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An improved first-order mean spherical approximation theory for the square-shoulder fluid
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10.1063/1.4801659
/content/aip/journal/jcp/138/16/10.1063/1.4801659
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/16/10.1063/1.4801659

Figures

Image of FIG. 1.
FIG. 1.

Radial distribution functions of the HCSS fluid with square-shoulder width parameter λ = 1.1 at the reduced temperature T* = k B T/ɛ = 0.5 and for several densities ρ* = ρσ3 = 0.1, 0.2, 0.4, 0.6, and 0.8 as it is specified in the figure. The dashed (black) lines denote the results of the conventional FMSA theory, while the solid (red) lines mark the results of the SEXP/FMSA theory. Symbols correspond to the MC simulations data. Insets show radial distribution functions of the MC simulation for larger distances from the centre.

Image of FIG. 2.
FIG. 2.

Radial distribution functions of the HCSS fluid with square-shoulder width parameter λ = 1.2 at the reduced temperature T* = k B T/ɛ = 0.5 and for several densities ρ* = ρσ3 = 0.1, 0.2, 0.4, 0.6, 0.8, and 0.7639 (η = 0.4) as it is specified in the figure. On the subplots for ρ* = ρσ3 = 0.1, 0.2, 0.4, 0.6, 0.8, the dashed (black) lines denote the results of the conventional FMSA theory, while the solid (red) lines mark the results of the SEXP/FMSA theory. Symbols correspond to the MC simulations data. Insets show radial distribution functions of the MC simulation for larger distances from the centre. The bottom-right subplot for (ρ* = 0.7639 or η = 0.4) compares the radial distribution functions predicted by the FMSA and SEXP/FMSA theories with the results of the optimized random phase approximation (ORPA) and optimized cluster theory (OCT). 4 Thick solid lines of the bottom-right subplot denote the results of the Monte Carlo simulation. ORPA, OCT, and MC results for this subplot are from Ref. 4 .

Image of FIG. 3.
FIG. 3.

Radial distribution functions of the HCSS fluid with square-shoulder width parameter λ = 1.5. The layout and notations are the same as in Fig. 2 .

Image of FIG. 4.
FIG. 4.

Radial distribution functions of the HCSS fluid with square-shoulder width parameter λ = 1.8. The layout and notations are the same as in Fig. 1 .

Image of FIG. 5.
FIG. 5.

Internal energy βE, compressibility factor Z = βP/ρ, and chemical potential βμ of the HCSS fluids with the square-shoulder width parameter λ = 1.1 (left column) and λ = 1.2 (right column) at the reduced temperature T* = 0.5. The dashed (black) lines denote the results of the conventional FMSA theory, while the solid (red) lines mark the results of the SEXP/FMSA theory. Symbols correspond to the MC simulations data and insets show low density regions of the plots.

Image of FIG. 6.
FIG. 6.

Internal energy βE, compressibility factor Z = βP/ρ, and chemical potential βμ of the HCSS fluids with the square-shoulder width parameter λ = 1.5 (left column) and λ = 1.8 (right column) at the reduced temperature T* = 0.5. The dashed (black) lines denote the results of the conventional FMSA theory, while the solid (red) lines mark the results of the SEXP/FMSA theory. Symbols correspond to the MC simulations data. The filled triangles correspond to the MC simulations data of Zhou and Solana. 38 Insets show low density regions of the plots.

Tables

Generic image for table
Table I.

MC simulation data for the values of the radial distribution function at the distances of discontinuities, i.e., r = σ and r = λσ of the HCSS fluid with different values of the width of repulsive square shoulder. Several densities ρσ3 are given in the table and temperature is fixed at T* = 0.5.

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/content/aip/journal/jcp/138/16/10.1063/1.4801659
2013-04-23
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: An improved first-order mean spherical approximation theory for the square-shoulder fluid
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/16/10.1063/1.4801659
10.1063/1.4801659
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