Submicrometric Picture of Plaster Hydration: Dynamic and Space-Resolved Raman Spectroscopy versus Kinetic Monte Carlo Simulations - Laboratoire Interfaces et Systèmes Electrochimiques Accéder directement au contenu
Article Dans Une Revue Journal of Physical Chemistry C Année : 2014

Submicrometric Picture of Plaster Hydration: Dynamic and Space-Resolved Raman Spectroscopy versus Kinetic Monte Carlo Simulations

Résumé

To propose a picture of plaster hydration at a submicrometric scale, we have developed a kinetic Monte Carlo simulation model of gypsum crystal growth. Raman spectroscopy is used to check the model and to assign physical values to the parameters. Special focus is put on the effects of increasing plaster-to-water ratio and using citric acid as an additive. The hypothesis about the autocatalytic growth of gypsum needles during the first stage of the reaction is confirmed by the correct simulation of the induction period preceding the fast growth regime. The aspect ratio of gypsum needles, defined as the ratio of needle length and width, emerges as a relevant parameter to control both dynamics and material structure. Addition of citric acid is known to produce compact gypsum crystals instead of long needles. The choice of a small aspect ratio is sufficient for the simulations to reproduce the effects of citric acid, including the slowing down of the reaction without recourse to fitting parameters. The kinetic Monte Carlo simulation model proved to be a predictive tool that could assist the rational development of novel additives and reagent treatments with the aim of producing materials with predefined properties.

Domaines

Chimie Autre
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Dates et versions

hal-01109907 , version 1 (27-01-2015)

Identifiants

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Suzanne Joiret, Françoise Pillier, Annie Lemarchand. Submicrometric Picture of Plaster Hydration: Dynamic and Space-Resolved Raman Spectroscopy versus Kinetic Monte Carlo Simulations. Journal of Physical Chemistry C, 2014, 118 (49), pp.28730-28738. ⟨10.1021/jp510114j⟩. ⟨hal-01109907⟩
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