Nucleation, growth and ageing scenarios in closed systems I: A unified mathematical framework for precipitation, condensation and crystallization

Noguera, Claudine; Fritz, Bertrand; Clément, Alain; Baronnet, Alain

doi:10.1016/j.jcrysgro.2006.08.049

Cited by 29 publications

(29 citation statements)

References 28 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…Our simulation of amorphous silica precipitation relies on the theoretical approach of nucleation, growth and/or dissolution of particles of fixed composition in aqueous solutions, that we have previously developed and which is embedded in the NANOKIN code [27][28][29] . It includes a full treatment of speciation processes in the aqueous solution according to published data base 31,32 , and a full account of nucleation and growth processes during the formation of new particles.…”

Section: Methodsmentioning

confidence: 99%

“…In the present computational approach, we demonstrate that use of the classical nucleation theory and of a size dependent growth law, as embedded in the NANOKIN code [27][28][29][30] , allows a quantitative description of precipitation occurring under largely different experimental conditions : pre-established initial supersaturation 4 , supersaturation reached by neutralization of a high-pH silica solution 9 or by fast cooling 10 . In particular, we are able to discard the hypothesis of an induction time as an explanation for the plateaus observed in the saturation curves in these experiments.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Precipitation mechanism of amorphous silica nanoparticles: A simulation approach

Noguera

Fritz

Clément

2015

Journal of Colloid and Interface Science

Self Cite

View full text Add to dashboard Cite

Hypothesis: Despite its importance in numerous industrial and natural processes, many unsolved questions remain regarding the mechanism of silica precipitation in aqueous solutions: order of the reaction, role of silica oligomers, existence of an induction time and characteristics of the particle population. This may be traced back, in past models, to the lack of account of the first stages of nucleation, size dependence of the growth law, and full particle population.Computational method: A microscopic description of the nucleation and growth of amorphous silica nanoparticles is achieved which reproduces a large set of experimental measurements, under various thermodynamic conditions. The time evolution of the solution supersaturation and of the precipitate characteristics is established.Findings : A growth law of order 6 allows reproducing experimental results, without being correlated to the presence of silica oligomers in the aqueous solution. The saturation plateaus are shown not to be due to an induction period. The characteristics of the particle population are more complex than assumed by simple precipitation models (Johnson-Mehl-Avrami-Kolmogorov or Chronomal models) and strongly depend on how supersaturation is reached. Such a microscopic approach thus proves to be well suited to elucidate the mechanism of nanoparticle formation in natural and industrial contexts.

show abstract

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Precipitation mechanism of amorphous silica nanoparticles: A simulation approach

Noguera

Fritz

Clément

2015

Journal of Colloid and Interface Science

Self Cite

View full text Add to dashboard Cite

show abstract

“…The PBE uses a corrected homogeneous birth model to nucleate particles at a given critical radius . The growth term used is a simple bulk diffusion growth at high supersaturation, and kinetically limited growth at low supersaturation with a correction for Ostwald ripening included in both terms . A term for the aggregation of the particles is also included, with a correction for collision efficiency .…”

Section: Theory and Setupmentioning

confidence: 99%

A numerical comparison of precipitating turbulent flows between large‐eddy simulation and one‐dimensional turbulence

et al. 2015

View full text Add to dashboard Cite

This study presents the results of computational fluid dynamics simulations of a multiphase, reacting, turbulent mixing layer in an idealized geometry. The purpose is to compare large-eddy simulation (LES) to one-dimensional turbulence (ODT) and examine the trends of the flow under differing mixing conditions. Aqueous streams are mixed together to precipitate polymorphs of calcium carbonate. The polymorphs of calcium carbonate are tracked numerically using population balance equations (PBE). Each PBE contains all of the relevant physical models to track the particle evolution including nucleation, growth, and aggregation. A simple subgrid mixing model that is convenient for use with PBEs was implemented in the LES code. The higher spatial resolution achievable with ODT allowed an investigation on the effect of resolution on the mixing-model error. The Reynolds number of the flow is varied and is shown to cause a decrease in average particle sizes with higher mixing rates. V C 2015 American Institute of Chemical Engineers AIChE J, 61: [3185][3186][3187][3188][3189][3190][3191][3192][3193][3194][3195][3196][3197] 2015

show abstract

“…The critical nuclei are in unstable equilibrium with the surrounding phase since DG j is maximum, not minimum. Their size is equal to (Noguera et al, 2006a):…”

Section: Three-dimensional Nucleation and Growthmentioning

confidence: 99%

Simulation of the nucleation and growth of simple clay minerals in weathering processes: The NANOKIN code

Fritz

Clément

Amal

et al. 2009

Geochimica et Cosmochimica Acta

Self Cite

View full text Add to dashboard Cite

Nucleation, growth and ageing scenarios in closed systems I: A unified mathematical framework for precipitation, condensation and crystallization

Cited by 29 publications

References 28 publications

Precipitation mechanism of amorphous silica nanoparticles: A simulation approach

Precipitation mechanism of amorphous silica nanoparticles: A simulation approach

A numerical comparison of precipitating turbulent flows between large‐eddy simulation and one‐dimensional turbulence

Simulation of the nucleation and growth of simple clay minerals in weathering processes: The NANOKIN code

Contact Info

Product

Resources

About