Yasutomi M
Department of Physics and Earth Sciences, College of Science, University of the Ryukyus, Nishihara-Cho, Okinawa 903-0213, Japan.
J Phys Condens Matter. 2006 Aug 16;18(32):7569-77. doi: 10.1088/0953-8984/18/32/006. Epub 2006 Jul 25.
We present a modified version of a thermodynamically self-consistent Ornstein-Zernike approximation (SCOZA) for a fluid of spherical particles with a pair potential given by a hard core repulsion and a Yukawa tail [Formula: see text]. We take advantage of the known analytical properties of the solution of the Ornstein-Zernike equation for the case in which the direct correlation function outside the repulsive core is given by the multi-screened Coulomb plus power series (multi-SCPPS) tails [Formula: see text] and the radial distribution function g(r) satisfies the exact core condition g(r) = 0 for r<1. The SCOZA is known to provide very good overall thermodynamics and a remarkably accurate critical point and coexistence curve. However, the SCOZA presented so far for continuum fluids has the deficiency that the solution behaves singularly at a density ρ where the screening length z(1)(ρ) of the hard sphere fluid nearly coincides with the Yukawa-tail screening length z(2) (>3.8). This is by no means a rare case in the studies of real fluids and colloidal suspensions. We show that the deficiency is resolved in the modified version of the SCOZA with multi-SCPPS tails. As a demonstration, we present some numerical results for z(2) = 8.0.
我们提出了一种热力学自洽的奥恩斯坦 - 泽尔尼克近似(SCOZA)的修正版本,用于具有由硬核排斥和 Yukawa 尾给出的对势的球形粒子流体[公式:见原文]。我们利用了奥恩斯坦 - 泽尔尼克方程解的已知解析性质,对于排斥核外的直接相关函数由多屏蔽库仑加幂级数(multi - SCPPS)尾给出[公式:见原文]且径向分布函数 g(r)在 r < 1 时满足精确核心条件 g(r) = 0 的情况。已知 SCOZA 能提供非常好的整体热力学以及非常精确的临界点和共存曲线。然而,迄今为止针对连续流体提出的 SCOZA 存在一个缺陷,即在硬球流体的屏蔽长度 z(1)(ρ)几乎与 Yukawa 尾屏蔽长度 z(2)(> 3.8)重合的密度 ρ 处,解表现出奇异性。在实际流体和胶体悬浮液的研究中,这绝不是罕见的情况。我们表明,在具有 multi - SCPPS 尾的 SCOZA 修正版本中解决了该缺陷。作为一个示例,我们给出了 z(2) = 8.0 时的一些数值结果。