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Mapping the phase diagram for neon to a quantum Lennard-Jones fluid using Gibbs ensemble simulations
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10.1063/1.4796144
/content/aip/journal/jcp/138/13/10.1063/1.4796144
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/13/10.1063/1.4796144

Figures

Image of FIG. 1.
FIG. 1.

Histograms of the sampled box densities in GEMC. Upper row: T = 1.20ε, lower row: T = 1.25ε; left column: Λ = 0.08, right column: Λ = 0.095. Gray shades correspond to GEMC runs with N = 1024 particles, the full black lines, to N = 2048. The red lines indicate asymmetric Gaussian fits of the N = 2048 results from a maximum likelihood estimator.

Image of FIG. 2.
FIG. 2.

Liquid-gas equilibrium densities of the quantum LJ fluid computed with GEMC for quantum parameters 0.065 ⩽ Λ ⩽ 0.11. The dashed lines are fits according to Eq. (34) and the law of rectilinear diameters (29) .

Image of FIG. 3.
FIG. 3.

Linear regressions of the computed (ρ l − ρ g )1/β as a function of temperature. (Inset) The same, but for the experimental (ρ l − ρ g )1/β from NIST 32 after scaling with the best fitting σ and ε, see text.

Image of FIG. 4.
FIG. 4.

Top row: fit parameters from critical scaling Eq. (34) ; lower row: fit parameters from the law of rectilinear diameters Eq. (29) .

Image of FIG. 5.
FIG. 5.

Comparison of published equilibrium densities with the present work. Line: experimental data from NIST; 32 squares: best fit of the present work; discs: Gibbs ensemble data from Ref. 18 ; diamonds: thermodynamic integration data from Ref. 19 .

Image of FIG. 6.
FIG. 6.

Comparison of published results with the present work in reduced units. (Top) Focus on gas densities; bottom: liquid densities. The NIST data were scaled in terms of the best fitting σ and ε determined in the present work. NIST data: Ref. 32 ; filled circles: Ref. 18 ; diamonds: Ref. 19 .

Tables

Generic image for table
Table I.

Parameters for the Gaussian fit of the LJ potential according to Eq. (26) .

Generic image for table
Table II.

Fit parameters a Λ and b Λ from critical scaling Eq. (34) , A Λ and ρ c from the law of rectilinear diameters Eq. (29) and T c = −b Λ/a Λ.

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/content/aip/journal/jcp/138/13/10.1063/1.4796144
2013-04-01
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Mapping the phase diagram for neon to a quantum Lennard-Jones fluid using Gibbs ensemble simulations
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/13/10.1063/1.4796144
10.1063/1.4796144
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