The Lennard-Jones equation of state revisited

Johnson, J. Karl; Zollweg, John A.; Gubbins, Keith E.

doi:10.1080/00268979300100411

Cited by 1,302 publications

(1,137 citation statements)

References 41 publications

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“…That is, there is a smaller penalty for transitioning between integer layer numbers as the pore size is increased. Also plotted in Figure 4b is the free energy of the bulk region of the GCMD simulation at ρ = 0.85, as calculated using the Johnson equation 50 . We see that, over the entire range, A/N k B T of the nanoconfined region is lower than the bulk phase it is in contact with.…”

Section: B Non-ideal Configurationsmentioning

confidence: 99%

Confined fluid and the fluid-solid transition: Evidence from absolute free energy calculations

et al. 2012

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The debate on whether an organic fluid nanoconfined by mica sheets will undergo a fluid-tosolid transition as the fluid film thickness is reduced below a critical value has lasted over two decades. Extensive experimental and simulation investigations have thus far left this question only partially addressed. In this work we adapt and apply absolute free energy calculations to analyze the phase behavior of a simple model for nanoconfined fluids, consisting of spherical Lennard-Jones (LJ) molecules confined between LJ solid walls, which we use in combination with grand canonical molecular dynamics simulations. Absolute Helmholtz free energy calculations of the simulated nanoconfined systems directly support the existence of order-disorder phase transition as a function of decreasing wall separation, providing results in close agreement with previous experiments and detailed atomistic simulations.

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Section: B Non-ideal Configurationsmentioning

confidence: 99%

Confined fluid and the fluid-solid transition: Evidence from absolute free energy calculations

et al. 2012

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“…CHE9528915. [18]. Also shown with a solid line is the prediction of the simple van der Waals mean field theory from Eq.…”

Section: Discussionmentioning

confidence: 99%

“…1 we give the calculated effective α(ρ) from the equation of state of Johnson et al [18], together with the value a of the van der Waals constant in Eq. (4) for a number of different isotherms.…”

Section: Constant Fields and Chemical Potential Changesmentioning

confidence: 99%

“…(This also depends on the temperature, but we are interested in density variations along particular isotherms, so we will not indicate the temperature dependence explicitly.) We determine µ(ρ) from the accurate 33-parameter equation of state [18] given by Johnson, et al. This provides a very good global description of the stable liquid and vapor phases in the (cutoff and shifted) LJ fluid used in the simulations of HC and provides a smooth interpolation in between by using analytic fitting functions.…”

Section: Constant Fields and Chemical Potential Changesmentioning

confidence: 99%

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On the Mean Field Treatment of Attractive Interactions in Nonuniform Simple Fluids

Katsov

Weeks

2001

J. Phys. Chem. B

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We study thermodynamic and structural properties of a LennardJones liquid at a state very close to the triple point as the radius of a hard sphere solute is varied. Oscillatory profiles arise for small, molecular sized radii while for large radii smooth interfaces with a "drying layer" of low vapor density near the solute are seen. We develop a quantitative theory for this process using a new mean field treatment where the effects of attractive interactions are described in terms of a self-consistently chosen effective single particle field. We modify the usual simple molecular field approximation for the effective field in a very natural way so that exact results (consistent with a given accurate equation of state for the uniform fluid) arise in the "hydrostatic limit" of very slowly varying interfaces. Very good agreement with the results of computer simulations for a wide range of solute radii are found.

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“…Periodic boundary conditions were applied at the boundaries in the x-direction, and the cut-off radius was 5 times the collision diameter (which is half the dimension in that direction). The equation of state of Johnson et al (Johnson et al, 1993) was used to relate pressure to the chemical potential, which was the input in GCMC simulation.…”

Section: Monte Carlo Simulationmentioning

confidence: 99%

A molecular simulation study of adsorption and desorption in closed end slit pores: Is there a hysteresis loop?

Fan

Zeng

et al. 2015

Chemical Engineering Science

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This paper reports detailed simulations of adsorption and desorption of argon in closed end slit pores with the aim of investigating the existence of hysteresis. The classical thermodynamic approach implies that there should be no hysteresis in a closed end pore because it assumes that the condensed phase is identical to a uniform bulk liquid and that the interface between the gas-like region and the dense adsorbate region is the same when the pore fills as when it empties. Our simulations show that hysteresis is possible and we support this assertion with evidence from a critical analysis of the classical equation. Our extensive results show that hysteresis can occur in closed end pores because of the continuous structuring of the adsorbed phase induced by the combined effects of the solid-fluid interaction and the fluid-fluid interaction.

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The Lennard-Jones equation of state revisited

Cited by 1,302 publications

References 41 publications

Confined fluid and the fluid-solid transition: Evidence from absolute free energy calculations

Confined fluid and the fluid-solid transition: Evidence from absolute free energy calculations

On the Mean Field Treatment of Attractive Interactions in Nonuniform Simple Fluids

A molecular simulation study of adsorption and desorption in closed end slit pores: Is there a hysteresis loop?

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