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Testing the hypothesis that solvent exchange limits the rates of calcite growth and dissolution.
Rampal, Nikhil; Wang, Hsiu-Wen; Brady, Alexander B; Borreguero, Jose M; Biriukov, Denys; Mamontov, Eugene; Stack, Andrew G.
Afiliación
  • Rampal N; Chemical Sciences Division, Oak Ridge National Laboratory Oak Ridge TN 37831 USA stackag@ornl.gov rampaln@ornl.gov wangh3@ornl.gov.
  • Wang HW; Department of Chemical Engineering, Columbia University New York NY 10027 USA.
  • Brady AB; Chemical Sciences Division, Oak Ridge National Laboratory Oak Ridge TN 37831 USA stackag@ornl.gov rampaln@ornl.gov wangh3@ornl.gov.
  • Borreguero JM; Chemical Sciences Division, Oak Ridge National Laboratory Oak Ridge TN 37831 USA stackag@ornl.gov rampaln@ornl.gov wangh3@ornl.gov.
  • Biriukov D; Computer Science and Mathematics Division, Oak Ridge National Laboratory Oak Ridge TN 37831 USA.
  • Mamontov E; Central European Institute of Technology, Masaryk University Kamenice 5 625 00 Brno Czech Republic.
  • Stack AG; Neutron Sciences Division, Oak Ridge National Laboratory Oak Ridge TN 37831 USA.
RSC Adv ; 14(22): 15743-15754, 2024 May 10.
Article en En | MEDLINE | ID: mdl-38746847
ABSTRACT
It is established that the rates of solvent exchange at interfaces correlate with the rates of a number of mineral reactions, including growth, dissolution and ion sorption. To test if solvent exchange is limiting these rates, quasi-elastic neutron scattering (QENS) is used here to benchmark classical molecular dynamics (CMD) simulations of water bound to nanoparticulate calcite. Four distributions of solvent exchanges are found with residence times of 8.9 ps for water bound to calcium sites, 14 ps for that bound to carbonate sites and 16.7 and 85.1 ps for two bound waters in a shared calcium-carbonate conformation. By comparing rates and activation energies, it is found that solvent exchange limits reaction rates neither for growth nor dissolution, likely due to the necessity to form intermediate states during ion sorption. However, solvent exchange forms the ceiling for reaction rates and yields insight into more complex reaction pathways.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: RSC Adv Año: 2024 Tipo del documento: Article Pais de publicación: Reino Unido
Texto completo
Añadir a Mi BVS
Imprimir
XML
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: RSC Adv Año: 2024 Tipo del documento: Article Pais de publicación: Reino Unido