The role of diffusion in the nucleation of calcium carbonate

doi:10.1016/j.cjche.2021.03.039

中国化学工程学报 ›› 2022, Vol. 43 ›› Issue (3): 275-281.DOI: 10.1016/j.cjche.2021.03.039

The role of diffusion in the nucleation of calcium carbonate

Xiangyu Dou^1,2,3, Haoyang Huang^1,2, Yongsheng Han^1,2

1. State Key Laboratory of Multiphase Complex Systems, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, China;
2. School of Chemical Engineering, University of Chinese Academy of Sciences, Beijing 100049, China;
3. College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China

收稿日期:2020-09-27 修回日期:2021-01-04 出版日期:2022-03-28 发布日期:2022-04-28
通讯作者: Yongsheng Han,E-mail:yshan@ipe.ac.cn
基金资助:
The financial support from National Natural Science Foundation of China (91934302, 21978298, U1862117) and the Innovation Academy for Green Manufacture, Chinese Academy of Sciences (IAGM-2019-A13) is warmly appreciated. This study was supported by the project from the State Key Laboratory of Multiphase Complex Systems (MPCS-2017-A-01) and the MPCS Facility Upgradation Program. We thank Dr. Ying Ren, Dr. Wei Chen and Dr. Chengxiang Li for their discussion to this work.

The role of diffusion in the nucleation of calcium carbonate

Xiangyu Dou^1,2,3, Haoyang Huang^1,2, Yongsheng Han^1,2

1. State Key Laboratory of Multiphase Complex Systems, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, China;
2. School of Chemical Engineering, University of Chinese Academy of Sciences, Beijing 100049, China;
3. College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China

Received:2020-09-27 Revised:2021-01-04 Online:2022-03-28 Published:2022-04-28
Contact: Yongsheng Han,E-mail:yshan@ipe.ac.cn
Supported by:
The financial support from National Natural Science Foundation of China (91934302, 21978298, U1862117) and the Innovation Academy for Green Manufacture, Chinese Academy of Sciences (IAGM-2019-A13) is warmly appreciated. This study was supported by the project from the State Key Laboratory of Multiphase Complex Systems (MPCS-2017-A-01) and the MPCS Facility Upgradation Program. We thank Dr. Ying Ren, Dr. Wei Chen and Dr. Chengxiang Li for their discussion to this work.

摘要/Abstract

摘要： Nucleation widely exists in nature, from cloud formation to haze generation. The classical nucleation theory (CNT) was created to describe the nucleation process, but it fails to predict many experimental phenomena due to the short consideration of nanoscale phenomena and macroscale dynamics. Although the attachment and detachment of monomers are considered in the developed model of nucleation, the diffusion of chemicals in the bulk is not valued as supersaturation in the nucleation process so far. Here we employ simulation and experimental approaches to investigate how the diffusion of ions affects the nucleation of calcium carbonate. The diffusion of ions is regulated by the viscosity of solvents and the sonication imposed on the solution. It is found that the nucleation rates increased exponentially with the diffusion coefficient of ions, which is beyond the prediction of CNT. This abnormal finding might be ascribed to the involvement of cluster aggregation in the nucleation of calcium carbonate. This study highlights the significance of chemical diffusion in the nucleation process, which may help to revise the nucleation theory and develop solutions for the rational synthesis of materials, as well as for the control of air pollution.

关键词: Calcium carbonate, Nucleation, Simulation, Diffusion, Dynamics

Abstract: Nucleation widely exists in nature, from cloud formation to haze generation. The classical nucleation theory (CNT) was created to describe the nucleation process, but it fails to predict many experimental phenomena due to the short consideration of nanoscale phenomena and macroscale dynamics. Although the attachment and detachment of monomers are considered in the developed model of nucleation, the diffusion of chemicals in the bulk is not valued as supersaturation in the nucleation process so far. Here we employ simulation and experimental approaches to investigate how the diffusion of ions affects the nucleation of calcium carbonate. The diffusion of ions is regulated by the viscosity of solvents and the sonication imposed on the solution. It is found that the nucleation rates increased exponentially with the diffusion coefficient of ions, which is beyond the prediction of CNT. This abnormal finding might be ascribed to the involvement of cluster aggregation in the nucleation of calcium carbonate. This study highlights the significance of chemical diffusion in the nucleation process, which may help to revise the nucleation theory and develop solutions for the rational synthesis of materials, as well as for the control of air pollution.

