Assuming a one-parameter model for the two-particle distribution function of a surface, one can choose a value of the "width parameter" to yield a correct surface tension. In order to then identify the width of the surface layer with the value of the width parameter, as is often done, one can check the validity of the model by verifying that other properties (e.g., surface energy) are correctly calculated, or, as proposed herein, by demonstrating that different formulas for the surface tension give identical results. A new formula is derived, and the relation between the different formulas discussed. Calculations are performed for the Ar system. For the model used, no choice of the parameter can yield identical results for both ways of calculating surface tension. This points to problems in the interpretation of the width parameter. Misleading results may be obtained if one- and two-particle distributions not related by the Born-Green-Yvon equation are used together.
Goodisman, Jerry, "Determination of Surface Thickness Assuming a Linear-Density Profile" (1979). Chemistry Faculty Scholarship. 9.
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