2009
DOI: 10.1016/j.jcis.2009.09.005
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A thermodynamic solution model for calcium carbonate: Towards an understanding of multi-equilibria precipitation pathways

Abstract: a b s t r a c tThermodynamic solubility calculations are normally only related to thermodynamic equilibria in solution. In this paper, we extend the use of such solubility calculations to help elucidate possible precipitation reaction pathways during the entire reaction. We also estimate the interfacial energy of particles using only solubility data by a modification of Mersmann's approach. We have carried this out by considering precipitation reactions as a succession of small quasi-equilibrium states. Thus p… Show more

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Cited by 32 publications
(44 citation statements)
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“…Even stable surfaces such as the ð1 0 1 4Þ surface have been shown to reconstruct in moist air via pit formation and film growth [57], making it reasonable to consider defective stepped surfaces in our simulations. In order to have an estimate of the number of carbonate groups to be removed, experimental zeta-potential measurements (À13 mV) at low CO 2 partial pressure [58] were considered and the surface charge density u calculated via the surface potential w as given by [59].…”
Section: Resultsmentioning
confidence: 99%
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“…Even stable surfaces such as the ð1 0 1 4Þ surface have been shown to reconstruct in moist air via pit formation and film growth [57], making it reasonable to consider defective stepped surfaces in our simulations. In order to have an estimate of the number of carbonate groups to be removed, experimental zeta-potential measurements (À13 mV) at low CO 2 partial pressure [58] were considered and the surface charge density u calculated via the surface potential w as given by [59].…”
Section: Resultsmentioning
confidence: 99%
“…To replicate the experimental zeta potential [58], 4-5 carbonate groups have to be removed per simulation box with a surface measuring about 25 Â 27 Å. An acute step with five carbonate vacancies was created by subsequent removal of CO 2À 3 groups followed by equilibration for 0.5 ns after each removal.…”
Section: Resultsmentioning
confidence: 99%
“…Results were analyzed using thermodynamic solubility calculations developed by Donnet et al 29 All equilibria were solved simultaneously considering the activity of each species in solution. This approach allows the calculation of reaction progress, crystallite size, and surface charge from experimentally measured pH values as a function of time.…”
Section: Methodsmentioning
confidence: 99%
“…With a higher amount of PAA giving a higher number of calcite seeds, the final crystallite size should be smaller if growth of the calcite is uniquely on the seeds. This evolution can be calculated from our thermodynamic model 29 and advancement of reaction (from the pH evolution) and is shown in Figure 7. We report the simulated size of calcite by considering the number of calcite seeds of 11 × 10 15 dm -3 with 0.0100 wt % of PAA, and 4 × 10 15 dm -3 with 0.0010 wt % of PAA.…”
Section: Second Stage: Calcite Growth On Seedsmentioning
confidence: 99%
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