Mechanisms and Dynamics of Mineral Dissolution: A New Kinetic Monte Carlo Model: A New Kinetic Monte Carlo Model
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2019-10-01
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Abstract
Mineral dissolution is a fundamental process in geochemistry and materials science. It is controlled by the complex interplay of atomic level mechanisms like adatoms and terraces removal, pit opening, and spontaneous vacancy creation that can be gradually activated at different energies.
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Publisher Copyright: © 2019 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
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Geochemistry , Mineral dissolution , Materials science , Gibbs free energy , Kinetic Monte Carlo , Transition state theory , Geochemistry , Mineral dissolution , Materials science , Gibbs free energy , Kinetic Monte Carlo , Transition state theory , Statistics and Probability , Numerical Analysis , Modeling and Simulation , Multidisciplinary , Funding Info , This work was done under the umbrella of the Basque Country Initiative for Cement and Concrete Research (BASKRETE), and supported by the ELKARTEK and EMAITEK programs of the Basque Country Government. J.S.D. acknowledges the funding from the Spanish Ministry of Economy, Industry and Competitiveness (project Ref-201860I057) and the Spanish Ministry of Science, Innovation and Universities (project Ref RTI2018-098554- B-I00). P.M. acknowledges support from the Ph.D. scholarship Tecnalia Research & Innovation’s grant. All the simulations have been carried out at the high performance computing service of Basque Country i2basque. , This work was done under the umbrella of the Basque Country Initiative for Cement and Concrete Research (BASKRETE), and supported by the ELKARTEK and EMAITEK programs of the Basque Country Government. J.S.D. acknowledges the funding from the Spanish Ministry of Economy, Industry and Competitiveness (project Ref-201860I057) and the Spanish Ministry of Science, Innovation and Universities (project Ref RTI2018-098554- B-I00). P.M. acknowledges support from the Ph.D. scholarship Tecnalia Research & Innovation’s grant. All the simulations have been carried out at the high performance computing service of Basque Country i2basque.
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Martin , P , Manzano , H & Dolado , J S 2019 , ' Mechanisms and Dynamics of Mineral Dissolution: A New Kinetic Monte Carlo Model : A New Kinetic Monte Carlo Model ' , Advanced Theory and Simulations , vol. 2 , no. 10 , 1900114 , pp. 1900114 . https://doi.org/10.1002/adts.201900114