Argon

Argon (Ar) has long been a popular choice for computer simulations of simple liquids. Some of the first computer simulations of liquid argon were those of Wood and Parker in 1957 ^[1] and of Rahman in 1964 ^[2]. Sadus and Prausnitz have shown that three-body repulsion makes a significant contribution to three-body interactions in the liquid phase ^[3] (for use of the Axilrod-Teller interaction see ^[4] ^[5]). However, the generic Lennard-Jones model has been frequently used due to its simplicity; some parameters are quoted in the next section. A specific interatomic potential for Ar has been proposed by Aziz ^[6].

Thermophysical properties (experimental)

Property ^[7]	Temperature	Pressure
Triple point	83.8058 K	69 kPa
Critical point	150.87 K	4.898 MPa
Melting point	83.80 K
Boiling point	87.30 K

Lennard-Jones parameters

The Lennard-Jones model for argon (Rowley, Nicholson and Parsonage parameters).

A selection of parameters for the Lennard-Jones model for liquid argon are listed in the following table:

Authors	$\epsilon /k_{B}$ (K)	$\sigma$ (nm)	Reference (year)
Rahman	120	0.34	^[2] (1964)
Barker, Fisher and Watts	142.095	0.33605	^[8] (1971)
Rowley, Nicholson and Parsonage	119.8	0.3405	^[9] (1975)
White	125.7	0.3345	^[10] parameter set #4 (1999)

Buckingham potential

The Buckingham potential for argon is given by (Eq. 27 ^[11]):

E(r)=1.69\times 10^{-8}e^{-r/0.273}-102\times 10^{-12}r^{-6}

where $E$ is in ergs ( 10⁻⁷ J) and $r$ in Å.

BBMS potential

The Bobetic-Barker-Maitland-Smith potential ^[12] ^[13].

Dymond-Alder pair potential

^[14]

Radial distribution function

Radial distribution function ^[15]

Nucleation

^[16]

Quantum simulations

^[17]

Virial equation of state

Virial equation of state ^[18]

References

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[1] W. W. Wood and F. R. Parker "Monte Carlo Equation of State of Molecules Interacting with the Lennard‐Jones Potential. I. A Supercritical Isotherm at about Twice the Critical Temperature", Journal of Chemical Physics 27 pp. 720- (1957)

[Rahman-2] 2.0 ^2.1 A. Rahman "Correlations in the Motion of Atoms in Liquid Argon", Physical Review 136 pp. A405–A411 (1964)

[3] Richard J. Sadus and J. M. Prausnitz "Three-body interactions in fluids from molecular simulation: Vapor–liquid phase coexistence of argon", Journal of Chemical Physics 104 pp. 4784-4787 (1996)

[4] Phil Attard "Pair-hypernetted-chain closure for three-body potentials: Results for argon with the Axilrod-Teller triple-dipole potential", Physical Review A 45 pp. 3659-3669 (1992)

[5] J. A. Anta, E. Lomba and M. Lombardero "Influence of three-body forces on the gas-liquid coexistence of simple fluids: The phase equilibrium of argon", Physical Review E 55 pp. 2707-2712 (1997)

[6] Ronald A. Aziz "A highly accurate interatomic potential for argon", Journal of Chemical Physics 99 p. 4518 (1993)

[7] Physical properties of Argon on webelements

[8] J. A. Barker, R. A. Fisher and R. O. Watts "Liquid argon: Monte carlo and molecular dynamics calculations", Molecular Physics 21 pp. 657-673 (1971)

[9] L. A. Rowley, D. Nicholson and N. G. Parsonage "Monte Carlo grand canonical ensemble calculation in a gas-liquid transition region for 12-6 Argon", Journal of Computational Physics 17 pp. 401-414 (1975)

[10] John A. White "Lennard-Jones as a model for argon and test of extended renormalization group calculations", Journal of Chemical Physics 111 pp. 9352-9356 (1999)

[11] R. A. Buckingham "The Classical Equation of State of Gaseous Helium, Neon and Argon", Proceedings of the Royal Society of London. Series A, Mathematical and Physical Sciences 168 pp. 264-283 (1938)

[12] M. V. Bobetic and J. A. Barker "Lattice Dynamics with Three-Body Forces: Argon", Physical Review B 2 4169-4175 (1970)

[13] G. C. Maitland and E. B. Smith "The intermolecular pair potential of argon", Molecular Physics 22 pp. 861-868 (1971)

[14] J. H. Dymond and B. J. Alder "Pair Potential for Argon", Journal of Chemical Physics 51 pp. 309-320 (1969)

[15] J. L. Yarnell, M. J. Katz, R. G. Wenzel and S. H. Koenig "Structure Factor and Radial Distribution Function for Liquid Argon at 85°K", Physical Review A 7 pp. 2130-2144 (1973)

[16] Matthew J. McGrath, Julius N. Ghogomu, Narcisse T. Tsona, J. Ilja Siepmann, Bin Chen, Ismo Napari1, and Hanna Vehkamäki "Vapor-liquid nucleation of argon: Exploration of various intermolecular potentials", Journal of Chemical Physics 133 084106 (2010)

[17] J. R. Melrose and K. Singer "An investigation of supercooled Lennard-Jones argon by quantum mechanical and classical Monte Carlo simulation", Molecular Physics 66 1203-1214 (1989)

[18] Benjamin Jäger, Robert Hellmann, Eckard Bich, and Eckhard Vogel "Ab initio virial equation of state for argon using a new nonadditive three-body potential", Journal of Chemical Physics 135 084308 (2011)

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Argon

Contents

Thermophysical properties (experimental)

Lennard-Jones parameters

Buckingham potential

BBMS potential

Dymond-Alder pair potential

Radial distribution function

Nucleation

Quantum simulations

Virial equation of state

References

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Argon

Thermophysical properties (experimental)

Lennard-Jones parameters

Buckingham potential

BBMS potential

Dymond-Alder pair potential

Radial distribution function

Nucleation

Quantum simulations

Virial equation of state

References

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