Equation of state for the Lennard-Jones truncated and shifted fluid with a cut-off radius of 2.5 σ based on perturbation theory and its applications to interfacial thermodynamics

An equation of state is presented for describing thermodynamic properties of the Lennard-Jones truncated and shifted (LJTS) potential with a cut-off radius of 2.5 σ. It is developed using perturbation theory with a hard-sphere reference term and labelled with the acronym PeTS (perturbed truncated and shifted). The PeTS equation of state describes the properties of the bulk liquid and vapour and the corresponding equilibrium of the LJTS fluid well. Furthermore, it is developed so that it can be used safely in the entiremetastable and unstable region, which is an advantage compared to existing LJTS equations of state. This makes the PeTS equation of state an interesting candidate for studies of interfacial properties. The PeTS equation of state is applied here in two theories of interfaces, namely density gradient theory (DGT) and density functional theory (DFT). The influence parameter of DGT as well as the interaction averaging diameter of DFT are fitted to data of the surface tension of the LJTS fluid obtained from molecular simulation. The results from both theories agree very well with those from the molecular simulations.

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Monte carlo and perturbation theory studies of the equation of state of the two-dimensional Lennard-Jones fluid

Molecular Physics ◽

10.1080/00268977700101741 ◽

1977 ◽

Vol 34 (2) ◽

pp. 301-315 ◽

Cited By ~ 136

Author(s):

Douglas Henderson

Keyword(s):

Monte Carlo ◽

Perturbation Theory ◽

Equation Of State ◽

Two Dimensional ◽

Lennard Jones

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Equation of state for the Lennard–Jones fluid based on the perturbation theory

Fluid Phase Equilibria ◽

10.1016/j.fluid.2007.11.015 ◽

2008 ◽

Vol 264 (1-2) ◽

pp. 174-183 ◽

Cited By ~ 17

Author(s):

F.F. Betancourt-Cárdenas ◽

L.A. Galicia-Luna ◽

S.I. Sandler

Keyword(s):

Perturbation Theory ◽

Equation Of State ◽

Lennard Jones

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A Closed-Form Equation of State for Lennard-Jones Molecules Based on Perturbation Theory

The Journal of Physical Chemistry ◽

10.1021/j100033a044 ◽

1995 ◽

Vol 99 (33) ◽

pp. 12655-12660 ◽

Cited By ~ 13

Author(s):

Costas P. Bokis ◽

Marc D. Donohue

Keyword(s):

Perturbation Theory ◽

Equation Of State ◽

Closed Form ◽

Form Equation ◽

Lennard Jones

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Equation of state of a Lennard-Jones 12-6 pairwise additive fluid

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc19800977 ◽

1980 ◽

Vol 45 (4) ◽

pp. 977-983 ◽

Cited By ~ 9

Author(s):

Jan Sýs ◽

Anatol Malijevský

Keyword(s):

Equation Of State ◽

Empirical Equation ◽

The State ◽

Critical Properties ◽

Lennard Jones ◽

State Behaviour ◽

Compressibility Factors

An empirical equation of state was proposed, which is based on pseudoexperimental data on the state behaviour. The equation can be used at reduced temperatures from the range 0.7-100.0 and reduced densities up to 2. Calculated compressibility factors and critical properties agree well with available literature data.

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A general iterative time-independent perturbation theory

Canadian Journal of Physics ◽

10.1139/p85-189 ◽

1985 ◽

Vol 63 (9) ◽

pp. 1157-1161 ◽

Cited By ~ 2

Author(s):

F. Castaño ◽

L. Laín ◽

M. N. Sanchez ◽

A. Torre

Keyword(s):

Perturbation Theory ◽

Power Series ◽

Iterative Method ◽

Perturbation Methods ◽

Lennard Jones ◽

Insight Into ◽

Considerable Insight

An iterative method for time-independent perturbation theory is presented. Lennard-Jones–Brillouin–Wigner (LBW) and Rayleigh–Schrödinger (RS) power series are shown to be particular cases of the iteration and the combined expansion–iteration. Improvements in convergence of the power series are suggested and analyzed.The iterative method gives considerable insight into the nature and relative convergence of the currently used time-independent perturbation methods.

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