Lennard-Jones equation of state: Difference between revisions
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The equation of state of the [[Lennard-Jones model]]. | The equation of state of the [[Lennard-Jones model]]. | ||
==Equation of state== | |||
Johnson et al [1] propose an equation of state based on 33 parameters, which accurately reproduces the [[Density-temperature | vapor liquid equilibrium]] curve. | |||
==Melting line== | ==Melting line== | ||
The solid and liquid densities along the melting line are given by the equations of Mastny and de Pablo (Ref. 5 Eqs. 20 and 21): | The solid and liquid densities along the melting line are given by the equations of Mastny and de Pablo (Ref. 5 Eqs. 20 and 21): | ||
Revision as of 11:04, 6 March 2008
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The equation of state of the Lennard-Jones model.
Equation of state
Johnson et al [1] propose an equation of state based on 33 parameters, which accurately reproduces the vapor liquid equilibrium curve.
Melting line
The solid and liquid densities along the melting line are given by the equations of Mastny and de Pablo (Ref. 5 Eqs. 20 and 21):
![{\displaystyle \rho _{\mathrm {solid} }=\beta ^{-1/4}\left[0.908629-0.041510\beta +0.514632\beta ^{2}-0.708590\beta ^{3}+0.428351\beta ^{4}-0.095229\beta ^{5}\right]}](https://wikimedia.org/api/rest_v1/media/math/render/svg/9d42739dd208f4ac0bb02525ea454ca8598593fd)
and
![{\displaystyle \rho _{\mathrm {liquid} }=\beta ^{-1/4}\left[0.90735-0.27120\beta +0.91784\beta ^{2}-1.16270\beta ^{3}+0.68012\beta ^{4}-0.15284\beta ^{5}\right]}](https://wikimedia.org/api/rest_v1/media/math/render/svg/f25d53a5319a238d2c5b4ace3f32f59054dea660)
References
- J. Karl Johnson, John A. Zollweg and Keith E. Gubbins "The Lennard-Jones equation of state revisited", Molecular Physics 78 pp. 591-618 (1993)
- Karel Aim, Jirí Kolafa, Ivo Nezbeda and Horst L. Vörtler "The Lennard-Jones fluid revisited: new thermodynamic data and new equation of state", Fluid Phase Equilibria 83 pp. 15-22 (1993)
- G. Sh. Boltachev and V. G. Baidakov "Equation of State for Lennard-Jones Fluid", High Temperature 41 pp. 270-272 (2003)
- Hertanto Adidharma and Maciej Radosz "The LJ-Solid Equation of State Extended to Thermal Properties, Chain Molecules, and Mixtures", Industrial and Engineering Chemistry Research 43 pp. 6890 - 6897 (2004)
- 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)
- Ethan A. Mastny and Juan J. de Pablo "Melting line of the Lennard-Jones system, infinite size, and full potential", Journal of Chemical Physics 127 104504 (2007)