Density functional theory for Baxter's sticky hard spheres in confinement.
Density functional theory for Baxter's sticky hard spheres in confinement.
复制标题
巴克斯特约束中的粘性硬球的密度泛函理论。
DOI：
10.1103/physrevlett.108.047801
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发表时间：
2012
影响因子：
8.6
通讯作者：
Hansen-Goos H
中科院分区：
文献类型：
--
作者：
Hansen-Goos H
在非均匀硬球流体的基本测度理论（FMT）框架内，巴克斯特粘性硬球流体的自由能是唯一的，只要它服从标度粒子理论和Percus-Yevick（PY）关于直接关联函数的结果[H. Hansen-Goos和J.S. 134，014506（2011）JCPSA60021-960610.1063/1.3528226]。在这里，结合FMT加权密度与一个新的向量加权密度，我们正则化相关的强限制极限的分歧。出现的自由能是准确的零维极限，离开基本的状态方程不受影响，并产生一个直接的相关函数不同于PY。与体对相关函数和约束密度分布的模拟数据的比较表明，新理论比基于PY的结果显着更准确。
It has recently been shown that a free energy for Baxter’s sticky hard-sphere fluid is uniquely defined within the framework of fundamental measure theory (FMT) for the inhomogeneous hard-sphere fluid, provided that it obeys scaled-particle theory and the Percus-Yevick (PY) result for the direct correlation function [H. Hansen-Goos and J. S. Wettlaufer, J. Chem. Phys. 134, 014506 (2011)JCPSA60021-960610.1063/1.3528226]. Here, combining FMT weighted densities with a new vectorial weighted density, we regularize the divergences of the associated strongly confined limit. The free energy that emerges is exact in the zero-dimensional limit, leaves the underlying equation of state unaffected, and yields a direct correlation function distinct from that of PY. Comparison with simulation data for both the bulk pair-correlation function and the density profiles in confinement shows that the new theory is significantly more accurate than the PY-based results.