Aggregation modeling of calcium carbonate particles by Monte Carlo simulation

Kadota, Kazunori; Yamamoto, Takenobu; Shimosaka, Atsuko; Shirakawa, Yoshiyuki; Hidaka, Jusuke; Kouzu, Masato

doi:10.1007/s11051-011-0635-1

Cited by 9 publications

(4 citation statements)

References 21 publications

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“…It can be observed that the particle shapes are either spindle or spherical. The spindle particles should be calcite, and the spherical particles should be vaterite. , The particle sizes are very small, with most of them smaller than 2 μm. Such types of CaCO 3 products are sufficient to be commercially used as filling agents in such materials as polymers, paper, and building materials.…”

Section: Resultsmentioning

confidence: 99%

Experimental Study of CO₂ Mineralization in Ca²⁺-Rich Aqueous Solutions Using Tributylamine as an Enhancing Medium

Liu

Wang

et al. 2014

Energy Fuels

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The feasibility of using tributylamine as a pH regulator to enhance CO 2 mineralization in Ca 2+ -rich aqueous solutions was demonstrated. The influencing factors, such as the makeup of the extraction system and the operating parameters, were investigated experimentally. With N-butyl alcohol as the diluent of tributylamine, the mineralization ratio could reach approximately 93% for an initial concentration of 3.4 g/L when the dilution ratio was 2:1 and the ratio of organic to water was 4:1. A stirring speed of 500 rpm was observed to be sufficient to ensure good mixing of organic and water phases. A rise in the reaction temperature results in a lowering of the mineralization ratio. Characterization using X-ray diffraction (XRD) and scanning electron microscopy (SEM) indicated that the precipitation product is pure CaCO 3 that is sufficiently good for use in commercial filling agents. Moreover, it was determined that Ca(OH) 2 powder acted as an excellent regenerant to turn N(C 4 H 9 ) 3 · H + in the organic phase back into tributylamine. The extraction system exhibited stable performance for acting as the enhancing medium for CO 2 mineralization reactions in Ca 2+ -rich aqueous solutions, after 11 rounds of regeneration cycles. The results of this study provide information that is relevant for practical application of this CO 2 fixation concept.

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Section: Resultsmentioning

confidence: 99%

Experimental Study of CO₂ Mineralization in Ca²⁺-Rich Aqueous Solutions Using Tributylamine as an Enhancing Medium

Liu

Wang

et al. 2014

Energy Fuels

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“…[2,5,6] It is also thought that ACC could be formed by agglomeration of the prenucleation cluster. [7][8][9] The prenucleation cluster of calcium carbonate has been observed in experiments and predicted by computer simulations. The prenucleation cluster also plays an essential role in crystallization pathways of calcium carbonate.…”

Section: Doi: 101002/crat201800075mentioning

confidence: 92%

“…The transformation from ACC to stable crystal was believed to be a dissolution–reprecipitation process by many researchers . It is also thought that ACC could be formed by agglomeration of the prenucleation cluster …”

Section: Introductionmentioning

confidence: 99%

Mechanism of Magnesium's Influence on Calcium Carbonate Crystallization: Kinetically Controlled Multistep Crystallization

Zhang

Dong

Sun

et al. 2018

Crystal Research and Technology

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Crystallization of calcium carbonate under high concentration of magnesium (Mg/Ca > 5) follows a multistep pathway that is controlled by kinetics. There is a high concentration of calcium ions (supersaturated) that stably coexisted with the amorphous calcium carbonate and monohydrocalcite in our experiments. The authors propose that most of the calcium ions in the solution existed as the prenucleation cluster that had been stabilized by the hydrated magnesium ions. The dehydration free energy barrier of magnesium is higher than that of removing hydrated magnesium ions from the prenucleation cluster. Thereby, the prenucleation cluster slowly evolves into a more ordered structure by removing the hydrated magnesium ions, which is faster than the dehydration of magnesium. In addition, the crystallization via the agglomeration of the prenucleation clusters is one of the major pathways. However, before transforming into more ordered structure with less hydrated magnesium ions, prenucleation cluster was inactive in agglomeration. Thus, the oscillation of calcium concentration is observed in the continuous feeding crystallization reactor, due to the accumulation of active prenucleation cluster before rapid crystallization happened in the solution.

