Structure and Transformation of Amorphous Calcium Carbonate: A Solid-State 43Ca NMR and Computational Molecular Dynamics Investigation

2012 ◽  
Vol 24 (10) ◽  
pp. 1828-1836 ◽  
Author(s):  
Jared Wesley Singer ◽  
A. Özgür Yazaydin ◽  
R. James Kirkpatrick ◽  
Geoffrey M. Bowers
Keyword(s):  
Molecular Dynamics ◽  
Calcium Carbonate ◽  
Solid State ◽  
Amorphous Calcium Carbonate

The Effect of Additives on Amorphous Calcium Carbonate (ACC): Janus Behavior in Solution and the Solid State

2012 ◽  
Vol 23 (12) ◽  
pp. 1575-1585 ◽  
Author(s):  
Johannes Ihli ◽  
Yi-Yeoun Kim ◽  
Elizabeth H. Noel ◽  
Fiona C. Meldrum
Keyword(s):  
Calcium Carbonate ◽  
Solid State ◽  
Amorphous Calcium Carbonate ◽  
Effect Of Additives

scholarly journals Role of Internal Stress in the Early-Stage Nucleation of Amorphous Calcium Carbonate Gels

2020 ◽  
Vol 10 (12) ◽  
pp. 4359 ◽  
Author(s):  
Qi Zhou ◽  
Tao Du ◽  
Lijie Guo ◽  
Gaurav Sant ◽  
Mathieu Bauchy
Keyword(s):  
Molecular Dynamics ◽  
Calcium Carbonate ◽  
Driving Force ◽  
Early Stage ◽  
Local Stress ◽  
Amorphous Calcium Carbonate ◽  
Local Coordination ◽  
Dynamics Simulations ◽  
Over Time

Although calcium carbonate (CaCO3) precipitation plays an important role in nature, its mechanism remains only partially understood. Further understanding the atomic driving force behind the CaCO3 precipitation could be key to facilitate the capture, immobilization, and utilization of CO2 by mineralization. Here, based on molecular dynamics simulations, we investigate the mechanism of the early-stage nucleation of an amorphous calcium carbonate gel. We show that the gelation reaction manifests itself by the formation of some calcium carbonate clusters that grow over time. Interestingly, we demonstrate that the gelation reaction is driven by the existence of some competing local molecular stresses within the Ca and C precursors, which progressively get released upon gelation. This internal molecular stress is found to originate from the significantly different local coordination environments exhibited by Ca and C atoms. These results highlight the key role played by the local stress acting within the atomic network in governing gelation reactions.

Water dynamics in hydrated amorphous materials: a molecular dynamics study of the effects of dehydration in amorphous calcium carbonate

2017 ◽  
Vol 19 (43) ◽  
pp. 29594-29600 ◽  
Author(s):  
Moumita Saharay ◽  
R. James Kirkpatrick
Keyword(s):  
Molecular Dynamics ◽  
Calcium Carbonate ◽  
Amorphous Materials ◽  
Water Dynamics ◽  
Water Molecules ◽  
Transient Phase ◽  
Amorphous Calcium Carbonate

Amorphous calcium carbonate (ACC) is a critical transient phase in the formation of crystalline CaCO3via dehydration of hydrated ACC. Although majority of water molecules in ACC are dynamically restricted, a very small fraction of them (∼2%) shows high diffusivity.

Effects of Magnesium Ions and Water Molecules on the Structure of Amorphous Calcium Carbonate: A Molecular Dynamics Study

2013 ◽  
Vol 117 (47) ◽  
pp. 14849-14856 ◽  
Author(s):  
Hidekazu Tomono ◽  
Hiroki Nada ◽  
Fangjie Zhu ◽  
Takeshi Sakamoto ◽  
Tatsuya Nishimura ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Calcium Carbonate ◽  
Water Molecules ◽  
Magnesium Ions ◽  
Amorphous Calcium Carbonate

Solid state crystallization of amorphous calcium carbonate nanoparticles leads to polymorph selectivity

CrystEngComm ◽  
2013 ◽  
Vol 15 (4) ◽  
pp. 697-705 ◽  
Author(s):  
Elizabeth H. Noel ◽  
Yi-Yeoun Kim ◽  
John M. Charnock ◽  
Fiona C. Meldrum
Keyword(s):  
Calcium Carbonate ◽  
Solid State ◽  
Amorphous Calcium Carbonate

Is Mg-stabilized amorphous calcium carbonate a homogeneous mixture of amorphous magnesium carbonate and amorphous calcium carbonate?

2016 ◽  
Vol 52 (77) ◽  
pp. 11527-11530 ◽  
Author(s):  
Sheng-Yu Yang ◽  
Hsun-Hui Chang ◽  
Cang-Jie Lin ◽  
Shing-Jong Huang ◽  
Jerry C. C. Chan
Keyword(s):  
Calcium Carbonate ◽  
Solid State ◽  
Solid State Nmr ◽  
Magnesium Carbonate ◽  
Homogeneous Mixture ◽  
Amorphous Calcium Carbonate ◽  
Nmr Data

13C solid-state NMR data reveal that Mg stabilized amorphous calcium carbonate might be a homogeneous mixture of nanoclusters of amorphous calcium carbonate (ACC) and amorphous magnesium carbonate (AMC).

On the Structure of Amorphous Calcium CarbonateA Detailed Study by Solid-State NMR Spectroscopy

2008 ◽  
Vol 47 (17) ◽  
pp. 7874-7879 ◽  
Author(s):  
Holger Nebel ◽  
Markus Neumann ◽  
Christian Mayer ◽  
Matthias Epple
Keyword(s):  
Calcium Carbonate ◽  
Solid State ◽  
Nmr Spectroscopy ◽  
Solid State Nmr ◽  
Amorphous Calcium Carbonate ◽  
Solid State Nmr Spectroscopy
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