Local Behavior of Water Molecules on Brucite, Talc, and Halite Surfaces: A Molecular Dynamics Study
Local Behavior of Water Molecules on Brucite, Talc, and Halite Surfaces: A Molecular Dynamics Study
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DOI：
10.1080/08927020412331299350
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发表时间：
2004-11
影响因子：
2.1
通讯作者：
H. Sakuma;T. Tsuchiya;K. Kawamura;K. Otsuki
中科院分区：
文献类型：
--
作者：
H. Sakuma;T. Tsuchiya;K. Kawamura;K. Otsuki
水镁石（0001）、滑石（001）和盐石（100）表面之间的水的结构和动力学性质已通过经典分子动力学（MD）模拟计算出来。利用从头算电子态计算得到的能量曲线，建立了水与矿物相互作用势模型。水分子的取向各向异性在所有表面附近几乎受到限制。在密度分布和自扩散系数中观察到表面间水的显著不同性质。滑石表面间水的密度分布是平坦的，与体密度相当，而水镁石和岩盐表面间水的密度分布随着距离的增加而剧烈振荡。在水镁石和滑石表面附近，平行于表面的自扩散系数增大，在卤石表面的自扩散系数减小。
The structural and dynamic properties of water between brucite (0001), talc (001), and halite (100) surfaces have been calculated by classical molecular dynamics (MD) simulations at ambient conditions. The interaction potential models between water and the minerals have been developed by the energy curves obtained from the ab initio electronic state calculations. Orientational anisotropy of water molecules is almost limited in the vicinity of all the surfaces. The significant different properties of water between the surfaces are observed in the density profiles and self-diffusion coefficients. The density profile of water between talc surfaces is flat and the density is equivalent to the bulk one, while those of water between brucite and halite surfaces strongly oscillate with the distance from the surfaces. The self-diffusion coefficients parallel to the surfaces are enhanced in the vicinity of brucite and talc surfaces, and reduced on halite surface compared with that in bulk.