Molecular Dynamics Simulation on Aqueous Solution of Calcium Carbonate System

Da Fang Wang; Dongdong Meng; Feng Jun Wang; Xin Dong Cui

doi:10.4028/www.scientific.net/DDF.394.73

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HomeDefect and Diffusion ForumDefect and Diffusion Forum Vol. 394Molecular Dynamics Simulation on Aqueous Solution...

Molecular Dynamics Simulation on Aqueous Solution of Calcium Carbonate System

Abstract:

Molecular dynamics simulation was used to investigate two models of aqueous solution ofcalcium carbonate system between 283K and 373K. The diffusion coefficients of water moleculesdemonstrated that both the electropositive surface (110) on Model-I and neutral surface (104) onModel-II showed interaction with the water molecules, and the surface (110) exhibited strongerelectrostatic interaction with water molecules than the latter, besides obvious anomaly appeared near343K on Model-I. On the other hand, surface (110) exhibited anomalous influences on Ca2+ andCO32- ions near 313K and 343K on Model-I, and only a broad anomaly on CO32- ions near 343K onModel-II. The binding energies between surface (110) / (104) and Ca2+ /CO32- ions demonstrated thatthe surface (104)were more favorable for the growth of the new crystal but weak for the diffusion.

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Periodical:

Defect and Diffusion Forum (Volume 394)

Pages:

73-78

DOI:

https://doi.org/10.4028/www.scientific.net/DDF.394.73

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Online since:

August 2019

Authors:

Da Fang Wang, Dongdong Meng*, Feng Jun Wang, Xin Dong Cui

Keywords:

Anomaly, Aqueous Solution of Calcium Carbonate, Crystal Surface, Diffusion Coefficient, Molecular Dynamics Simulation

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