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 solvation, ion pair formation, adsorption, molecular diffusion, and the energetics of mineral phases (Rotenberg et al. 2007; Bickmore et al. 2009; Hamm et al. 2010; Kerisit and Liu 2010; Hofmann et al. 2012; Stack et al. 2012; Wallace et al. 2013). Key strengths of these simulations are their ability to examine the behavior of individual atoms (where spectroscopic...

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