Estimating the activation energy of bond hydrolysis by time-resolved weighing of dissolving crystals

Abstract Bond-breaking activation energy E B is nowadays a key parameter for understanding and modeling crystal dissolution processes. However, a methodology to estimate E B based on classical dissolution experiments still does not exist. We developed a new method based on the calibration of a Kosse...

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Autores principales:	Philippe Ackerer, Arnaud Bouissonnié, Raphael di Chiara Roupert, Damien Daval
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492
Acceso en línea:	https://doaj.org/article/6a3933ba629a44558ee7b2d218b1f1de
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spelling	oai:doaj.org-article:6a3933ba629a44558ee7b2d218b1f1de2021-12-02T18:33:53ZEstimating the activation energy of bond hydrolysis by time-resolved weighing of dissolving crystals10.1038/s41529-021-00196-z2397-2106https://doaj.org/article/6a3933ba629a44558ee7b2d218b1f1de2021-09-01T00:00:00Zhttps://doi.org/10.1038/s41529-021-00196-zhttps://doaj.org/toc/2397-2106Abstract Bond-breaking activation energy E B is nowadays a key parameter for understanding and modeling crystal dissolution processes. However, a methodology to estimate E B based on classical dissolution experiments still does not exist. We developed a new method based on the calibration of a Kossel type dissolution model on measured dissolution rates obtained by mass (or volume) variations over time. The dissolution model does not depend on the geometry of the crystal surface but only on the density of the different types of sites (kink, step, terrace, bulk). The calibration method was applied to different experimental setups (flow through and batch) with different ways of estimating the dissolution rates (solute concentration in the fluid, surface topography) for calcite crystals. Despite the variety of experimental conditions, the estimated bond-breaking activation energies were very close to each other (between 31 and 35 kJ/mol) and in good agreement with ab initio calculations.Philippe AckererArnaud BouissonniéRaphael di Chiara RoupertDamien DavalNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492ENnpj Materials Degradation, Vol 5, Iss 1, Pp 1-10 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Philippe Ackerer Arnaud Bouissonnié Raphael di Chiara Roupert Damien Daval Estimating the activation energy of bond hydrolysis by time-resolved weighing of dissolving crystals
description	Abstract Bond-breaking activation energy E B is nowadays a key parameter for understanding and modeling crystal dissolution processes. However, a methodology to estimate E B based on classical dissolution experiments still does not exist. We developed a new method based on the calibration of a Kossel type dissolution model on measured dissolution rates obtained by mass (or volume) variations over time. The dissolution model does not depend on the geometry of the crystal surface but only on the density of the different types of sites (kink, step, terrace, bulk). The calibration method was applied to different experimental setups (flow through and batch) with different ways of estimating the dissolution rates (solute concentration in the fluid, surface topography) for calcite crystals. Despite the variety of experimental conditions, the estimated bond-breaking activation energies were very close to each other (between 31 and 35 kJ/mol) and in good agreement with ab initio calculations.
format	article
author	Philippe Ackerer Arnaud Bouissonnié Raphael di Chiara Roupert Damien Daval
author_facet	Philippe Ackerer Arnaud Bouissonnié Raphael di Chiara Roupert Damien Daval
author_sort	Philippe Ackerer
title	Estimating the activation energy of bond hydrolysis by time-resolved weighing of dissolving crystals
title_short	Estimating the activation energy of bond hydrolysis by time-resolved weighing of dissolving crystals
title_full	Estimating the activation energy of bond hydrolysis by time-resolved weighing of dissolving crystals
title_fullStr	Estimating the activation energy of bond hydrolysis by time-resolved weighing of dissolving crystals
title_full_unstemmed	Estimating the activation energy of bond hydrolysis by time-resolved weighing of dissolving crystals
title_sort	estimating the activation energy of bond hydrolysis by time-resolved weighing of dissolving crystals
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/6a3933ba629a44558ee7b2d218b1f1de
work_keys_str_mv	AT philippeackerer estimatingtheactivationenergyofbondhydrolysisbytimeresolvedweighingofdissolvingcrystals AT arnaudbouissonnie estimatingtheactivationenergyofbondhydrolysisbytimeresolvedweighingofdissolvingcrystals AT raphaeldichiararoupert estimatingtheactivationenergyofbondhydrolysisbytimeresolvedweighingofdissolvingcrystals AT damiendaval estimatingtheactivationenergyofbondhydrolysisbytimeresolvedweighingofdissolvingcrystals
_version_	1718377924786126848

Estimating the activation energy of bond hydrolysis by time-resolved weighing of dissolving crystals

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