Molecular dynamics simulations of the orthoclase (001)- and (010)-water interfaces

正长石 吸附 化学 解吸 化学物理 分子动力学 分子 离子 白云母 结晶学 分析化学(期刊) 材料科学 物理化学 计算化学 长石 有机化学 色谱法 复合材料 石英
作者
Sébastien Kerisit,Chongxuan Liu,Eugene S. Ilton
出处
期刊:Geochimica et Cosmochimica Acta [Elsevier BV]
卷期号:72 (6): 1481-1497 被引量:70
标识
DOI:10.1016/j.gca.2007.12.014
摘要

Molecular dynamics simulations of water in contact with the (0 0 1) and (0 1 0) surfaces of orthoclase (KAlSi3O8) were carried out to investigate the structure and dynamics of the feldspar–water interface, contrast the intrinsic structural properties of the two surfaces, and provide a basis for future work on the diffusion of ions and molecules in microscopic mineral fractures. Electron density profiles were computed from the molecular dynamics trajectories and compared with those derived experimentally from high-resolution X-ray reflectivity measurements by Fenter and co-workers [Fenter P., Cheng L., Park C., Zhang H. and Sturchio N. C. (2003a) Structure of the orthoclase (0 0 1)- and (0 1 0)-water interfaces by high-resolution X-ray reflectivity. Geochim. Cosmochim. Acta 67, 4267–4275]. For each surface, three scenarios were considered whereby the interfacial species is potassium, water, or a hydronium ion. Excellent agreement was obtained for the (0 0 1) surface when potassium is the predominant interfacial species; however, some discrepancies in the position of the interfacial peaks were obtained for the (0 1 0) surface. The two surfaces showed similarities in the extent of water ordering at the interface, the activation energies for water and potassium desorption, and the adsorption localization of interfacial species. However, there are also important differences between the two surfaces in the coordination of a given adsorbed species, adsorption site densities, and the propensity for water molecules in surface cavities and those in the first hydration layer to coordinate to surface bridging oxygen atoms. These differences may have implications for the extent of dissolution in the low-pH regime since hydrolysis of Si(Al)OSi(Al) bonds is a major dissolution mechanism.
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