Key words: Calcium carbonate, Nucleation, Simulation, Diffusion, Dynamics

Xiangyu Dou, Haoyang Huang, Yongsheng Han. The role of diffusion in the nucleation of calcium carbonate[J]. 中国化学工程学报, 2022, 43(3): 275-281.

Xiangyu Dou, Haoyang Huang, Yongsheng Han. The role of diffusion in the nucleation of calcium carbonate[J]. Chinese Journal of Chemical Engineering, 2022, 43(3): 275-281.

参考文献

[1] J. Lee, J. Yang, S.G. Kwon, T. Hyeon, Nonclassical nucleation and growth of inorganic nanoparticles, Nat. Rev. Mater. 1 (8) (2016) 1-16
[2] T. Lapidot, O.K. Matar, J.Y.Y. Heng, Calcium sulphate crystallisation in the presence of mesoporous silica particles:Experiments and population balance modelling, Chem. Eng. Sci. 202 (2019) 238-249
[3] J.Y. Weng, Y.P. Huang, D.L. Hao, Y.H. Ji, Recent advances of pharmaceutical crystallization theories, Chin. J. Chem. Eng. 28 (4) (2020) 935-948
[4] A.F. Wallace, L.O. Hedges, A. Fernandez-Martinez, P. Raiteri, J.D. Gale, G.A. Waychunas, S. Whitelam, J.F. Banfield, J.J. De Yoreo, Microscopic evidence for liquid-liquid separation in supersaturated CaCO₃ solutions, Science 341 (6148) (2013) 885-889
[5] W.H. Sun, S. Jayaraman, W. Chen, K.A. Persson, G. Ceder, Nucleation of metastable aragonite CaCO₃ in seawater, Proc Natl Acad Sci USA 112 (11) (2015) 3199-3204
[6] P. Raiteri, J.D. Gale, Water is the key to nonclassical nucleation of amorphous calcium carbonate, J Am Chem Soc 132 (49) (2010) 17623-17634
[7] C. Lindenberg, M. Mazzotti, Continuous precipitation of L-asparagine monohydrate in a micromixer:Estimation of nucleation and growth kinetics, AIChE J. 57 (4) (2011) 942-950
[8] J.J. Chen, E.B. Zhu, J. Liu, S. Zhang, Z.Y. Lin, X.F. Duan, H. Heinz, Y. Huang, J.J. De Yoreo, Building two-dimensional materials one row at a time:Avoiding the nucleation barrier, Science 362 (6419) (2018) 1135-1139
[9] K.P. Hapgood, J.D. Litster, R. Smith, Nucleation regime map for liquid bound granules, AIChE J. 49 (2) (2003) 350-361
[10] K.H. Yu, T. Xu, X. Wu, W. Wang, H. Zhang, Q.B. Zhang, L.P. Tang, L.T. Sun, In situ observation of crystalline silicon growth from SiO₂ at atomic scale, Research (Wash D C) 2019 (2019) 3289247
[11] G.K. Schenter, S.M. Kathmann, B.C. Garrett, Dynamical nucleation theory:a new molecular approach to vapor-liquid nucleation, Phys. Rev. Lett. 82 (17) (1999) 3484
[12] S.M. Kathmann, G.K. Schenter, B.C. Garrett, Dynamical nucleation theory, in:B.N. Hale, M. Kulmala (Eds.) Nucleation and Atmospheric Aerosols(2000)197-200
[13] M. Vazquez-Pufleau, M. Yamane, Relative kinetics of nucleation and condensation of silane pyrolysis in a helium atmosphere provide mechanistic insight in the initial stages of particle formation and growth, Chem. Eng. Sci. 211 (2020) 115230
