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

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.

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.

A crucial process: organic matrix and magnesium ion control of amorphous calcium carbonate crystallization on β-chitin film

CrystEngComm ◽  
2015 ◽  
Vol 17 (1) ◽  
pp. 32-39 ◽  
Author(s):  
Yufei Ma ◽  
Qingling Feng
Keyword(s):  
Aqueous Solution ◽  
Calcium Carbonate ◽  
Organic Matrix ◽  
Water Soluble ◽  
Magnesium Ion ◽  
Magnesium Ions ◽  
Amorphous Calcium Carbonate ◽  
Transformation Processes

ACC transformation processes occurring on chitin film mediated by a water soluble matrix or magnesium ions in aqueous solution were investigated.

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

scholarly journals A hydrated crystalline calcium carbonate phase: Calcium carbonate hemihydrate

Science ◽  
2019 ◽  
Vol 363 (6425) ◽  
pp. 396-400 ◽  
Author(s):  
Zhaoyong Zou ◽  
Wouter J. E. M. Habraken ◽  
Galina Matveeva ◽  
Anders C. S. Jensen ◽  
Luca Bertinetti ◽  
...  
Keyword(s):  
Calcium Carbonate ◽  
Cement Industry ◽  
Industrial Processes ◽  
Magnesium Ions ◽  
Monoclinic Structure ◽  
Ambient Conditions ◽  
Amorphous Calcium Carbonate ◽  
Hydrated Crystal ◽  
Global Carbon

As one of the most abundant materials in the world, calcium carbonate, CaCO3, is the main constituent of the skeletons and shells of various marine organisms. It is used in the cement industry and plays a crucial role in the global carbon cycle and formation of sedimentary rocks. For more than a century, only three polymorphs of pure CaCO3—calcite, aragonite, and vaterite—were known to exist at ambient conditions, as well as two hydrated crystal phases, monohydrocalcite (CaCO3·1H2O) and ikaite (CaCO3·6H2O). While investigating the role of magnesium ions in crystallization pathways of amorphous calcium carbonate, we unexpectedly discovered an unknown crystalline phase, hemihydrate CaCO3·½H2O, with monoclinic structure. This discovery may have important implications in biomineralization, geology, and industrial processes based on hydration of CaCO3.

scholarly journals How does an amorphous surface influence molecular binding? – ovocleidin-17 and amorphous calcium carbonate

2015 ◽  
Vol 17 (26) ◽  
pp. 17494-17500 ◽  
Author(s):  
Colin L. Freeman ◽  
John H. Harding ◽  
David Quigley ◽  
P. Mark Rodger
Keyword(s):  
Molecular Dynamics ◽  
Calcium Carbonate ◽  
Molecular Dynamics Simulations ◽  
Amorphous Calcium Carbonate ◽  
Molecular Binding ◽  
Dynamics Simulations ◽  
Amorphous Surface

Molecular dynamics simulations of the protein ovocleidin-17 binding to the surface of amorphous calcium carbonate highlighting the residues contacting the surface.

scholarly journals Molecular dynamics simulation of protein-mediated biomineralization of amorphous calcium carbonate

RSC Advances ◽  
2019 ◽  
Vol 9 (3) ◽  
pp. 1653-1663 ◽  
Author(s):  
R. Sandya Rani ◽  
Moumita Saharay
Keyword(s):  
Molecular Dynamics ◽  
Amino Acids ◽  
Calcium Carbonate ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Amorphous Calcium Carbonate ◽  
Charged Amino Acids ◽  
Living Organisms

The protein-mediated biomineralization of calcium carbonate (CaCO3) in living organisms is primarily governed by critical interactions between the charged amino acids of the protein, solvent, calcium (Ca2+) and carbonate (CO32−) ions.

scholarly journals The Impact of the Electric Field on Surface Condensation of Water Vapor: Insight from Molecular Dynamics Simulation

Nanomaterials ◽  
2019 ◽  
Vol 9 (1) ◽  
pp. 64 ◽  
Author(s):  
Qin Wang ◽  
Hui Xie ◽  
Zhiming Hu ◽  
Chao Liu
Keyword(s):  
Molecular Dynamics ◽  
Water Vapor ◽  
Electric Field ◽  
Intermolecular Forces ◽  
Dynamics Simulation ◽  
Water Molecules ◽  
Attraction Force ◽  
Condensation Rate ◽  
Shape Transformation ◽  
The Impact

In this study, molecular dynamics simulations were carried out to study the coupling effect of electric field strength and surface wettability on the condensation process of water vapor. Our results show that an electric field can rotate water molecules upward and restrict condensation. Formed clusters are stretched to become columns above the threshold strength of the field, causing the condensation rate to drop quickly. The enhancement of surface attraction force boosts the rearrangement of water molecules adjacent to the surface and exaggerates the threshold value for shape transformation. In addition, the contact area between clusters and the surface increases with increasing amounts of surface attraction force, which raises the condensation efficiency. Thus, the condensation rate of water vapor on a surface under an electric field is determined by competition between intermolecular forces from the electric field and the surface.

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