Fluctuations of water near extended hydrophobic and hydrophilic surfaces.
Fluctuations of water near extended hydrophobic and hydrophilic surfaces.
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DOI：
10.1021/jp909048f
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发表时间：
2010-02-04
期刊：
影响因子：
--
通讯作者：
Chandler D
中科院分区：
文献类型：
--
作者：
Patel AJ;Varilly P;Chandler D
我们使用液态水的SPC-E模型的分子动力学模拟来推导不同形状和大小的探头体积中水密度波动的概率分布，包括主体以及近疏水和亲水表面。我们的结果是通过粗粒密度的有偏抽样获得的，该抽样很容易与分子动力学积分算法相结合。我们的主要结果是，疏水表面附近水的密度起伏的概率，无论有没有地表水吸引，都类似于水蒸气界面上的密度起伏。具体地说，表面附近密度耗尽的概率明显大于块体中的密度耗尽概率，这种增强的概率是组装疏水性作用力的原因。相反，我们发现模型亲水表面附近的水密度起伏的统计特性与整体相似。
We use molecular dynamics simulations of the SPC-E model of liquid water to derive probability distributions for water density fluctuations in probe volumes of different shapes and sizes, both in the bulk as well as near hydrophobic and hydrophilic surfaces. Our results are obtained with a biased sampling of coarse-grained densities that is easily combined with molecular dynamics integration algorithms. Our principal result is that the probability for density fluctuations of water near a hydrophobic surface, with or without surface-water attractions, is akin to density fluctuations at the water-vapor interface. Specifically, the probability of density depletion near the surface is significantly larger than that in bulk, and this enhanced probability is responsible for hydrophobic forces of assembly. In contrast, we find that the statistics of water density fluctuations near a model hydrophilic surface are similar to that in the bulk.
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影响因子：
4.4
作者：
Bolhuis, PG;Chandler, D
通讯作者：
Chandler, D
DOI：
10.1073/pnas.0605139104
发表时间：
2007-01-16
影响因子：
11.1
作者：
Athawale, Manoj V.;Goel, Gaurav;Garde, Shekhar
通讯作者：
Garde, Shekhar
影响因子：
3.3
作者：
Choudhury, Niharendu
通讯作者：
Choudhury, Niharendu
影响因子：
2.4
作者：
Bramwell, ST;Fortin, JY;Sellitto, M
通讯作者：
Sellitto, M
影响因子：
8.6
作者：
Garde, S;Hummer, G;Pratt, LR
通讯作者：
Pratt, LR