Molecular Dynamics Simulations of a Calcium Carbonate/Calcium Sulfonate Reverse Micelle†

1996 ◽  
Vol 100 (16) ◽  
pp. 6637-6648 ◽  
Author(s):  
Douglas J. Tobias ◽  
Michael L. Klein
Keyword(s):  
Molecular Dynamics ◽  
Calcium Carbonate ◽  
Molecular Dynamics Simulations ◽  
Reverse Micelle ◽  
Calcium Sulfonate ◽  
Dynamics Simulations

scholarly journals Variation in Properties of Pre-Nucleation Calcium Carbonate Clusters Induced by Aggregation: A Molecular Dynamics Study

Crystals ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 102
Author(s):  
Bing-Bing Wang ◽  
Yi Xiao ◽  
Zhi-Ming Xu
Keyword(s):  
Molecular Dynamics ◽  
Calcium Carbonate ◽  
Molecular Dynamics Simulations ◽  
Hydration Number ◽  
Spontaneous Growth ◽  
Dynamics Simulations ◽  
The Relationship ◽  
Solubility Equilibrium ◽  
Supersaturated Solutions ◽  
Number Form

Numerous studies have speculated calcium carbonate (CaCO3) nucleation induced by pre-nucleation clusters (PNCs) aggregation. However, it is challenging for experiments to directly obtain the relationship between PNCs aggregation and nucleation. Herein, we employ molecular dynamics simulations to explore the variation during PNCs aggregation, which can describe the beginning stage of CaCO3 nucleation induced by PNCs aggregation in supersaturated solutions. The results reveal that the formation of CaCO3 nucleus consists of PNCs spontaneous growth, PNCs solubility equilibrium, and aggregation of PNCs inducing nucleation. The PNCs aggregation, accompanied by the variation in the configuration and stability of CaCO3 aggregate, breaks the solubility equilibrium of PNCs and creates conditions for the formation of the more stable nucleus. Besides, the CaCO3 nucleus with the higher coordination number and the lower hydration number form when decreasing the CaCO3 concentration or increasing the temperature. This work not only sheds light on the formation of the CaCO3 nucleus but also contributes to the explanation for CaCO3 polymorphism.

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.

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