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“…The modeling of aggregation phenomena provides more complete data regarding the geometrical and morphological characteristics of the aggregates, since the 3D geometry of the latter is known, with the exception of the population balance models, which does not allow for 3D visualization of the aggregates, thus preventing 2D projection images from being generated and measured. Numerous techniques exist outside of population balance models, such as molecular dynamics (Dong et al, 2017;Zheleznyakova, 2021), stochastic processes such as Monte-Carlo (Schmid et al, 2004;Kadota et al, 2011;Hussain et al, 2014;Ono et al, 2015;Morán et al, 2020;Shen et al, 2021), Langevin equations (Henry et al, 2013;Lazzari et al, 2016), and, in a more general way, all techniques based on the framework of Discrete Elements Methods (DEM) (Shyshko and Mechtcherine, 2013;Spettl et al, 2015;Deng and Davé, 2017;Zhang et al, 2018;Shi et al, 2020). Morán et al (2020) provide in their introduction a fairly complete picture of the models available for simulating nano-particles agglomerates, each of them allowing to model different characteristics of the aggregates, whether it is their shape or size.…”

Section: Introductionmentioning

confidence: 99%

GRAPE: A Stochastic Geometrical 3D Model for Aggregates of Particles With Tunable 2D Morphological Projected Properties

2023

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The main goal of this paper is to propose a method for the 3D morphological characterization of compact aggregates using 2D image analysis. The problem at hand is the 3D morphometric characterization of latex nanoparticle aggregates. The only available information is 2D projection images of these aggregates, one projection per aggregate. In this context, a method to estimate the 3D morphological characteristics of an aggregate such as the Volume, Surface Area or Solidity from a single projection is proposed. This method is based on a stochastic geometric model called GRAPE (Geometrical Random Aggregation of Particles Emulation) and requires some strong assumptions, and in particular prior estimation of the volume. The model is based on an iterative packing of spheres of identical radii. For each iteration, a fitting function allows to reach objectives corresponding to the desired 2D properties (Area, Perimeter, Aspect Ratio, ...). In order to implement the method, an optimization process must be performed on two parameters of the model: the radius of the elementary particles r and an overlapping distance di. As a validation, this process will be applied to synthetic aggregates, themselves generated from the GRAPE model, then to a population of 104 synthetic aggregates, and finally to 3D printed aggregates whose 3D morphological properties are known thanks to an STL file, and whose projected images have been produced using a morphogranulometer. The results obtained show an excellent approximation of 2D properties by the GRAPE model, and very good results for 3D properties, with less than 5% error on average and less than 2% error in most cases.

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Aggregation modeling of calcium carbonate particles by Monte Carlo simulation

Cited by 9 publications

References 21 publications

Experimental Study of CO₂ Mineralization in Ca²⁺-Rich Aqueous Solutions Using Tributylamine as an Enhancing Medium

Experimental Study of CO₂ Mineralization in Ca²⁺-Rich Aqueous Solutions Using Tributylamine as an Enhancing Medium

Mechanism of Magnesium's Influence on Calcium Carbonate Crystallization: Kinetically Controlled Multistep Crystallization

GRAPE: A Stochastic Geometrical 3D Model for Aggregates of Particles With Tunable 2D Morphological Projected Properties

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Aggregation modeling of calcium carbonate particles by Monte Carlo simulation

Cited by 9 publications

References 21 publications

Experimental Study of CO2 Mineralization in Ca2+-Rich Aqueous Solutions Using Tributylamine as an Enhancing Medium

Experimental Study of CO2 Mineralization in Ca2+-Rich Aqueous Solutions Using Tributylamine as an Enhancing Medium

Mechanism of Magnesium's Influence on Calcium Carbonate Crystallization: Kinetically Controlled Multistep Crystallization

GRAPE: A Stochastic Geometrical 3D Model for Aggregates of Particles With Tunable 2D Morphological Projected Properties

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Experimental Study of CO₂ Mineralization in Ca²⁺-Rich Aqueous Solutions Using Tributylamine as an Enhancing Medium

Experimental Study of CO₂ Mineralization in Ca²⁺-Rich Aqueous Solutions Using Tributylamine as an Enhancing Medium