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Geochemical reaction mechanism discovery from molecular simulation

Andrew G. Stack A C and Paul R. C. Kent B
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A Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA.

B Center for Nanophase Materials Sciences and Computer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, TN 37830, USA.

C Corresponding author. Email: stackag@ornl.gov




Andrew G. Stack is a Senior R&D Staff Member in the Geochemistry and Interfacial Sciences Group, Chemical Sciences Division at Oak Ridge National Laboratory. He is a geochemist who specialises in understanding the kinetics and mechanisms of mineral reactions, and how these inherently molecular-level processes manifest themselves at larger scales. Reactions he has examined include mineral growth and dissolution, incorporation of impurities, electron transfer and ligand exchange. He studies these using a variety of computational, experimental and theoretical approaches. He is currently the Division Chair for the American Chemical Society, Geochemistry Division.



Paul R. C. Kent is a Senior R&D Staff Member at the Center for Nanophase Materials Sciences and the Computer Science and Mathematics Division at Oak Ridge National Laboratory. He is a physicist specialising in the atomistic simulation of materials, primarily using quantum mechanics-based methods. A particular focus is the development, implementation and optimisation of these methods on high performance computers. He is currently member at large of the Division of Computational Physics of the American Physical Society.

Environmental Chemistry 12(1) 20-32 https://doi.org/10.1071/EN14045
Submitted: 1 March 2014  Accepted: 2 August 2014   Published: 10 November 2014



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