Accurate rates of the complex mechanisms for growth and dissolution of minerals using a combination of rare-event theories

Andrew G. Stack, Paolo Raiteri, Julian D. Gale

Research output: Contribution to journalArticlepeer-review

121 Scopus citations

Abstract

Mineral growth and dissolution are often treated as occurring via a single reversible process that governs the rate of reaction. We show that multiple distinct intermediate states can occur during both growth and dissolution. Specifically, we used metadynamics, a method for efficiently exploring the free-energy landscape of a system, coupled to umbrella sampling and reactive flux calculations to examine the mechanism and rates of attachment and detachment of a barium ion onto a stepped barite (BaSO 4) surface. The activation energies calculated for the rate-limiting reactions, which are different for attachment and detachment, precisely match those measured experimentally during both growth and dissolution. These results can potentially explain anomalous non-steady-state mineral reaction rates observed experimentally and will enable the design of more efficient growth inhibitors and facilitate an understanding of the effect of impurities.

Original languageEnglish
Pages (from-to)11-14
Number of pages4
JournalJournal of the American Chemical Society
Volume134
Issue number1
DOIs
StatePublished - Jan 11 2012

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