubin equation of state]].
			==PeTS==
			The PeTS (perturbed truncated and shifted) equation of state <ref>[https://doi.org/10.1080/00268976.2018.1447153 Michaela Heier, Simon Stephan, Jinlu Liu, Walter G. Chapman, Hans Hasse and Kai Langenbach "Equation of state for the Lennard-Jones truncated and shifted fluid with a cut-off radius of 2.5σ based on perturbation theory and its applications to interfacial thermodynamics", Molecular Physics '''116''' pp. 2083-2094 (2018)]</ref>.
	==References==		==References==
	<references/>		<references/>
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	*[http://dx.doi.org/10.1063/1.3561698 Sergey A. Khrapak and Gregor E. Morfill "Accurate freezing and melting equations for the Lennard-Jones system", Journal of Chemical Physics '''134''' 094108 (2011)]		*[http://dx.doi.org/10.1063/1.3561698 Sergey A. Khrapak and Gregor E. Morfill "Accurate freezing and melting equations for the Lennard-Jones system", Journal of Chemical Physics '''134''' 094108 (2011)]
	*[https://doi.org/10.1063/1.4945000 Monika Thol, Gabor Rutkai, Andreas Köster, Rolf Lustig, Roland Span, and Jadran Vrabec "Equation of State for the Lennard-Jones Fluid", Journal of Physical and Chemical Reference Data '''45''' 023101 (2016)]		*[https://doi.org/10.1063/1.4945000 Monika Thol, Gabor Rutkai, Andreas Köster, Rolf Lustig, Roland Span, and Jadran Vrabec "Equation of State for the Lennard-Jones Fluid", Journal of Physical and Chemical Reference Data '''45''' 023101 (2016)]
	*[https://doi.org/10.1080/00268976.2018.1447153 Michaela Heier, Simon Stephan, Jinlu Liu, Walter G. Chapman, Hans Hasse and Kai Langenbach "Equation of state for the Lennard-Jones truncated and shifted fluid with a cut-off radius of 2.5σ based on perturbation theory and its applications to interfacial thermodynamics", Molecular Physics '''116''' pp. 2083-2094 (2018)]


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

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References: Added a recent publication

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	*[http://dx.doi.org/10.1063/1.3561698 Sergey A. Khrapak and Gregor E. Morfill "Accurate freezing and melting equations for the Lennard-Jones system", Journal of Chemical Physics '''134''' 094108 (2011)]		*[http://dx.doi.org/10.1063/1.3561698 Sergey A. Khrapak and Gregor E. Morfill "Accurate freezing and melting equations for the Lennard-Jones system", Journal of Chemical Physics '''134''' 094108 (2011)]
	*[https://doi.org/10.1063/1.4945000 Monika Thol, Gabor Rutkai, Andreas Köster, Rolf Lustig, Roland Span, and Jadran Vrabec "Equation of State for the Lennard-Jones Fluid", Journal of Physical and Chemical Reference Data '''45''' 023101 (2016)]		*[https://doi.org/10.1063/1.4945000 Monika Thol, Gabor Rutkai, Andreas Köster, Rolf Lustig, Roland Span, and Jadran Vrabec "Equation of State for the Lennard-Jones Fluid", Journal of Physical and Chemical Reference Data '''45''' 023101 (2016)]
			*[https://doi.org/10.1080/00268976.2018.1447153 Michaela Heier, Simon Stephan, Jinlu Liu, Walter G. Chapman, Hans Hasse and Kai Langenbach "Equation of state for the Lennard-Jones truncated and shifted fluid with a cut-off radius of 2.5σ based on perturbation theory and its applications to interfacial thermodynamics", Molecular Physics '''116''' pp. 2083-2094 (2018)]


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Carl McBride: /* References */ Completed author list

