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首页> 外文期刊>The Journal of Chemical Physics >THE IMPACT OF DISCRETE WALL STRUCTURE ON STRATIFICATION-INDUCED STRUCTURAL PHASE TRANSITIONS IN CONFINED FILMS
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THE IMPACT OF DISCRETE WALL STRUCTURE ON STRATIFICATION-INDUCED STRUCTURAL PHASE TRANSITIONS IN CONFINED FILMS

机译：密实膜中离散墙结构对分层诱导结构相变的影响

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Molecular mechanisms by which a fluid closely confined between plane-parallel solid walls tends to order itself in layers parallel with the walls (i.e., stratifies) are investigated by a grand canonical ensemble Monte Carlo method. The walls are composed of individual atoms distributed across each wall according to the (100) plane of a face-centered cubic (fee) crystal. Wall atoms are either rigidly fixed (model A) or thermally coupled (model B) to the film, that is the walls are ''soft'' on account of intermolecular interactions. As for a film between unstructured (i.e., molecularly smooth) walls [Schoen et nl. J. Chem. Phys, 101, 6865 (1994)] stratification is accompanied by a subtle phase transition manifested as a maximum in density fluctuations at the transition point where packing characteristics of film molecules change in transverse directions. Thus, the transition involves phases with different degrees of transverse fee (100)-like order induced by the walls which act like templates. If the transition involves films comprising only one and two layers, the mechanism of stratification is qualitatively similar to the one previously reported (see above): Well off the transition point the degree of fee (100)-like order is nearly identical for one- and two-layer films and higher than at the transition point where the film is least ordered. The mechanism of stratification-induced phase transitions is different if it involves thicker films which tend to gain fcc (100)-like order more or less abruptly at the transition point. If wall atoms are not thermally coupled the film may solidify under geometrically favorable conditions. Solidification is not observed in model B under identical thermodynamic conditions. (C) 1996 American Institute of Physics. [References: 22]
机译：通过大正则合奏蒙特卡洛方法研究了紧密封闭在平行于平面的固体壁之间的流体趋向于在与壁平行的层中分层的分子机理（即分层）。壁由根据面心立方（fee）晶体的（100）平面分布在每个壁上的单个原子组成。壁原子要么刚性固定（模型A），要么热耦合（模型B）到薄膜上，也就是说，由于分子间的相互作用，壁是“软的”。至于在非结构化（即分子光滑）壁之间的膜[Schoen等。 J.化学Phys，101，6865（1994）]分层伴随着微妙的相变，表现为在膜分子的堆积特性沿横向变化的过渡点处密度波动最大。因此，过渡涉及具有相似程度的横向费率（100）的阶段，这些阶段由充当模板的壁诱导。如果过渡仅涉及一层和两层的电影，则分层机制在质量上与先前报道的分层类似（请参见上文）：偏离过渡点，费用（100）的阶数几乎与一相同。和两层膜，并且高于膜最少排序的过渡点。分层诱导的相变的机理是不同的，如果它涉及较厚的薄膜，该薄膜往往会在过渡点处突然或多或少地获得fcc（100）样的阶次。如果壁原子未热耦合，则薄膜可能会在几何上有利的条件下固化。在相同的热力学条件下，在模型B中未观察到凝固。 （C）1996年美国物理研究所。 [参考：22]

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