First Principle Estimation of Geochemically Important Transition Metal Oxide Properties: Structure and Dynamics of the Bulk, Surface and Mineral/Aqueous Fluid Interface

Chen, Ying; Bylaska, Eric J.; Weare, John H.

doi:10.1002/9781118845226.ch4

Title: First Principle Estimation of Geochemically Important Transition Metal Oxide Properties: Structure and Dynamics of the Bulk, Surface and Mineral/Aqueous Fluid Interface

Book · Mon Aug 01 00:00:00 EDT 2016

DOI:https://doi.org/10.1002/9781118845226.ch4· OSTI ID:1415096

Chen, Ying; Bylaska, Eric J.; Weare, John H.

Reactions in the mineral surface/reservoir fluid interface control many geochemical processes such as the dissolution and growth of minerals (Yanina and Rosso 2008), heterogeneous oxidation/reduction (Hochella 1990, Brown 2001, Hochella, Lower et al. 2008, Navrotsky, Mazeina et al. 2008), and inorganic respiration (Newman 2010). Key minerals involved in these processes are the transition metal oxides and oxyhydroxides (e.g., hematite, Fe2O3, and goethite, FeOOH)(Brown, Henrich et al. 1999, Brown 2001, Hochella, Lower et al. 2008, Navrotsky, Mazeina et al. 2008). To interpret and predict these processes, it is necessary to have a high level of understanding of the interactions between the formations containing these minerals and their reservoir fluids. However, these are complicated chemical events occurring under a wide range of T, P, and X conditions and the interpretation is complicated by the highly heterogeneous nature of natural environments (Hochella 1990, Hochella, Lower et al. 2008, Navrotsky, Mazeina et al. 2008) and the electronic and structural complexity of the oxide materials involved(Cox 1992, Kotliar and Vollhardt 2004, Navrotsky, Mazeina et al. 2008). In addition, also because of the complexity of the minerals involved and the heterogeneous nature of natural systems, the direct observation of these reactions at the atomic level is experimentally extremely difficult. Theoretical simulations will provide important support for analysis of the geochemistry of the mineral surface/fluid region as well as provide essential tools to extrapolate laboratory measurements to the field environment.

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Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States). Environmental Molecular Sciences Laboratory (EMSL)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC05-76RL01830

OSTI ID:: 1415096

Report Number(s):: PNNL-SA-130898; 49177; 49691; KC0302060

Resource Relation:: Related Information: Molecular Modeling of Geochemical Reactions: An Introduction, 107-149

Country of Publication:: United States

Language:: English

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