Accurate “Effective” Intermolecular Pair Potentials in Gaseous Argon

Copeland, David A.; Kestner, Neil R.

doi:10.1063/1.1670037

Cited by 48 publications

(10 citation statements)

References 38 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…However, the n 2 terms involving more than one f123 plate may also be important. Since the experimental curves should have the same zerodensity intercept as our results, this suggests that the results of Mikolaj and Pings are numerically too large, in accord with similar observations of Copeland and Kestner [13]. We also tentatively conclude from figure 5 that the experimental results show too large a rate of increase of Umin* with density.…”

Section: Introductionsupporting

confidence: 89%

See 1 more Smart Citation

Effective pair potentials in fluids in the presence of three-body forces. II

1971

View full text Add to dashboard Cite

Earlier calculations are extended to the second order in density thus providing the n0n-additive contributions to the fourth virial coefficient in the presence of a weak three-body force given by the triple-dipole dispersion potential of Axilrod and Teller. We compare the Percus-Yevick approximations of Rushbrooke and Silbert and of Rowlinson at the level of the fourth virial coefficient and find that the former is more accurate. We also compare our calculations of the effective pair potential of liquid argon with the results of Mikolaj and Pings obtained from X-ray diffraction measurements.

show abstract

Section: Introductionsupporting

confidence: 89%

“…The integrations in (3.10)and(3.11) were performed by means Of four sixteen-in (R/a). Finally,(3)(4)(5)(6)(7)(8)(9)(10)(11)(12)(13)(14)(15) to(3.18) …”

mentioning

confidence: 99%

Effective pair potentials in fluids in the presence of three-body forces. II

1971

View full text Add to dashboard Cite

show abstract

“…u (2) and P ex (2) are the contributions from the Aziz potential. All values are in LJ units, and are inclusive of a long-range correction.…”

Section: B Effective Pair Potentials From the Simulationmentioning

confidence: 99%

“…Note that such terms are defined as an average over the radial distribution functions and are therefore state dependent. In the limit of r→ϱ, the AT form may be used to show that DDD (r; ,T) can be written as an explicit function of the distance and density: 2,4,30 lim r→ϱ DDD ͑ r; ,T ͒ϭ f ͑ r; ͒ϭ 8 9 C 9 r Ϫ6 . ͑14͒…”

Section: A Nonuniqueness Of the Effective Pair Potentialmentioning

confidence: 99%

Three-body dispersion contributions to the thermodynamic properties and effective pair interactions in liquid argon

Hoef

Madden

1999

The Journal of Chemical Physics

View full text Add to dashboard Cite

The contributions of three-body triple dipole and dipole-dipole-quadrupole dispersion interactions to the thermodynamic properties of liquid argon are examined, using a recently introduced simulation scheme which contains an explicit, quantum mechanical representation of the underlying electronic structure [Mol. Phys. 94, 417 (1998)]. The experimental pressure and energy at a series of liquid densities are shown to be quite accurately reproduced by a combination of the best available pair potential (Aziz) plus these three-body terms. The extent to which these many-body effects can be encompassed by an effective pair potential is then discussed. The nonuniqueness of such an effective potential is reiterated. It is shown that in the dense liquid, the three-body contribution to the effective pair potential (φ(r)) varies approximately linearly with density and is almost temperature independent. It is shown how the addition of φ(r) to the Aziz pair potential moves the latter toward the widely used Lennard-Jones (12-6) potential.

show abstract

“…The other three-body contributions mentioned above, which can be modelled by the expressions of Bell 15 , are known to have a small influence although it is not clear whether the agreement with the experiment could be improved when these are taken into account. At high densities, beside dispersion terms, three-body overlap contributions such as exchange effects may come into play [16][17][18][19] .…”

mentioning

confidence: 99%

Effects of three-body interactions on the structure and thermodynamics of liquid krypton

Jakse¹,

Bomont²,

Bretonnet³

2002

The Journal of Chemical Physics

View full text Add to dashboard Cite

Large-scale molecular dynamics simulations are performed to predict the structural and thermodynamic properties of liquid krypton using a potential energy function based on the two-body potential of Aziz and Slaman plus the triple-dipole AxilrodTeller (AT) potential. By varying the strength of the AT potential we study the influence of three-body contribution beyond the triple-dipole dispersion. It is seen that the AT potential gives an overall good description of liquid Kr, though other contributions such as higher order three-body dispersion and exchange terms cannot be ignored.The knowledge of interactions in noble gases remains a fundamental question that is not completely solved. Despite the simplicity of their closed-shell electronic structure, it is wellknown that a simple pair potential, though giving the essential features of the structural and thermodynamic properties, is not sufficient for a quantitative description, and many-body effects have to be taken into account 1 . Significant advances have been made when it has been demonstrated 2,3 that the static structure factor S(k) at small wave-number, k, is directly related to the long range part of the effective potential between pairs of atoms. It was therefore recognized that precise measurements of S(k) could provide a direct observation of the details of the interactions. During the past few years, high precision experiments 4-8 , performed in the range 0.5 < k < 4 nm −1 using small angle neutron scattering facilities, have 1

show abstract

Accurate “Effective” Intermolecular Pair Potentials in Gaseous Argon

Cited by 48 publications

References 38 publications

Effective pair potentials in fluids in the presence of three-body forces. II

Effective pair potentials in fluids in the presence of three-body forces. II

Three-body dispersion contributions to the thermodynamic properties and effective pair interactions in liquid argon

Effects of three-body interactions on the structure and thermodynamics of liquid krypton

Contact Info

Product

Resources

About