A semi-empirical methodology to study bulk silica system
Book
·
OSTI ID:488950
- Pacific Northwest National Lab., Richland, WA (United States). Environmental Molecular Sciences Lab.
A semi-empirical methodology developed to model and simulate covalently bonded networked systems is modified to study the heteroatomic mixtures of silica. This methodology is capable of grasping the essential qualitative and quantitative features of the coupling between the electronic coordinates and the geometric structure. The methodology is used to simulate and to probe the structural and thermodynamic properties of the bulk crystalline, amorphous solid and the melt states of silica.
- Sponsoring Organization:
- USDOE, Washington, DC (United States)
- DOE Contract Number:
- AC06-76RL01830
- OSTI ID:
- 488950
- Report Number(s):
- CONF-951155--; ISBN 1-55899-311-8
- Country of Publication:
- United States
- Language:
- English
Similar Records
A semi-empirical MD study of bulk silica
Semiempirical methodology for simulating covalently bonded materials: Application to silicon
Computational molecular basis for improved silica surface complexation models
Conference
·
Sat Dec 30 23:00:00 EST 1995
·
OSTI ID:215130
Semiempirical methodology for simulating covalently bonded materials: Application to silicon
Journal Article
·
Thu Feb 29 23:00:00 EST 1996
· Journal of Chemical Physics
·
OSTI ID:278937
Computational molecular basis for improved silica surface complexation models
Book
·
Tue Jun 06 00:00:00 EDT 2006
·
OSTI ID:966324