Table 1 Description of Jobs and modules utilized for the study of adsorption.
Module | Task | |
|---|---|---|
Frocite | Geometry optimization | Dynamics |
Algorithm: Smart Quality: Fine Energy (kcal mol−1): 1 × 10−4 Force (kcal mol−1): 0.005 Stress (GPa): 0.005 Displacement (Å): 5 × 10−5 Max. iterations: 500 Forcefield: COMPASSII Charges: Forcefield assigned Electrostatic: Atom Based Van der Waals: Atom Based Temperature: 298.0 K Pressure: 1 bar | Ensemble: NVT Quality: Fine Initial velocities: Random Temperature: 298.15 Time step: 0.5 fs Total simulation time: 1000ps Number of steps: 2,000,000 Frame output every: 5000 steps Thermostat: Nose Q ratio: 0.01 Forcefield: COMPASSII Charges: forcefield Assigned Electrostatics: Ewald based Van der Waals: Atom based | |
Adsorption locator | Task: Simulated annealing Number of cycles: 5 Steps per cycle: 50,000 Automated temperature control: Yes Monte Carlo options Conformer: 1 Rotate: 1 Translate: 1 Regrow: 0.1 Quality: fine Adsorbate: CR Forcefield: COMPASSII Charges: forcefield assigned Electrostatics: atom-based Van der Waals: Atom based | Â |
Amorphous cell | Task: Packing Quality: Fine Density: 2.3Â g/cc Bias Temperature: 298Â K Segment lookahead: 1 Loading steps: 1000 Optimize geometry: Yes Forcefield: COMPASSII Charges: Forcefield assigned Electrostatics: Ewald based Van der Waals: Atom based | Â |
