Recent advances in analytical techniques such as X-ray & neutron scattering and sum-frequency generation spectroscopy have provided unprecedented insights into the behavior of mineral-water interfaces at a molecular level. However, interpretation of these data can often be difficult or ambiguous. Consequently, atomistic simulations of these interfaces are a valuable complement to the analytical techniques. Computational methods that are capable of reproducing experimental data while simultaneously provided all the atomic details of a system allow for more certain interpretation and convergence of analytical data into a single model. Increasing computational power and efficiency in software have allowed computational geochemistry to become much more realistic and accurate in recent years. This talk will focus on methods to tackle these problems, examples of successes and failures, and an outlook towards the future of the analytical/computational partnership that has been proving fruitful for filling in chemical details of important geochemical reactions.

Modeling mineral-water interface structure

253rd National Meeting (2017)

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