Molecular dynamics modelling of hydrated mineral interlayers and surfaces: structure and dynamics
Molecular dynamics modelling of hydrated mineral interlayers and surfaces: structure and dynamics
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DOI：
10.1180/0026461056930251
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发表时间：
2005-06
影响因子：
2.7
通讯作者：
R. Kirkpatrick;A. Kalinichev;Jianwei Wang
中科院分区：
文献类型：
--
作者：
R. Kirkpatrick;A. Kalinichev;Jianwei Wang
摘要本文综述了近年来水和溶质与矿物表面相互作用及其在矿物夹层中的行为的分子动力学（MD）模型研究的结果。重点是单、双氢氧化物相的结果。给出了Ca2Al、Mg2Al和LiAl2层状双氢氧化物层间和Ca2Al相表面的水和阴离子的计算结果。给出了水镁石（001）表面的水（Mg(OH)2）的详细结果，并与已发表的其他相的结果进行了比较。在所有这些情况下，氢键以及涉及H2O分子和固体底物的氢键网络的发展起着非常重要的作用。MD方法对于研究矿物-流体界面和矿物中间层的结构和动力学特别有效，因为它们可以应用于包含数百到数千个原子的系统，并且可以延长纳秒级的持续时间。
Abstract This paper reviews the results of recent molecular dynamics (MD) modelling studies of the interaction of water and solute species with mineral surfaces and their behaviour in mineral interlayers. Emphasis is on results for single and double hydroxide phases. Computational results are presented for water and anions in the interlayers of the Ca2Al, Mg2Al, and LiAl2 layered double hydroxides and on the surfaces of the Ca2Al phase. Detailed results for water on the (001) surface of brucite (Mg(OH)2) are presented and compared to published results for other phases. In all these cases, hydrogen bonding and the development of a hydrogen-bond network involving the H2O molecules and the solid substrate play very significant roles. The MD methods are especially effective for investigating the structure and dynamics of mineral-fluid interfaces and mineral interlayers, because they can be applied to systems containing hundreds to thousands of atoms and for extended durations of the order of nanoseconds.