Mineralization of CO2 in hydrated calcium Montmorillonite

Wenyi Yang and A. Zaoui

Physica A: Statistical Mechanics and its Applications, 2016, vol. 464, issue C, 191-197

Abstract: We perform here a theoretical study based on both Monte Carlo and Molecular dynamic simulations in order to investigate CO2 mineral carbonation in hydrated calcium Montmorillonite (Ca-MMT). Thermodynamical, structural and dynamical properties have been evaluated in order to understand the mineral carbonation characteristics of CO2 in Ca-MMT. To simulate the behavior of CO2 through mineral carbonation, we consider calcium Montmorillonite clays at equilibrium with H2O-CO2-H3O+-CO32− mixture under different hydration and different CO32− concentration. Radial distribution function results indicate that average calcium–oxygen (CO32−) distance is about 2.275 Å, which is rather short because of the charge attraction. These carbonation reactions produce the stable limestone. The carbonation energy for different CO32− concentrations is calculated at different temperatures varying from 280 K to 460 K, gradually with 20 K. The calculated diffusion coefficient indicates that the diffusion of calcium ions decreases with CO32− concentrations. Finally, the obtained mineralization energy was found in increase with carbonate concentration and burial depth.

Keywords: CO2; Mineralization; Thermodynamics properties; Dynamical properties; Molecular dynamics; Monte Carlo (search for similar items in EconPapers)
Date: 2016
References: View complete reference list from CitEc
Citations: View citations in EconPapers (1)

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Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:464:y:2016:i:c:p:191-197

DOI: 10.1016/j.physa.2016.07.074

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