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Self-organization of supercooled liquids confined inside nano-porous materials

机译:过冷液体的自组织限制在纳米多孔内部   物料

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摘要

Large scale molecular dynamics simulations are used to investigate thestructural and dynamical modifications of supercooled water when confinedinside an hydrophilic nanopore. We then investigate the evolution of theauto-organization of the most and the least mobile molecules (dynamicalheterogeneity and string-like cooperative motions) when supercooled water isconfined. Our calculations use the recent TIP5P intermolecular potential forwater. We observe a strong slowing down of the dynamical properties when theliquid is confined, although the liquid structure is found to remain unchangedwhen corrected from the pore geometry. We then study cooperative motions insidesupercooled confined water in comparison with bulk water. We observe strongmodifications of the cooperative motions when the liquid is confined. Weobserve that dynamical heterogeneities and the associated correlation lengthsare strongly increased as well as string-like motions in the confined liquid.This result, which is in opposition with the expected limitation of thecorrelation length by the confinement procedure, may explain (or be explainedby) the slowing down of the dynamics. However the comparison of the dynamicalheterogeneities at constant diffusion coefficient shows that the slowing downof the dynamics is not sufficient to explain the increase of the correlationlengths.
机译:当限制亲水性纳米孔时,采用大规模分子动力学模拟研究过冷水的结构和动力学变化。然后,我们研究了封闭过冷水时最多和最少移动分子(动态异质性和弦状协作运动)的自组织演化。我们的计算使用了最新的TIP5P分子间水势。我们发现,当液体受到限制时,动力学性能会大大降低,尽管从孔隙几何形状校正后发现液体结构保持不变。然后,我们与大量水相比研究了过冷的承压水中的协同运动。当液体被限制时,我们观察到协同运动的强形式。我们发现动态非均质性和相关的相关长度大大增加,并且在受限液体中呈串状运动。这一结果与限制程序对相关长度的预期限制相反,可以解释(或由以下解释)减慢动力。然而,在恒定扩散系数下的动力学非均质性的比较表明,动力学的减慢不足以解释相关长度的增加。

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    Teboul, Victor;

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  • 年度 2007
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