# Difference between revisions of "Lennard-Jones equation of state"

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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)] | ||

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{{Numeric}} | {{Numeric}} | ||

[[category: equations of state]] | [[category: equations of state]] |

## Revision as of 14:01, 12 September 2018

The equation of state of the Lennard-Jones model.

## Contents

## Johnson, Zollweg and Gubbins

Johnson, Zollweg and Gubbins ^{[1]} proposed an equation of state based on 33 parameters within a modified Benedict, Webb and Rubin equation of state, which accurately reproduces the vapour-liquid equilibrium curve.

## Kolafa and Nezbeda

The Kolafa and Nezbeda equation of state ^{[2]}
provides us with the Helmholtz energy function: (Eq. 30):

the compressibility factor (Eq. 31)

and the internal energy (Eq. 32)

On the following page is the FORTRAN code for the Kolafa and Nezbeda equation of state.

## Ree

The Ree equation of state ^{[3]} is an extension of the earlier work of Hansen ^{[4]} in the high temperature region.

## Boltachev and Baidakov

Boltachev and Baidakov have paid particular attention to including data from the metastable region ^{[5]}.

## Pieprzyk-Brańka-Maćkowiak and Heyes

The Pieprzyk-Brańka-Maćkowiak and Heyes equation of state ^{[6]}
consists of a parameterisation of the modified Benedict, Webb and Rubin equation of state.

## PeTS

The PeTS (perturbed truncated and shifted) equation of state ^{[7]}.

## 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) - ↑ Jirí Kolafa, Ivo Nezbeda "The Lennard-Jones fluid: an accurate analytic and theoretically-based equation of state", Fluid Phase Equilibria
**100**pp. 1-34 (1994) - ↑ Francis H. Ree "Analytic representation of thermodynamic data for the Lennard‐Jones fluid", Journal of Chemical Physics
**73**pp. 5401-5403 (1980) - ↑ Jean-Pierre Hansen "Phase Transition of the Lennard-Jones System. II. High-Temperature Limit", Physical Review A
**2**pp. 221-230 (1970) - ↑ G. Sh. Boltachev and V. G. Baidakov "Equation of State for Lennard-Jones Fluid", High Temperature
**41**pp. 270-272 (2003) - ↑ 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) - ↑ 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)

**Related reading**

- J. J. Nicolas, K. E. Gubbins, W. B. Streett and D. J. Tildesley "Equation of state for the Lennard-Jones fluid", Molecular Physics
**37**pp. 1429-1454 (1979) - 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) - 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) - Sergey A. Khrapak and Gregor E. Morfill "Accurate freezing and melting equations for the Lennard-Jones system", Journal of Chemical Physics
**134**094108 (2011) - 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)