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January 1, 2013Reviews in Mineralogy and GeochemistryOpen Access

Molecular Simulation of CO2- and CO3-Brine-Mineral Systems

L. M. Hamm Ian C. Bourg A. F. Wallace Benjamin Rotenberg

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Abstract

Atomistic simulations—molecular dynamics (MD) and Monte Carlo (MC) simulations, ab initio and density functional theory (DFT) calculations—have proved useful in gaining insight into the molecular basis of fundamental processes in aquatic geochemistry, such as

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Hamm et al. (2013) studied this question.

synapsesocial.com/papers/6aa6a93989092379003a7526 https://doi.org/10.2138/rmg.2013.77.6

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