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Intermolecular interactions and the thermodynamic properties of supercritical fluids
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10.1063/1.4803855
/content/aip/journal/jcp/138/19/10.1063/1.4803855
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/19/10.1063/1.4803855

Figures

Image of FIG. 1.
FIG. 1.

ΔU as a function of (a) density at different temperatures corresponding to = 1.17 (black ■), 1.4 (blue ▲), 1.6 (pink ▼), 1.8 (green ◆), and 2.0 (dark blue ◂); and (b) temperature at different densities corresponding to = 0.1 (black ■), 0.2 (red ●), 0.25 (blue ▲), 0.3 (pink ▼), 0.35 (green ◆), and 0.4 (dark blue ◂). The solid lines are for guidance only.

Image of FIG. 2.
FIG. 2.

(a) p for a LJ fluid and (b) Δp as a function of density at different constant temperatures corresponding to = 1.17 (black ■), 1.25 (red ●), 1.4 (blue ▲), 1.6 (pink ▼), 1.8 (green ◆), and 2.0 (dark blue ◂). The solid lines are for guidance only.

Image of FIG. 3.
FIG. 3.

Δp as a function of temperature at different constant densities corresponding to = 0.1 (black ■), 0.2 (red ●), 0.25 (blue ▲), 0.3 (pink ▼), 0.35 (green ◆), and 0.4 (dark blue ◂). The solid lines are for guidance only.

Image of FIG. 4.
FIG. 4.

(a) Δ and (b) Δ as a function of density at different constant temperatures corresponding to = 1.17 (black ■), 1.25 (red ●), 1.4 (blue ▲), 1.6 (pink ▼), 1.8 (green ◆), and 2.0 (dark blue ◂). The solid lines are for guidance only.

Image of FIG. 5.
FIG. 5.

as a function of temperature at different constant densities for the LJ (symbols) and WCA (solid lines) potentials. Results are shown for = 0.1 (black ■), 0.2 (red ●), 0.25 (blue ▲), 0.3 (pink ▼), 0.35 (green ◆), and 0.4 (dark blue ◂). The solid lines are for guidance only.

Image of FIG. 6.
FIG. 6.

Δ as a function of density at different constant temperatures corresponding to = 1.17 (black ■), 1.25 (red ●), 1.4 (blue ▲), 1.6 (pink ▼), 1.8 (green ◆), and 2.0 (dark blue ◂). The solid lines are for guidance only.

Image of FIG. 7.
FIG. 7.

(a) Comparison of LJ C values obtained in this work as a function of density at different constant temperatures of T = 1.3 (black ■), 1.4 (blue ●), 1.6 (green ▲), and 1.8 (purple ◆) with MC results reported by Freasier (identified by the corresponding open symbols); and (b) ΔC as a function of density at different constant temperatures corresponding to = 1.17 (black ■), 1.25 (red ●), 1.4 (blue ▲), 1.6 (pink ▼), 1.8 (green ◆), and 2.0 (dark blue ◂). The solid and dashed lines are for guidance only.

Image of FIG. 8.
FIG. 8.

(a) C for the LJ potential and (b) ΔC as a function of density at different constant temperatures corresponding to = 1.17 (black ■), 1.25 (red ●), 1.4 (blue ▲), 1.6 (pink ▼), 1.8 (green ◆), and 2.0 (dark blue ◂). The solid lines are for guidance only.

Image of FIG. 9.
FIG. 9.

(a) for the LJ potential and (b) Δ as a function of density at different constant temperatures corresponding to = 1.17 (black ■), 1.25 (red ●), 1.4 (blue ▲), 1.6 (pink ▼), 1.8 (green ◆), and 2.0 (dark blue ◂). The solid lines are for guidance only.

Image of FIG. 10.
FIG. 10.

Comparison of the Joule-Thomson inversion curve reported in this work (blue ■) with data reported from MC (red ●, Ref. ) and MD (green ▼, Ref. and black ▲, Ref. ) simulations.

Image of FIG. 11.
FIG. 11.

(a) for the LJ potential and (b) Δ as a function of density at different constant temperatures corresponding to = 1.17 (black ■), 1.25 (red ●), 1.4 (blue ▲), 1.6 (pink ▼), 1.8 (green ◆), and 2.0 (dark blue ◂). The solid lines are for guidance only.

Image of FIG. 12.
FIG. 12.

Temperature-density behavior of the supercritical maxima (open symbols) and minima (closed symbols) of (◊,◆), (Δ, ▲), and (□) for a Lennard-Jones fluid compared with its vapor-liquid coexistence curve (, Ref. ). The red lines linking the maxima and minima heat capacity data were obtained by fitting the data using the phase coexistence power relationship (Eq. (8) ) with an exponent of = 0.32. The vapor-liquid critical point (● CP, T = 1.312, = 0.316, and = 0.128, Ref. ) and temperature extremes (red ● TE) for both (T = 1.667, = 0.382, and p = 0.384) and (T = 2.905, = 0.539, and p = 2.550) are identified.

Tables

Generic image for table
Table I.

Thermodynamic properties expressed in terms of phase-space functions.

Generic image for table
Table II.

Absolute average values of various ratios of heat capacities () for the LJ and WCA potentials at different temperatures and 0.1 ≤ ≤ 0.7.

Generic image for table
Table III.

Coordinates of the partial Joule-Thomson inversion curve for the Lennard-Jones fluid.

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/content/aip/journal/jcp/138/19/10.1063/1.4803855
2013-05-16
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Intermolecular interactions and the thermodynamic properties of supercritical fluids
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/19/10.1063/1.4803855
10.1063/1.4803855
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