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Extension of the Test-Area methodology for calculating solid-fluid interfacial tensions in cylindrical geometry
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10.1063/1.4795836
/content/aip/journal/jcp/138/13/10.1063/1.4795836
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/13/10.1063/1.4795836

Figures

Image of FIG. 1.
FIG. 1.

Density profiles of LJ molecules adsorbed on cylindrical pores with pore radius (a) R* = 7.5 and (b) R* = 5.0 at T* = 2.0 obtained from MC NVT simulations. The curves correspond to total densities inside the cylindrical pore of ρ* = 0.1886 (continuous line), 0.2829 (dotted line), 0.3215 (dashed line), 0.3773 (dotted-dashed line), and 0.6431 (dotted-dotted-dashed line).

Image of FIG. 2.
FIG. 2.

Interfacial tension for the SF interface in a system of N = 500 LJ molecules adsorbed on a cylindrical pore of radius R* = 7.5 as obtained from surface area perturbations in MC NVT simulations with fluid-fluid interaction cutoff distance at . The reduced temperature is T* = 2.0 and density inside the cylindrical pore is (a) ρ* = 0.1886, (b) ρ* = 0.2829, (c) ρ* = 0.3215, and (d) ρ* = 0.3773. Data are shown for different values of the relative surface area of the perturbation. The circles correspond to the results obtained from perturbations with ξ > 0 (increasing-area, γ+*), the squares to the data for perturbations with ξ < 0 (decreasing-area, γ*), and the diamonds to the data from combined increasing/decreasing surface area (central difference scheme given by Eq. (11) , γ*). The error bars are larger than the vertical scale of figure and are not shown for clarity.

Image of FIG. 3.
FIG. 3.

Interfacial tension for the SF interface in a system of N = 500 LJ molecules adsorbed on a cylindrical pore of radius R* = 7.5 as obtained from surface area perturbations in MC NVT simulations with fluid-fluid interaction cutoff distance at . The reduced temperature is T* = 2.0 and density inside the cylindrical pore is (a) ρ* = 0.1886, (b) ρ* = 0.2829, (c) ρ* = 0.3215, and (d) ρ* = 0.3773. The meaning of data is the same as in Fig. 2 .

Image of FIG. 4.
FIG. 4.

Interfacial tension for the SF interface in a system of N = 500 LJ molecules adsorbed on a cylindrical pore of radius R* = 5.0 as obtained from surface area perturbations in MC NVT simulations at reduced temperature T* = 2.0 and different densities and fluid-fluid interaction cutoff distances: (a) ρ* = 0.3778 and , (b) ρ* = 0.3778 and , (c) ρ* = 0.6366 and , and (d) ρ* = 0.6366 and . The meaning of data is the same as in Fig. 2 .

Tables

Generic image for table
Table I.

Interfacial tension for the SF interface in systems of LJ molecules with fluid-fluid cutoff distance of (a) and (b) adsorbed on cylindrical pores with two different radii as obtained by a linear extrapolation to |ξ| → 0 of the values obtained from increasing-area (γ+*) and decreasing-area (γ*) perturbations, and a combined increasing-decreasing (γ*) perturbation given by Eq. (11) in MC NVT simulations at reduced temperature T* = 2.0, and different reduced densities and system sizes.

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/content/aip/journal/jcp/138/13/10.1063/1.4795836
2013-04-01
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Extension of the Test-Area methodology for calculating solid-fluid interfacial tensions in cylindrical geometry
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/13/10.1063/1.4795836
10.1063/1.4795836
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