Research Article
Molecular Dynamics Study on SiO2 Interfaces of Nonfiring Solids
Table 2
Calculation condition on relaxation calculation.
| | Calculation model | O model | Si model | OH model |
| | Numbers of atoms | 1125 | 1035 | 1215 | | Number of H2O | 30 | | Potential | ReaxFF | | Boundary condition | Periodic boundary | | Ensemble | NVT | | (Å) | 25.235 | 25.235 | 25.235 | | (Å) | 13.1125 | 13.1125 | 13.1125 | | (Å) | 47.572 | 46.4149 | 49.3578 | | Temperature (K) | 300 | | Calculation time (ps) | 10 |
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