Equation of State for a Lennard-Jones Fluid

So,; Toxvaerd, ren; Praestgaard, Eigel

doi:10.1063/1.1674336

Cited by 23 publications

(6 citation statements)

References 13 publications

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“…In contrast, as the MCA provides poor results for the second-order term, it is not expected that it will work better for the third- and higher-order terms. As a matter of fact, Praestgaard and Toxvaerd resummed the perturbation expansion in the MCA approximation and reported expressions for the resulting free energy and pressure. Their results reveal that the resummed expansion considerably underestimates the contribution of the terms beyond the first-order one.…”

Section: Resultsmentioning

confidence: 99%

The First Three Coefficients in the High Temperature Series Expansion of Free Energy for Simple Potential Models with Hard-Sphere Cores and Continuous Tails

Zhou

Solana

2013

J. Phys. Chem. B

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The first three coefficients of the high temperature series expansion (HTSE) of the Helmholtz free energy for a number of simple potential models with hard-sphere cores plus continuous tails are obtained for the first time from Monte Carlo simulations. The potential models considered include Square-well, Sutherland, attractive Yukawa, and triangle-well with different potential ranges, as well as a model potential qualitatively resembling the depletion potential in colloidal dispersions. The simulation data are used to evaluate performance of a recent coupling parameter series expansion (CPSE) in calculating for these coefficients, and a traditional macroscopic compressibility approximation (MCA) for the second-order coefficient only. A comprehensive comparison based on these coefficients from the two theoretical approaches and simulations enables one to conclude that (i) unlike one common experience that the widely used MCA usually underestimates the second-order coefficient, the MCA can both overestimate and underestimate the second-order coefficient, and worsens as the range of the potential decreases; and (ii) in contrast, the CPSE not only reproduce the trends in the density dependence of the perturbation coefficients, even the third one, observed in the simulations, but also the agreement is quantitative in most cases, and this clearly highlights the potential of the CPSE in providing accurate estimations for the higher-order coefficients, thus giving rise to an accurate higher-order HTSE.

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Section: Resultsmentioning

confidence: 99%

The First Three Coefficients in the High Temperature Series Expansion of Free Energy for Simple Potential Models with Hard-Sphere Cores and Continuous Tails

Zhou

Solana

2013

J. Phys. Chem. B

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“…Finally, the influence of the high order terms in the perturbation series, and even the effect of the second order term, can be neglected in most the one-phase region of the LJ fluid because the perturbation series is rapidly convergent [1,2] and the contributions of the remainder of the terms in the series are found to be negligible [47]. However, these terms are of greater importance in the region near the critical point of the fluid because the slow convergence of the perturbation series in this region [2].…”

Section: Results For the Lj Fluidmentioning

confidence: 99%

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

Betancourt-Cárdenas

Galicia‐Luna

Sandler

2008

Fluid Phase Equilibria

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“…This approximation can be made even more simple by neglecting the density dependence of g 0 (R) in the the integral in the second order term. Praestgaard and Toxvaerd [12] extended the compressibility approximation to obtain an estimate for the higher order terms.…”

Section: John Adair Barker (1925-95)mentioning

confidence: 99%

Gone but not forgotten

Henderson¹

2015

Condens. Matter Phys.

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In this reminiscence I discuss the influence of Henry Eyring and John Barker upon my life and work. Others, especially my family, have been of even greater personal influence. However, these two great and grand men were of tremendous scientific influence. Of course, others who came before Eyring and Barker, especially Boltzmann and van der Waals and later Onsager and Eyring's contemporary, Kirkwood, have been influential, but only indirectly as I never met them. Eyring and Barker are not the only scientists who have inspired me. Many who influenced me have contributed articles to this special issue or have worked with me. I single out Eyring and Barker because I met them early in my career and because they have passed away and are now present only in spirit. They are gone but should not be forgotten; I take this occasion to remind the readers about these two outstanding scientists and fine men and offer this reminiscence as thanks to them.

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Equation of State for a Lennard-Jones Fluid

Cited by 23 publications

References 13 publications

The First Three Coefficients in the High Temperature Series Expansion of Free Energy for Simple Potential Models with Hard-Sphere Cores and Continuous Tails

The First Three Coefficients in the High Temperature Series Expansion of Free Energy for Simple Potential Models with Hard-Sphere Cores and Continuous Tails

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

Gone but not forgotten

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