| Ac | Acetate |
| A⋯H-D | hydrogen Acceptor atom⋯Hydrogen atom–hydrogen Donor atom |
| AMBER | Assisted Model Building with Energy Refinement |
| AMIMCl | 1-allyl-3-methylimidazolium chloride |
| C | Carbon |
| Cx | Carbon of location number x in the cellulose strand |
| CTx | Carbon of location number x in the TBP molecule |
| Cl | Chloride |
| DMF | Dimethylformamide |
| DMSO | Dimethylsulfoxide |
| EMIM | 1-ethyl-3-methylimidazolium |
| GLYCAM06 | Glycosylation-dependent Cell Adhesion Molecule 2006 |
| H | Hydrogen |
| Hx | Hydrogen of location number x in the cellulose strand |
| HCx | Hydrogen connected to CTx of the TBP molecule (x only ranges from 2 to 4) |
| HP | Hydrogen connected to CT1 of the TBP molecule |
| Hw | Hydrogen of water |
| IL | Ionic Liquid |
| LAMMPS | Large-scale Atomic/Molecular Massively Parallel Simulator |
| LJ | Lennard-Jones |
| Li | Lithium |
| MD | Molecular Dynamics |
| Na | Sodium |
| NPT | Isobaric-isothermal |
| NVT | Constant volume-isothermal |
| O | Oxygen |
| Ox | Oxygen of location number x in the cellulose strand |
| OH | Hydroxide or hydroxyl group |
| Ow | Oxygen of water |
| P | Phosphorous |
| PPPM | Particle-Particle Particle-Mesh |
| TBA | Tetrabutylammonium |
| TBAH | Tetrabutylammonium hydroxide |
| TBP | Tetrabutylphosphonium |
| TBPCl | Tetrabutylphosphonium chloride |
| TBPH | Tetrabutylphosphonium hydroxide |
| TIP3P | Three-Site Transferrable Intermolecular Potential |
| VDW | Van der Waals |
| VMD | Visual Molecular Dynamics |