摘要翻译：
我们发展了一种基于游荡界面概率分布的表面自由能计算方法。通过对NpT采样的简单扩展，我们允许界面区域随机探测可用空间，并通过直方图分析和相应的平均值计算表面自由能。该方法适用于研究连续或间断势的系统，因为它不需要显式计算维里数。将该算法与已知的Lennard-Jones流体和方井流体的表面张力以及珠-弹簧聚合物模型的界面张力结果进行了比较，得到了较好的一致性。我们还计算了在宽链长和密度范围内自由连接的非热壁切线硬球链的界面张力。将结果与三种不同的理论方法：标度粒子理论、Yu和Wu密度泛函理论以及基于后者的解析近似进行了比较。虽然SPT只能得到定性的结果，但最后两种方法与模拟结果吻合得很好。
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英文标题：
《Direct calculation of interfacial tensions from computer simulation:
  Results for freely jointed tangent hard sphere chains》
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作者：
Luis G. MacDowell, Pawel Bryk
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最新提交年份：
2007
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分类信息：

一级分类：Physics        物理学
二级分类：Soft Condensed Matter        软凝聚态物质
分类描述：Membranes, polymers, liquid crystals, glasses, colloids, granular matter
膜，聚合物，液晶，玻璃，胶体，颗粒物质
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一级分类：Physics        物理学
二级分类：Statistical Mechanics        统计力学
分类描述：Phase transitions, thermodynamics, field theory, non-equilibrium phenomena, renormalization group and scaling, integrable models, turbulence
相变，热力学，场论，非平衡现象，重整化群和标度，可积模型，湍流
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英文摘要：
  We develop a methodology for the calculation of surface free energies based on the probability distribution of a wandering interface. Using a simple extension of the NpT sampling, we allow the interface area to randomly probe the available space and evaluate the surface free energy from histogram analysis and the corresponding average. The method is suitable for studying systems with either continuous or discontinuous potentials, as it does not require explicit evaluation of the virial. The proposed algorithm is compared with known results for the surface tension of Lennard--Jones and Square Well fluid, as well as for the interface tension of a bead--spring polymer model and good agreement is found. We also calculate interfacial tensions of freely jointed tangent hard sphere chains on athermal walls for a wide range of chain lengths and densities. The results are compared with three different theoretical approaches, Scaled Particle Theory, the Yu and Wu density functional theory and an analytical approximation based on the latter approach. Whereas SPT only yields qualitative results, the last two approaches are found to yield very good agreement with simulations.
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PDF链接：
https://arxiv.org/pdf/705.123