[14] S. Luo, Z.S. Wei, D.D. Dionysiou, R. Spinney, W.P. Hu, L.Y. Chai, Z.H. Yang, T.T. Ye, R.Y. Xiao, Mechanistic insight into reactivity of sulfate radical with aromatic contaminants through single-electron transfer pathway, Chem. Eng. J. 327 (2017) 1056-1065
[15] D. Reguera, H. Reiss, Extended modified liquid drop-dynamical nucleation theory (EMLD-DNT) approach to nucleation:a new theory, J. Phys. Chem. B 108 (51) (2004) 19831-19842
[16] J. Wedekind, J. Wölk, D. Reguera, R. Strey, Nucleation rate isotherms of argon from molecular dynamics simulations, J Chem Phys 127 (15) (2007) 154515
[17] T. Liu, X.Y. Dou, Y.H. Xu, Y.J. Chen, Y.S. Han, In situ investigation of dynamic silver crystallization driven by chemical reaction and diffusion, Research (Wash D C) 2020 (2020) 4370817
[18] N.E. Zimmermann, B. Vorselaars, D. Quigley, B. Peters, Nucleation of NaCl from aqueous solution:critical sizes, ion-attachment kinetics, and rates, J Am Chem Soc 137 (41) (2015) 13352-13361
[19] T. Meincke, H.X. Bao, L. Pflug, M. Stingl, R.N. Klupp Taylor, Heterogeneous nucleation and surface conformal growth of silver nanocoatings on colloidal silica in a continuous flow static T-mixer, Chem. Eng. J. 308 (2017) 89-100
[20] J.Y. Mo, R.D. Groot, G. McCartney, E.Y. Guo, J. Bent, G. van Dalen, P. Schuetz, P. Rockett, P.D. Lee, Ice crystal coarsening in ice cream during cooling:a comparison of theory and experiment, Crystals 9 (6) (2019) 321
[21] W.Q. Huang, L.R. Cai, H.F. Dang, Z. Jiao, H.B. Fan, F.L. Cheng, Review on formation mechanism analysis method and control strategy of urban haze in China, Chin. J. Chem. Eng. 27 (7) (2019) 1572-1577
[22] S.Y. Liu, J.C. Chai, X.N. Yang, Β-diketones at water/supercritical CO₂ interface:a molecular dynamics simulation, Chin. J. Chem. Eng. (2009) 17(6)990-998
[23] W.L. Jorgensen, D.S. Maxwell, J. Tirado-Rives, Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids, J. Am. Chem. Soc. 118 (45) (1996) 11225-11236
[24] R.A.Buckingham, The classical equation of state of gaseous helium, neon and argonProc. Royal Soc. Lond. Ser. A Math. Phys. Sci. 168 (933) (1938) 264-283
[25] P. Raiteri, J.D. Gale, D. Quigley, P. Mark Rodger, Derivation of an accurate force-field for simulating the growth of calcium carbonate from aqueous solution:a new model for the calcite?water interface, J. Phys. Chem. C 114 (13) (2010) 5997-6010
[26] S.A. Davari, D. Mukherjee, Kinetic Monte Carlo simulation for homogeneous nucleation of metal nanoparticles during vapor phase synthesis, AIChE J. 64 (1) (2018) 18-28
[27] M.X. Gu, H.F. Shi, K. Ling, A. Lv, K.W. Huang, M. Singh, H. Wang, L. Gu, W. Yao, Z.F. An, H.L. Ma, W. Huang, Polymorphism-dependent dynamic ultralong organic phosphorescence, Research (Wash D C) 2020 (2020) 8183450
[28] X.Q. Wang, S.Y. Li, L. Zhao, C.M. Xu, J.S. Gao, A DFT and TD-DFT study on electronic structures and UV-spectra properties of octaethyl-porphyrin with different central metals (Ni, V, Cu, Co), Chin. J. Chem. Eng. 28 (2) (2020) 532-540
