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首页> 外文期刊>Physica, B. Condensed Matter >Structural and dynamical properties of water confined between two hydrophilic surfaces
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Structural and dynamical properties of water confined between two hydrophilic surfaces

机译：限制在两个亲水表面之间的水的结构和动力学性质

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摘要

The properties of water in the vicinity of surfaces and under confinement have been extensively studied because of the relevance of a quantitative understanding of many processes that not only take place in biological systems, like cells, membranes and microemulsions, but also in many others such as confined water in rocks, ionic channels and interestellar matter. In this work we perform molecular dynamic calculations of the nanoscopic structure of TIP5P model water confined between two hydrophilic surfaces. We calculate the diffusion coefficients and the atomic density profile of water molecules and polar ions in the system as a function of the number of water molecules per amphiphilic (n(w)). We also study the dependence of the water layer thickness and the profiles of water dipole orientation with this parameter.
机译：由于对不仅在生物系统中发生的许多过程（如细胞，膜和微乳状液，而且在许多其他情况下，例如生物系统中）存在定量认识的相关性，因此对水在表面附近和处于封闭状态下的性质进行了广泛的研究。将水限制在岩石，离子通道和兴趣物质中。在这项工作中，我们对限制在两个亲水表面之间的TIP5P模型水的纳米结构进行了分子动力学计算。我们计算系统中水分子和极性离子的扩散系数和原子密度分布，作为每两亲的水分子数（n（w））的函数。我们还研究了该参数对水层厚度和水偶极子方向分布的依赖性。

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