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Transient self-organisation of supercooled water confined inside nano-porous materials

机译:限制在纳米多孔材料内的过冷水的瞬态自组织

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摘要

Large-scale molecular dynamics simulations are used to investigate the structural and dynamical modifications of supercooled water when confined inside an hydrophilic nanopore. We then investigate the evolution of the auto-organisation of the most and the least mobile molecules (dynamical heterogeneity and string-like cooperative motions) when supercooled water is confined. Our calculations use the recent TIP5P intermolecular potential for water. We observe a strong slowing down of the dynamical properties when the liquid is confined, although the liquid structure is found to remain unchanged in the centre of the pore when corrected from the pore geometry. We then study cooperative motions inside supercooled confined water in comparison with bulk water. We observe strong modifications of the cooperative motions when the liquid is confined. We observe that dynamical heterogeneities and the associated correlation lengths are strongly increased as well as string-like motions in the confined liquid. This result, which is in opposition with the expected limitation of the correlation length by the confinement procedure, may explain (or be explained by) the slowing down of the dynamics. However the comparison of the dynamical heterogeneities at constant diffusion coefficient shows that the slowing down of the dynamics is not sufficient to explain the increase of the correlation lengths.
机译:大型分子动力学模拟被用来研究过冷水被限制在亲水纳米孔中时的结构和动力学变化。然后,我们研究了当受限于过冷的水时,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。尽管从孔隙几何形状校正后发现液体结构在孔隙中心保持不变,但我们观察到当液体被限制时动力学性能会大大降低。然后,我们与大量水相比研究了过冷承压水内部的协作运动。当液体被限制时,我们观察到协同运动的强烈变化。我们观察到,动态非均质性和相关的相关长度大大增加,以及在受限液体中呈串状运动。该结果与限制程序对相关长度的预期限制相反,可以解释(或通过解释)动力学的减慢。然而,在恒定扩散系数下的动力学异质性的比较表明,动力学的减慢不足以解释相关长度的增加。

著录项

  • 作者

    V. Teboul;

  • 作者单位
  • 年度 2008
  • 总页数
  • 原文格式 PDF
  • 正文语种 eng
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