The transformation of amorphous calcium carbonate to calcite and classical nucleation theory

被引：25

作者：

Freeman, C. L. ^{[1
]}

Harding, J. H. ^{[1
]}

机构：

[1] Univ Sheffield, Dept Mat Sci & Engn, Mappin St, Sheffield S1 3JD, S Yorkshire, England

来源：

JOURNAL OF CRYSTAL GROWTH | 2023年 / 603卷

基金：

英国工程与自然科学研究理事会;

关键词：

A1; Interfaces; A1 Computer simulation; A1 Supersaturated solutions; A2 Growth from solutions; B1; Minerals; B1 Calcium compounds; NONCLASSICAL NUCLEATION; CRYSTAL NUCLEATION; INSIGHTS; CRYSTALLIZATION; KINETICS; GROWTH; WATER;

D O I：

10.1016/j.jcrysgro.2022.126978

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

The interfaces of calcite with water, dehydrated and hydrated amorphous calcium carbonate are studied with molecular dynamics simulations. The interfacial energies demonstrate that the calcite interface is most stable when in contact with water or low concentration solutions rather than amorphous calcium carbonate. These values are used to test the interplay between supersaturation and the interfacial energy for calcite. They demonstrate that a dissolution-reprecipitation process should always be energetically preferred to a solid state transformation of amorphous calcium carbonate to calcite.

引用

页数：6

共 39 条

[11] Structure and reactivity of the dolomite (104)-water interface: New insights into the dolomite problem [J].

Fenter, P. ;

Zhang, Z. ;

Park, C. ;

Sturchio, N. C. ;

Hu, X. M. ;

Higgins, S. R. .

GEOCHIMICA ET COSMOCHIMICA ACTA, 2007, 71 (03) :566-579

[12] Pre-nucleation clusters as solute precursors in crystallisation [J].

Gebauer, Denis ;

Kellermeier, Matthias ;

Gale, Julian D. ;

Bergstrom, Lennart ;

Coelfen, Helmut .

CHEMICAL SOCIETY REVIEWS, 2014, 43 (07) :2348-2371

[13] Stable Prenucleation Calcium Carbonate Clusters [J].

Gebauer, Denis ;

Voelkel, Antje ;

Coelfen, Helmut .

SCIENCE, 2008, 322 (5909) :1819-1822

[14] The thermodynamics of calcite nucleation at organic interfaces: Classical vs. non-classical pathways [J].

Hu, Q. ;

Nielsen, M. H. ;

Freeman, C. L. ;

Hamm, L. M. ;

Tao, J. ;

Lee, J. R. I. ;

Han, T. Y. J. ;

Becker, U. ;

Harding, J. H. ;

Dove, P. M. ;

De Yoreo, J. J. .

FARADAY DISCUSSIONS, 2012, 159 :509-523

[15]

Ihli J., 2014, NAT COMM, P4169

[16] A Review of Classical and Nonclassical Nucleation Theories [J].

Karthika, S. ;

Radhakrishnan, T. K. ;

Kalaichelvi, P. .

CRYSTAL GROWTH & DESIGN, 2016, 16 (11) :6663-6681

[17] Free energy of adsorption of water and calcium on the {10(1)over-bar-4} calcite surface [J].

Kerisit, S ;

Parker, SC .

CHEMICAL COMMUNICATIONS, 2004, (01) :52-53

[18] Shape-preserving amorphous-to-crystalline transformation of CaCO3 revealed by in situ TEM [J].

Liu, Zhaoming ;

Zhang, Zhisen ;

Wang, Zheming ;

Jin, Biao ;

Li, Dongsheng ;

Tao, Jinhui ;

Tang, Ruikang ;

De Yoreo, James J. .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2020, 117 (07) :3397-3404

[19] Using simulation to understand the structure and properties of hydrated amorphous calcium carbonate [J].

Malini, Riccardo Innocenti ;

Bushuev, Yuriy G. ;

Hall, Shaun A. ;

Freeman, Colin L. ;

Rodger, P. Mark ;

Harding, John H. .

CRYSTENGCOMM, 2016, 18 (01) :92-101

[20] PACKMOL: A Package for Building Initial Configurations for Molecular Dynamics Simulations [J].

Martinez, L. ;

Andrade, R. ;

Birgin, E. G. ;

Martinez, J. M. .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2009, 30 (13) :2157-2164

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