Journal of Nanomaterials / 2020 / Article / Tab 2

Research Article

Molecular Dynamics Study on SiO2 Interfaces of Nonfiring Solids

Table 2

Calculation condition on relaxation calculation.

Calculation modelO modelSi modelOH model

Numbers of atoms112510351215
Number of H2O30
PotentialReaxFF
Boundary conditionPeriodic boundary
EnsembleNVT
(Å)25.23525.23525.235
(Å)13.112513.112513.1125
(Å)47.57246.414949.3578
Temperature (K)300
Calculation time (ps)10

Article of the Year Award: Outstanding research contributions of 2020, as selected by our Chief Editors. Read the winning articles.