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dc.contributor.authorStack, A.
dc.contributor.authorRaiteri, Paolo
dc.contributor.authorGale, Julian
dc.date.accessioned2017-01-30T15:17:33Z
dc.date.available2017-01-30T15:17:33Z
dc.date.created2012-01-18T07:57:17Z
dc.date.issued2012
dc.identifier.citationStack, Andrew G. and Raiteri, Paolo and Gale, Julian D. 2012. Accurate Rates of the Complex Mechanisms for Growth and Dissolution of Minerals Using a Combination of Rare-Event Theories. Journal of the American Chemical Society. 134 (1): pp. 11-14.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/44964
dc.identifier.doi10.1021/ja204714k
dc.description.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 (BaSO4) 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.

dc.publisherThe American Chemical Society
dc.titleAccurate Rates of the Complex Mechanisms for Growth and Dissolution of Minerals Using a Combination of Rare-Event Theories
dc.typeJournal Article
dcterms.source.volume134
dcterms.source.startPage11
dcterms.source.endPage14
dcterms.source.issn00027863
dcterms.source.titleJournal of the American Chemical Society
curtin.departmentNanochemistry Research Institute (Research Institute)
curtin.accessStatusFulltext not available


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