狭缝孔中的分层和约束
Demixing and confinement in slit pores
摘要：
利用蒙特卡罗模拟，研究了几何约束对狭缝孔中一系列对称非加性硬球混合物分层的影响。我们考虑了广泛的正非加和性和一系列孔宽度，范围从纯二维极限到大孔宽度，其中结果接近大体积三维情况。通过有限尺寸分析提取关键参数。我们发现，对于这种特定的情况下，其中分层引起的体积效应，相分离是在大多数情况下有点阻碍空间限制。然而，一个非单调依赖的临界压力和密度与孔径被发现为小的非加和性。在后一种情况下，事实证明，当孔宽度减小到约一个半分子直径时，可以通过简单的几何约束迫使原本稳定的本体混合物分层。
英文摘要：
Using Monte Carlo simulation, we study the influence of geometric confinement on demixing for a series of symmetric non-additive hard spheres mixtures confined in slit pores. We consider both a wide range of positive non-additivities and a series of pore widths, ranging from the pure two dimensional limit to a large pore width where results are close to the bulk three dimensional case. Critical parameters are extracted by means of finite size analysis. We find that for this particular case in which demixing is induced by volume effects, phase separation is in most cases somewhat impeded by spatial confinement. However, a non-monotonous dependence of the critical pressure and density with pore size is found for small non-additivities. In this latter case, it turns out that an otherwise stable bulk mixture can be forced to demix by simple geometric confinement when the pore width decreases down to approximately one and a half molecular diameters.
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