Atomistic kinetic Monte Carlo modelling of crystal dissolution: Mechanisms and dynamics

P. Martín, H. Manzano, Jorge Sanchez Dolado

Research output: Chapter in Book/Conference proceedings/Edited volumeConference contributionScientificpeer-review

Abstract

Dissolution of minerals is a complex process that not only depends on the nature of the material, but also on its topography and the equilibrium with the solution1. In the case of cements, for instance, understanding the dissolution of alite and belite is of great importance from a technological point of view. In this sense, atomistic Kinetic Monte Carlo (KMC) simulations have been already employed in different fields of geochemistry to investigate the dissolution of materials at the nano-micro-scales. Unfortunately, current models usually assume far equilibrium conditions2,3 and fail to capture the dissolution mechanisms that take place close to chemical equilibrium between the dissolved ions in and the material. In order to account for the subtle reversible mechanisms that take place close to equilibrium, the commonly used KMC model, in which an atom in the material has a dissolving probability, is further complemented with another equivalent equation which also considers the probability of an atom from the solvent to enter the material. The method was tested in a general Kossel crystal, and to the best of our knowledge it is capable for the first time to reproduce the different mechanisms described in the literature as a function of the free energy and their dissolution flux. This is a general study applicable to any dissolving material, but with clear impact in cement materials where large changes in the free energy take place in short periods of time.
Original languageEnglish
Title of host publicationProceedings of the Symposium on Concrete Modelling
Subtitle of host publicationCONMOD2018 27-30 August 2018 – Delft, Netherlands
EditorsErik Schlangen, Geert de Schutter, Branko Šavija, Hongzhi Zhang, Claudia Romero Rodriguez
PublisherRilem
Pages47-51
VolumePRO 127
ISBN (Electronic)978-2-35158-216-9
Publication statusPublished - 2018
EventSymposium on Concrete Modelling - Delft, Netherlands
Duration: 27 Aug 201830 Aug 2018

Publication series

NameRilem proceedings
PublisherRilem
NumberPRO 127

Conference

ConferenceSymposium on Concrete Modelling
Abbreviated titleCONMOD2018
CountryNetherlands
CityDelft
Period27/08/1830/08/18

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