气候变化领域集成服务门户(CCPortal): Reaction Mechanisms and Solid-Gas Phase Reactions: Theory and Density Functional Theory Simulations

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DOI	10.2138/rmg.2018.84.3
	Reaction Mechanisms and Solid-Gas Phase Reactions: Theory and Density Functional Theory Simulations
	Kubicki J.D.; Watts H.D.
发表日期	2018
ISSN	1529-6466
起始页码	85
结束页码	101
卷号	84 期号:1
英文摘要	Geochemistry was dominated by thermodynamic theory for much of its first century of existence (Anderson and Crerar 1993; Nordstrum 2006). Interest in high temperature igneous and metamorphic processes combined with the presumption of long time periods that are available for geochemical reactions justified the assumption of equilibrium thermodynamics. Consequently, geochemists were interested in reactants and products, i.e., examining A, B, and C in reactions like A + B → C without concern for what happens in between as represented by the arrow. In fact, for many geochemical reactions, the reactants and products can be treated as components without direct knowledge of the actual molecular-level structure. For example, in thermodynamic treatments of solutions H4SiO4(aq) is represented as SiO2(aq), even though O=Si=O molecules do not exist in solution. It is now clear that even many higherature processes do not reach equilibrium (Rubie and Brearly 1987; Han et al. 2015), so understanding the kinetics of geochemical processes and all the species involved has been a growing focus since the 1980s (Stumm et al. 1987). A comparison of the two approaches is outlined in Figure 1. © 2018 Mineralogical Society of America.
语种	英语
scopus关键词	Chemical reactions; Geochemistry; Phase interfaces; Silica; Silicon; Thermodynamics; Density functional theory simulations; Equilibrium thermodynamics; Geochemical process; Geochemical reaction; Metamorphic process; Solid-gas phase reactions; Thermodynamic theory; Thermodynamic treatment; Density functional theory; geochemical method; high temperature; molecular analysis; phase transition; reaction kinetics; simulation; thermodynamics
来源期刊	Reviews in Mineralogy and Geochemistry
文献类型	期刊论文
条目标识符	http://gcip.llas.ac.cn/handle/2XKMVOVA/163627
作者单位	Department of Geological Sciences, University of Texas at El Paso, El Paso, TX, United States
推荐引用方式 GB/T 7714	Kubicki J.D.,Watts H.D.. Reaction Mechanisms and Solid-Gas Phase Reactions: Theory and Density Functional Theory Simulations[J],2018,84(1).
APA	Kubicki J.D.,&Watts H.D..(2018).Reaction Mechanisms and Solid-Gas Phase Reactions: Theory and Density Functional Theory Simulations.Reviews in Mineralogy and Geochemistry,84(1).
MLA	Kubicki J.D.,et al."Reaction Mechanisms and Solid-Gas Phase Reactions: Theory and Density Functional Theory Simulations".Reviews in Mineralogy and Geochemistry 84.1(2018).