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Sampling the structure of calcium carbonate nanoparticles with metadynamics
D Quigley1, C L Freeman, J H Harding
1Department of Physics and Centre for Scientific Computing, University of Warwick, Gibbet Hill Road, Coventry CV4 7AL, United Kingdom. D.Quigley@warwick.ac.uk
The Journal of Chemical Physics
|February 2, 2011
Summary
Metadynamics simulations reveal that bulk and surface energies accurately predict the structure of calcium carbonate nanoparticles. Crystalline structures are thermodynamically preferred even for nanoparticles as small as 2 nm.
Area of Science:
- Materials Science
- Physical Chemistry
- Nanotechnology
Background:
- Understanding the behavior of nanoparticles is crucial for materials science.
- Bulk and surface energies are traditionally used to predict material structures.
- The applicability of these energies at the nanoscale requires investigation.
Purpose of the Study:
- To investigate the validity of bulk and ideal surface energies for predicting the structure of calcium carbonate nanoparticles.
- To map the free energy landscape of calcium carbonate nanoparticles as a function of crystalline order.
- To explore the influence of size and nanoconfinement on nanoparticle structure.
Main Methods:
- Metadynamics simulations were employed to sample nanoparticle configurations.
- Free energy calculations were performed as a function of crystalline order.
- Simulations focused on calcium carbonate nanoparticles in an aqueous environment.
Main Results:
- Bulk and ideal surface energies accurately predict the structure and morphology of calcium carbonate nanoparticles down to 3-4 nm.
- Crystalline calcite-like structures are thermodynamically preferred for nanoparticles as small as 2 nm.
- Nanoconfinement enhances the stability of amorphous calcium carbonate in smaller particles.
Conclusions:
- Classical bulk and surface energy models are applicable to predicting nanoscale structures of calcium carbonate.
- Thermodynamic stability favors crystalline structures in small calcium carbonate nanoparticles.
- Nanoconfinement plays a significant role in the structural stability of amorphous calcium carbonate.
