液态水分子取向的长距离关联和形状相关疏水力
Long Distance Correlations in Molecular Orientations of Liquid Water and Shape Dependant Hydrophobic Force
摘要：
在环境条件下，液态水具有在文献中众所周知的短程密度相关性。令人惊讶的是，大规模的分子动力学模拟揭示了一个不寻常的长距离的偶极-偶极取向相关性的“纵向”的一部分。它在75 μ m处也不为零，在溶剂化区以外，它以指数方式下降，相关长度约为24 μ m。数值结果表明，偶极-偶极关联的长程性质是由于液相中氢键的波动网络。这种相关性示出了在大的分离距离的两个疏水表面之间的形状依赖的吸引力和这种吸引力的范围是与实验一致的。此外，四极涨落在第一个溶剂化峰（3 Ω）内消失
英文摘要：
Liquid water, at ambient conditions, has short-range density correlations which are well known in literature. Surprisingly, large scale molecular dynamics simulations reveal an unusually long-distance correlation in `longitudinal' part of dipole-dipole orientational correlations. It is non-vanishing even at 75 Å and falls-off exponentially with a correlation length of about 24 Å beyond solvation region. Numerical evidence suggests that the long range nature of dipole-dipole correlation is due to underlying fluctuating network of hydrogen-bonds in the liquid phase. This correlation is shown to give a shape dependant attraction between two hydrophobic surfaces at large distances of separation and the range of this attractive force is in agreement with experiments. In addition it is seen that quadrupolar fluctuations vanish within the first solvation peak (3 Å)
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