摘要翻译：
我们利用不连续分子动力学和巨正则跃迁矩阵蒙特卡罗模拟研究了平行硬壁之间的约束如何改变二元硬球混合物的堆积分数、自扩散系数、偏摩尔超额熵和总超额熵之间的关系。为了实现这一目标，我们介绍了一种从转移矩阵蒙特卡罗模拟数据中计算偏摩尔超额熵的有效算法。我们发现，如果在相同的、适当定义的填料分数下比较到中间值，受限流体的物种依赖自扩散与体积混合物的物种依赖自扩散非常相似，但在较高的填料分数下，与体积特性相反。另一方面，自扩散系数与偏摩尔超额熵（或总超额熵）之间的关系，即使在相对高的填料分数和不同的混合物组成下，也在约束条件下保持不变。这表明，由非均匀流体的经典密度泛函理论计算的偏摩尔超额熵可以用来预测受限环境中流体混合物的一些非平凡动力学行为。
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英文标题：
《Cofinement, entropy, and single-particle dynamics of equilibrium
  hard-sphere mixtures》
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作者：
Jeetain Mittal, Vincent K. Shen, 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 discontinuous molecular dynamics and grand-canonical transition-matrix Monte Carlo simulations to explore how confinement between parallel hard walls modifies the relationships between packing fraction, self-diffusivity, partial molar excess entropy, and total excess entropy for binary hard-sphere mixtures. To accomplish this, we introduce an efficient algorithm to calculate partial molar excess entropies from the transition-matrix Monte Carlo simulation data. We find that the species-dependent self-diffusivities of confined fluids are very similar to those of the bulk mixture if compared at the same, appropriately defined, packing fraction up to intermediate values, but then deviate negatively from the bulk behavior at higher packing fractions. On the other hand, the relationships between self-diffusivity and partial molar excess entropy (or total excess entropy) observed in the bulk fluid are preserved under confinement even at relatively high packing fractions and for different mixture compositions. This suggests that the partial molar excess entropy, calculable from classical density functional theories of inhomogeneous fluids, can be used to predict some of the nontrivial dynamical behaviors of fluid mixtures in confined environments.
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PDF链接：
https://arxiv.org/pdf/708.1955