[29] S. Plimpton, Fast parallel algorithms for short-range molecular dynamics, J. Comput. Phys. 117 (1) (1995) 1-19
[30] J. Xu, X.W. Wang, X.F. He, Y. Ren, W. Ge, J.H. Li, Application of the Mole-8.5 supercomputer:Probing the whole influenza virion at the atomic level, Chin. Sci. Bull. 56 (20) (2011) 2114-2118
[31] Q. Li, S. Tan, L.L. Li, Y.Y. Lu, Y. He, Understanding the molecular mechanism of pulse current charging for stable lithium-metal batteries, Sci Adv 3 (7) (2017) e1701246. DOI:10.1126/sciadv.1701246
[32] D.A. Jahn, F.O. Akinkunmi, N. Giovambattista, Effects of temperature on the properties of glycerol:A computer simulation study of five different force fields, J Phys Chem B 118 (38) (2014) 11284-11294
[33] L.S. Dodda, J.Z. Vilseck, J. Tirado-Rives, W.L. Jorgensen, 1.14^*CM1A-LBCC:localized bond-charge corrected CM1A charges for condensed-phase simulations, J Phys Chem B 121 (15) (2017) 3864-3870
[34] L. Negadi, B. Feddal-Benabed, I. Bahadur, J. Saab, M. Zaoui-Djelloul-daouadji, D. Ramjugernath, A. Negadi, Effect of temperature on density, sound velocity, and their derived properties for the binary systems glycerol with water or alcohols, J. Chem. Thermodyn. 109 (2017) 124-136
[35] X.Y. Dou, Y.X. Chen, Y.S. Han, Modification of glycerol force Field for simulating silver nucleation under a diffusion limited condition, Colloids Surfaces A:Physicochem. Eng. Aspects 592 (2020) 124574
[36] T.W. Sirk, S. Moore, E.F. Brown, Characteristics of thermal conductivity in classical water models, J Chem Phys 138 (6) (2013) 064505
[37] Z. Kolská, M. Černoušek, M. Staszek, J. Leitner, V. Švorčík, Study of binary system glycerine-water and its colloidal samples of silver nanoparticles, J. Mol. Liq. 218 (2016) 363-372
[38] P. Wirnsberger, D. Frenkel, C. Dellago, An enhanced version of the heat exchange algorithm with excellent energy conservation properties, J. Chem. Phys. 143 (12) (2015) 124104
[39] N. Kalantar, D. Segal, Mean first-passage time and steady-state transfer rate in classical chains, J. Phys. Chem. C 123 (2) (2019) 1021-1031
[40] A. Dominguez, A. Fernandez, N. Gonzalez, E. Iglesias, L. Montenegro, Determination of critical micelle concentration of some surfactants by three techniques, J. Chem. Educ. 74 (10) (1997) 1227
[41] H. Wang, Q. Lin, X.Y. Dou, T. Yang, Y.S. Han, A different view of solvent effects in crystallization, Crystals 7 (12) (2017) 357
[42] M.A. Rohrdanz, W.W. Zheng, M. Maggioni, C. Clementi, Determination of reaction coordinates via locally scaled diffusion map, J Chem Phys 134 (12) (2011) 124116
[43] N. Lyczko, F. Espitalier, O. Louisnard, J. Schwartzentruber, Effect of ultrasound on the induction time and the metastable zone widths of potassium sulphate, Chem. Eng. J. 86 (3) (2002) 233-241

