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Home  //  News  //  Extension of the test-are methodology for calculating the interfacial tension in the gran canonical ensemble

gamma-pore We have extended the test-area methodology, valid initially for calculating the interfacial tension in the NVT or canonical ensemble, to the grand canonical ensemble. In the figure (Fig. 2 of the manuscript published in Journal of Chemical Physics) we show the solid-fluid interfacial tension of LJ molecules adsorbed on slitlike pores of (a) different pore widths H* and dispersive energy ratio εsf/εff = 2.0 and (b) pore width H* = 8 and different dispersive energy ratios εsf/εff obtained from the TA method in the grand canonical ensemble (blue circles), from the TA method in the canonical ensemble (red squares), and from the Irving-Kirkwood procedure in the grand canonical ensemble (green triangles). The blue dashed line is a guide to the eye.

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