2018-03-23T13:59:37Z

References: Completed author list

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	*[http://dx.doi.org/10.1063/1.1823371 David M. Eike, Joan F. Brennecke, and Edward J. Maginn "Toward a robust and general molecular simulation method for computing solid-liquid coexistence", Journal of Chemical Physics '''122''' 014115 (2005)]		*[http://dx.doi.org/10.1063/1.1823371 David M. Eike, Joan F. Brennecke, and Edward J. Maginn "Toward a robust and general molecular simulation method for computing solid-liquid coexistence", Journal of Chemical Physics '''122''' 014115 (2005)]
	*[http://dx.doi.org/10.1063/1.3561698 Sergey A. Khrapak and Gregor E. Morfill "Accurate freezing and melting equations for the Lennard-Jones system", Journal of Chemical Physics '''134''' 094108 (2011)]		*[http://dx.doi.org/10.1063/1.3561698 Sergey A. Khrapak and Gregor E. Morfill "Accurate freezing and melting equations for the Lennard-Jones system", Journal of Chemical Physics '''134''' 094108 (2011)]
	*[https://doi.org/10.1063/1.4945000 Monika Thol "Equation of State for the Lennard-Jones Fluid", Journal of Physical and Chemical Reference Data '''45''' 023101 (2016)]		*[https://doi.org/10.1063/1.4945000 Monika Thol, Gabor Rutkai, Andreas Köster, Rolf Lustig, Roland Span, and Jadran Vrabec "Equation of State for the Lennard-Jones Fluid", Journal of Physical and Chemical Reference Data '''45''' 023101 (2016)]


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Carl McBride: /* References */ Added a publication

2018-03-23T13:56:20Z

References: Added a publication

← Older revision		Revision as of 15:56, 23 March 2018
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	*[http://dx.doi.org/10.1063/1.1823371 David M. Eike, Joan F. Brennecke, and Edward J. Maginn "Toward a robust and general molecular simulation method for computing solid-liquid coexistence", Journal of Chemical Physics '''122''' 014115 (2005)]		*[http://dx.doi.org/10.1063/1.1823371 David M. Eike, Joan F. Brennecke, and Edward J. Maginn "Toward a robust and general molecular simulation method for computing solid-liquid coexistence", Journal of Chemical Physics '''122''' 014115 (2005)]
	*[http://dx.doi.org/10.1063/1.3561698 Sergey A. Khrapak and Gregor E. Morfill "Accurate freezing and melting equations for the Lennard-Jones system", Journal of Chemical Physics '''134''' 094108 (2011)]		*[http://dx.doi.org/10.1063/1.3561698 Sergey A. Khrapak and Gregor E. Morfill "Accurate freezing and melting equations for the Lennard-Jones system", Journal of Chemical Physics '''134''' 094108 (2011)]
			*[https://doi.org/10.1063/1.4945000 Monika Thol "Equation of State for the Lennard-Jones Fluid", Journal of Physical and Chemical Reference Data '''45''' 023101 (2016)]


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Carl McBride: Started subsection for a new EoS

2018-03-23T13:49:29Z

Started subsection for a new EoS

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	==Boltachev and Baidakov==		==Boltachev and Baidakov==
	Boltachev and Baidakov have paid particular attention to including data from the metastable region <ref>[http://dx.doi.org/10.1023/A:1023394122000 G. Sh. Boltachev and V. G. Baidakov "Equation of State for Lennard-Jones Fluid", High Temperature '''41''' pp. 270-272 (2003)]</ref>.		Boltachev and Baidakov have paid particular attention to including data from the metastable region <ref>[http://dx.doi.org/10.1023/A:1023394122000 G. Sh. Boltachev and V. G. Baidakov "Equation of State for Lennard-Jones Fluid", High Temperature '''41''' pp. 270-272 (2003)]</ref>.
			==Pieprzyk-Brańka-Maćkowiak and Heyes==
			The Pieprzyk-Brańka-Maćkowiak and Heyes equation of state <ref>[https://doi.org/10.1063/1.5021560 S. Pieprzyk, A. C. Brańka, Sz. Maćkowiak and D. M. Heyes "Comprehensive representation of the Lennard-Jones equation of state based on molecular dynamics simulation data", Journal of Chemical Physics '''148''' 114505 (2018)]</ref>
			consists of a parameterisation of the modified [[Benedict, Webb and Rubin equation of state]].
	==References==		==References==
	<references/>		<references/>

Carl McBride: Melting line section has been moves to the main model page

2015-12-22T14:38:29Z

Melting line section has been moves to the main model page

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 ==Boltachev and Baidakov==
 Boltachev and Baidakov have paid particular attention to including data from the metastable region <ref>[http://dx.doi.org/10.1023/A:1023394122000 G. Sh. Boltachev and V. G. Baidakov "Equation of State for Lennard-Jones Fluid", High Temperature '''41''' pp. 270-272 (2003)]</ref>.
 ==References==