Molecular dynamics simulation of the phase transition between calcite and CaCO3-II
β Scribed by Kawano, Jun; Miyake, Akira; Shimobayashi, Norimasa; Kitamura, Masao
- Book ID
- 115462575
- Publisher
- Institute of Physics
- Year
- 2009
- Tongue
- English
- Weight
- 961 KB
- Volume
- 21
- Category
- Article
- ISSN
- 0953-8984
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## Abstract The interactions between calcite crystal and seven kinds of phosphonic acids, nitrilotris(methylphosphonic acid) (NTMP), nitriloβmethylβbis(methylphosphonic acid) (NMBMP), __N__,__N__βglycineβbis(methylphosphonic acid) (GBMP), 1β hydroxyβ1,1βethylenebis(phosphonic acid) (HEBP), 1βaminoβ
Structural phase transitions in RbNO 3 and CsNO 3 are studied by molecular dynamics. The simulations are based on the parameter-free potentials calculated from the Gordon+Kim modi5ed electron gas formalism, extended to ionic molecular crystals. The microscopic mechanism of the structural phase trans