The role of diffusion in the nucleation of calcium carbonate

The role of diffusion in the nucleation of calcium carbonate

PDF (PC)

可视化

摘要/Abstract

引用本文

使用本文

参考文献

相关文章 15

编辑推荐

Metrics

本文评价

[1]	Ming Liu, Ying Li, Rui Wang, Guoqiang Shao, Pengpeng Lv, Jun Li, Qingshan Zhu. Uniform deposition of ultra-thin TiO₂ film on mica substrate by atmospheric pressure chemical vapor deposition: Effect of precursor concentration[J]. 中国化学工程学报, 2023, 60(8): 99-107.
[2]	Xingjuan Liang, Dehua Xu, Zhengjuan Yan, Jingxu Yang, Xinlong Wang, Zhiye Zhang, Jingli Wu, Honggang Zhen. Solid-liquid phase equilibrium for the system ammonium polyphosphate-urea ammonium nitrate-potassium chloride-water at 273.2 K[J]. 中国化学工程学报, 2023, 60(8): 131-142.
[3]	Eileen Katherine Coronado-Aldana, Cindy Lizeth Ferreira-Salazar, Nubia Yineth Piñeros-Castro, Rubén Vázquez-Medina, Felipe A. Perdomo. Thermodynamic analysis, synthesis, characterization, and evaluation of 1-ethyl-3-methylimidazolium chloride: Study of its effect on pretreated rice husk[J]. 中国化学工程学报, 2023, 60(8): 143-154.
[4]	Xinxin Li, Hongwei Shao, Shichao Zhang, Yong Li, Jingjing Gu, Qiang Huang, Jin Ran. Two dimensional MoS₂ finding its way towards constructing high-performance alkaline recovery membranes[J]. 中国化学工程学报, 2023, 60(8): 155-164.
[5]	Jiahao Xing, Huaizhi Han, Ruitian Yu, Wen Luo. Numerical simulation of flow and heat transfer of n-decane in sub-millimeter spiral tube at supercritical pressure[J]. 中国化学工程学报, 2023, 60(8): 173-185.
[6]	Jindong Dai, Chi Zhai, Jiali Ai, Guangren Yu, Haichao Lv, Wei Sun, Yongzhong Liu. A cellular automata framework for porous electrode reconstruction and reaction-diffusion simulation[J]. 中国化学工程学报, 2023, 60(8): 262-274.
[7]	Lijuan Zhao, Zhe Tan, Xiaoguang Zhang, Qijun Zhang, Wei Wang, Qiang Deng, Jie Ma, De'an Pan. Research on process modeling and simulation of spent lead paste desulfurization enhanced reactor[J]. 中国化学工程学报, 2023, 60(8): 293-303.
[8]	Chaoqun Wu, Xun Liu, Fujun Yao, Xin Yang, Yan Wang, Wenyuan Hu. Crystalline-magnetism action in biomimetic mineralization of calcium carbonate[J]. 中国化学工程学报, 2023, 59(7): 146-152.
[9]	Jian Han, Xinhua Liu, Shanwei Hu, Nan Zhang, Jingjing Wang, Bin Liang. Optimization of decoupling combustion characteristics of coal briquettes and biomass pellets in household stoves[J]. 中国化学工程学报, 2023, 59(7): 182-192.
[10]	Yun-Zhang Liu, Lu-Yao Zhang, Dan He, Li-Zhen Chen, Zi-Shuai Xu, Jian-Long Wang. Solubility measurement, correlation and thermodynamic properties of 2, 3, 4-trichloro-1, 5-dinitrobenzene in fifteen mono-solvents at temperatures from 278.15 to 323.15 K[J]. 中国化学工程学报, 2023, 58(6): 224-233.
[11]	Xinyu Liu, Hongliang Sheng, Song He, Chunhua Du, Yuansheng Ma, Chichi Ruan, Chunxiang He, Huaming Dai, Yajun Huang, Yuelei Pan. Insight into pyrolysis of hydrophobic silica aerogels: Kinetics, reaction mechanism and effect on the aerogels[J]. 中国化学工程学报, 2023, 58(6): 266-281.
[12]	Jianhui Zhou, Xin Lai, Jianfeng Hu, Haijie Qi, Shan Liu, Zhengguo Zhang. Design of a graphene oxide@melamine foam/polyaniline@erythritol composite phase change material for thermal energy storage[J]. 中国化学工程学报, 2023, 58(6): 282-290.
[13]	Wende Tian, Jiawei Zhang, Zhe Cui, Haoran Zhang, Bin Liu. Microscopic mechanism study and process optimization of dimethyl carbonate production coupled biomass chemical looping gasification system[J]. 中国化学工程学报, 2023, 58(6): 291-305.
[14]	Huan-Huan Yin, Yin-Lei Han, Xiao Yan, Yi-Xin Guan. Proanthocyanidins prevent tau protein aggregation and disintegrate tau filaments[J]. 中国化学工程学报, 2023, 57(5): 63-71.
[15]	Jixiang Liu, Xin Zhou, Gengfei Yang, Hui Zhao, Zhibo Zhang, Xiang Feng, Hao Yan, Yibin Liu, Xiaobo Chen, Chaohe Yang. Conceptual carbon-reduction process design and quantitative sustainable assessment for concentrating high purity ethylene from wasted refinery gas[J]. 中国化学工程学报, 2023, 57(5): 290-308.