边界条件对纳米受限水中结构和动力学的影响。
Effect of boundary conditions on the structure and dynamics of nanoscale confined water.
机构信息
Department of Chemistry, University of California, Irvine, Irvine, California 92697-2025, USA.
出版信息
J Phys Chem A. 2009 Mar 12;113(10):2046-52. doi: 10.1021/jp808709v.
In this paper, we investigate the effects of boundary structure on the properties of water in nanometer scale environments. We use molecular dynamic simulations to study water enclosed in model nanocavities with rigid boundaries of ice I(h) structure and compare its behavior to that of water in cavities with smooth structureless boundaries. We show the dependence of quantities such as velocity autocorrelation function and hydrogen-bond lifetimes on the size and surface characteristics of the cavity. The boundary structure greatly influences the structure and dynamics of the water. In the smallest systems considered, with dimensions of 3-8 A, the dynamics are slowed significantly, and the velocity autocorrelation function resembles that of solid ice.
本文研究了边界结构对纳米尺度环境下水性质的影响。我们使用分子动力学模拟研究了冰 Ih 结构刚性边界所包围的模型纳米腔中的水，并将其行为与无定形光滑边界腔中的水进行了比较。我们展示了速度自相关函数和氢键寿命等量随腔的大小和表面特性的依赖性。边界结构对水的结构和动力学有很大的影响。在所考虑的最小系统中，尺寸为 3-8Å，动力学显著减慢，速度自相关函数类似于固体冰。
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