The surface excess of the entropy at the liquid-vapour interface of argon and water are calculated in a broad temperature range in three different ways involving the computer simulation determination of the surface tension. The three methods include (i) the calculation of the analytical derivative of a suitably chosen function fitted to the surface tension vs. temperature data, (ii) calculation of the numerical derivative of these data, and (iii) direct determination of the surface entropy through the surface excess of the energy. Our results show that this latter method provides inaccurate results with large error bars, and the calculation of the surface entropy this way with reasonable accuracy would require unfeasibly long simulations. On the other hand, the use of the numerical and the analytical derivatives leads to compatible results that can be obtained in a computationally feasible way in both cases. Thus, the present results suggest that the surface entropy, determined as the derivative of the surface tension vs. temperature data, can be used to calculate the surface excess of the energy in a computationally efficient way.

在较宽的温度范围内，以三种不同的方式（包括计算机模拟确定表面张力的方式），计算了氩气和水的液-气界面处熵的表面过量。这三种方法包括：（i）安装到表面张力与温度数据适当选择的功能，（ⅱ）这些数据的数值衍生物的计算，以及（iii）直接测定表面熵的分析导数的计算通过表面多余的能量。我们的结果表明，后一种方法提供的误差条较大，结果不准确，以这种方式以合理的精度计算表面熵将需要进行不可行的长时间模拟。另一方面，数值和解析导数的使用可产生兼容的结果，在两种情况下都可以以计算上可行的方式获得。因此，目前的结果表明，表面熵（由表面张力与温度数据的导数确定）可用于以计算有效的方式来计算能量的表面过量。