scholarly journals Molecular Dynamics Simulations of Hydroxyapatite Nanopores in Contact with Electrolyte Solutions: The Effect of Nanoconfinement and Solvated Ions on the Surface Reactivity and the Structural, Dynamical, and Vibrational Properties of Water

Crystals ◽  
2017 ◽  
Vol 7 (2) ◽  
pp. 57 ◽  
Author(s):  
Devis Di Tommaso ◽  
Muthuramalingam Prakash ◽  
Thibault Lemaire ◽  
Marius Lewerenz ◽  
Nora de Leeuw ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Electrolyte Solutions ◽  
Surface Reactivity ◽  
Vibrational Properties ◽  
Solvated Ions ◽  
Dynamics Simulations

Molecular Dynamics Simulations of Electrolyte Solutions at the (100) Goethite Surface

2006 ◽  
Vol 110 (41) ◽  
pp. 20491-20501 ◽  
Author(s):  
Sebastien Kerisit ◽  
Eugene S. Ilton ◽  
Stephen C. Parker
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Electrolyte Solutions ◽  
Dynamics Simulations

The Vibrational Properties of Ultrananocrystalline Diamond Based on Molecular dynamics Simulations

2012 ◽  
Vol 1404 ◽  
Author(s):  
Shashishekar P. Adiga ◽  
Vivekananda P. Adiga ◽  
Robert W. Carpick ◽  
Donald W. Brenner
Keyword(s):  
Molecular Dynamics ◽  
Single Crystal ◽  
Specific Heat ◽  
Molecular Dynamics Simulations ◽  
Vibrational Spectra ◽  
Vibrational Properties ◽  
Ultrananocrystalline Diamond ◽  
Average Grain Size ◽  
Single Crystal Diamond ◽  
Dynamics Simulations

ABSTRACTWe investigate the vibrational properties of ultrananocrystalline diamond (UNCD) using molecular dynamics simulations. We compare the vibrational spectra of two UNCD models of average grain size 2 and 4 nm with single crystal diamond and an isolated nanodiamond (ND) particle. The vibrational spectra of the ND particle and UNCD models exhibit the effect of phonon confinement as well as undercoordinated atoms at the surface/interfaces. This is further reflected in the specific heat of UNCD models and the ND particle that showed enhancements over that of single crystal diamond. The excess specific heat in UNCD models in comparison to single crystal diamond is found to be maximum at approximately 350 K.

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