摘要翻译：
我们利用巨正则跃迁矩阵、蒙特卡罗和间断分子动力学模拟，对光滑硬壁之间的平衡硬球流体产生了精确的热力学和动力学数据。这些模拟表明，流体垂直于约束壁的明显不均匀结构，通常是密度泛函理论研究的主要焦点，在令人惊讶的广泛条件下，对其许多平均性质的影响可以忽略不计。我们给出了这种对约束不敏感的一个结果：一个简单的解析方程，将约束流体的平均密度与活度相等的体积流体的平均密度联系起来。对平均流体性质的限制在这个系统中确实出现了非平凡的影响，但只有当流体(i)稠密和(ii)被限制在小于大约三个颗粒直径的间隙中时。对于这组有限的条件，我们发现过量熵和自扩散系数（相对于相同平均密度下的体流体的行为）的“同相”振荡偏差是间隙大小的函数。这些与体积行为成对的热力学/动力学偏差似乎反映了当受限空间不能自然容纳整数个颗粒层时产生的几何堆积挫折。
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英文标题：
《Does confining the hard-sphere fluid between hard walls change its
  average properties?》
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作者：
Jeetain Mittal, Jeffrey R. Errington, Thomas M. Truskett
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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 use grand canonical transition-matrix Monte Carlo and discontinuous molecular dynamics simulations to generate precise thermodynamic and kinetic data for the equilibrium hard-sphere fluid confined between smooth hard walls. These simulations show that the pronounced inhomogeneous structuring of the fluid normal to the confining walls, often the primary focus of density functional theory studies, has a negligible effect on many of its average properties over a surprisingly broad range of conditions. We present one consequence of this insensitivity to confinement: a simple analytical equation relating the average density of the confined fluid to that of the bulk fluid with equal activity. Nontrivial implications of confinement for average fluid properties do emerge in this system, but only when the fluid is both (i) dense and (ii) confined to a gap smaller than approximately three particle diameters. For this limited set of conditions, we find that "in-phase" oscillatory deviations in excess entropy and self-diffusivity (relative to the behavior of the bulk fluid at the same average density) occur as a function of gap size. These paired thermodynamic/kinetic deviations from bulk behavior appear to reflect the geometric packing frustration that arises when the confined space cannot naturally accommodate an integer number of particle layers.
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PDF链接：
https://arxiv.org/pdf/705.2224