Reaction mechanisms for barite dissolution and growth

doi:10.2172/1107642

GSTDTAP > 地球科学

DOI	10.2172/1107642
报告编号	DOE-GATECH-15901-3
来源ID	OSTI ID: 1107642
	Reaction mechanisms for barite dissolution and growth
	Stack, Andrew G.
	2010-07-26
出版年	2010
页数	23
语种	英语
国家	美国
领域	地球科学
英文摘要	In Stack and Rustad (2007), the reactive flux method (Rey and Hynes, 1996) and molecular dynamics (MD) were used to simulate the {001} barite-water interface structure and water exchange rate of aqueous barium ions and barium surface species. Atomic-level mineralwater interfacial structure and kinetics are being studied with increasing precision due to advances in spectroscopic methods at synchrotron x-ray sources as well as improved computational capacity. Better characterization of these interfaces in turn is leading to advances in the understanding of many macroscopic geochemical properties. Overall the barite-water interfacial structure was found to compare well to that estimated using X-ray reflectivity (XRR) measurements (Fenter et al., 2001), but there was an important difference: the MD predicted an intricate water structure present at the interface with one major peak and several minor peaks whereas the XRR found only a single layer of water. This discrepancy is thought to result from a limited resolution in the Fenter et al. (2001) study as well as over-coordination of surface sulfates by the MD model.
英文关键词	Reaction Mechanisms
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来源平台	US Department of Energy (DOE)
引用统计
文献类型	科技报告
条目标识符	http://119.78.100.173/C666/handle/2XK7JSWQ/5039
专题	地球科学
推荐引用方式 GB/T 7714	Stack, Andrew G.. Reaction mechanisms for barite dissolution and growth,2010.