H H Wills Physics Laboratory, University of Bristol, Tyndall Avenue, Bristol BS8 1TL, UK.
J Phys Condens Matter. 2011 Aug 17;23(32):325104. doi: 10.1088/0953-8984/23/32/325104. Epub 2011 Jul 21.
Using fundamental density functional theory we calculate the partial radial distribution functions, g(ij)(r), of a binary non-additive hard sphere mixture using either Percus' test particle approach or inversion of the analytic structure factor obtained via the Ornstein-Zernike route. We find good agreement between the theoretical results and Monte Carlo simulation data for both positive and moderate negative non-additivities. We investigate the asymptotic, [Formula: see text], decay of the g(ij)(r) and show that this agrees with the analytic analysis of the contributions to the partial structure factors in the plane of complex wavevectors. We find the test particle density profiles to be free of unphysical artefacts, contrary to earlier reports.
我们使用基本密度泛函理论，通过 Percus 测试粒子方法或通过奥恩斯坦-泽尔尼克途径获得的分析结构因子的反演，计算二元非加和硬球混合物的部分径向分布函数 g(ij)(r)。我们发现，对于正的和适度负的非加和性，理论结果与蒙特卡罗模拟数据之间有很好的一致性。我们研究了 g(ij)(r)的渐近，[公式：见文本]，衰减，并表明这与对部分结构因子在复波矢平面上的贡献的分析分析一致。我们发现测试粒子密度分布没有不真实的伪影，这与早期的报告相反。
