亲溶剂和疏溶剂壁间反常流体的结构行为和动力学：模板作用、模塑作用和超扩散作用
Structural behavior and dynamics of an anomalous fluid between solvophilic and solvophobic walls: templating, molding and superdiffusion
摘要：
液态水是一种典型的反常液体，禁闭可以改变其动力学、热力学和结构性质。通过考虑一种适用于球状蛋白质、胶体或液态金属的一般反常液体，我们用分子动力学模拟研究了亲溶剂结构和疏溶剂非结构壁对相、晶体成核和流体动力学的影响。我们发现，在低温下的亲溶剂壁的大密度诱导高密度，高能量的结构在第一层（“诱惑”效应）。反过来，第一层在第二层上引起“模制”效应，从而确定具有降低的能量和密度的结构，更接近系统的平均密度。这种低密度、低能量的结构通过模板效应进一步传播通过层，并且可以在所研究的最低温度下涉及所有现有的层。因此，尽管高密度、高能量结构不会比第一层更远地自复制，但是由于通过层的模板化、模制和模板化效应的顺序，结构化壁可以具有长程效应。我们发现动力学减缓亲溶剂壁附近的溶剂，但在很大程度上由于超扩散液体静脉内的溶剂冻结矩阵的壁附近的非均匀动力学。因此，第一水化层的部分冻结不一定对应于通道截面在输送性质方面的有效减小。
英文摘要：
Confinement can modify the dynamics, the thermodynamics and the structural properties of liquid water, the prototypical anomalous liquid. By considering a general anomalous liquid, suitable for globular proteins, colloids or liquid metals, we study by molecular dynamics simulations the effect of a solvophilic structured and a solvophobic unstructured wall on the phases, the crystal nucleation and the dynamics of the fluid. We find that at low temperatures the large density of the solvophilic wall induces a high-density, high-energy structure in the first layer ("tempting" effect). In turn, the first layer induces a "molding" effect on the second layer determining a structure with reduced energy and density, closer to the average density of the system. This low-density, low-energy structure propagates further through the layers by templating effect and can involve all the existing layers at the lowest temperatures investigated. Therefore, although the high-density, high-energy structure does not self-reproduce further than the first layer, the structured wall can have a long-range effect thanks to a sequence of templating, molding and templating effects through the layers. We find dynamical slowing down of the solvent near the solvophilic wall but with largely heterogeneous dynamics near the wall due to superdiffusive liquid veins within a frozen matrix of solvent. Hence, the partial freezing of the first hydration layer does not correspond necessarily to an effective reduction of the channel section in terms of transport properties.
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