Table 2.
Nanomembranes simulated by different simulation software.
| Membrane | Software | Simulation Method | Mathematical Model | Reference |
|---|---|---|---|---|
| (O-CNTs), (G-CNTs) | Gaussian 09W | DFT (B3LYP functional group) | Integral Equation Formalism Polarized Continuum Model (IEFPCM) | [163] |
| Graphene | VASP | DFT (PAW) | Kohn-Sham equations | [140] |
| Graphene oxide | SIESTA code | DFT (LDA) | Kohn-Sham equations | [113] |
| MGOA | Gaussian 09 | DFT (B3LYP functional group) | Thomas, Yoon–Nelson, and Adams–Bohart models | [141] |
| PyTTA-Dva-COF | Gaussian 09 | DFT (B3LYP functional group) | ONIOM model | [142] |
| Vertically aligned (VA) CNT (open-end) hybrid membrane | DMOL3 package | DFT (PW91) | Exchange-Correlation functional | [164] |
| Ultrafiltration PSF/GO membrane | OPEN-MX software | DFT (LDA) | Hoffmann’s model | [143] |
| Graphene oxide | Gaussian 09 | DFT (Gaussian-Lorentzian function) | Exchange-Correlation functional | [145] |
| S, N co-doped graphene aerogel (SN-rGO-A) | Gaussian 09 | DFT (B3LYP functional group) | Thomas, Yoon–Nelson, and Adams–Bohart models | [165] |
| ZIF8@carbon nanotube | VASP | DFT (PBE) | Exchange-Correlation functional | [166] |
| Carbonaceous nanofiber/Ni-Al layered double hydroxide (CNF/LDH) | VASP | DFT (PAW) | Kohn-Sham equations | [167] |
| SWCNTs, MWCNTs, and PAC | GAMESS | DFT (B3LYP5 functional) | Exchange-Correlation functional | [168] |
| Single-layer graphene nanosheets | VASP | DFT (PAW) | Kohn-Sham equations | [146] |
| Graphene oxide | Gaussian 09 | DFT (PBE1PBE functional model) | Exchange-Correlation functional | [148] |
| Graphene oxide | Gaussian 09 | DFT (B3LYP/6-31G* level) | Exchange-Correlation functional | [149] |
| ZnO surface | VASP | DFT (PBE) | Exchange-Correlation functional | [138] |
| MoS2 nanosheets | VASP | DFT (PAW) | Kohn-Sham equations | [150] |
| Zn–Fe LDH | Materials Studio (BIOVIA, 2017) | DFT (DMol3) code | Exchange-Correlation functional | [152] |
| Lanthanum-aluminium perovskite (La2Al4O9) | Materials Studio | DFT (PBE) | Exchange-Correlation functional | [153] |
| MoS2 nanosheets | VASP | DFT (PAW) | Kohn-Sham equations | [151] |
| SWCNTs | Gaussview | DFT (B3LYP5) functional | Exchange-Correlation functional | [137] |
| CF/BiOBr/Ag3PO4 cloth | Materials Studio | DFT (GGA-PBE) | Exchange-Correlation functional | [154] |