| Type | Group | Date | Project | Link | |
| NMR | Yangang Liang | 2026-08-14 18:21 | Automation-Accelerated Electrolyte Design Mitigates Solubility Competition between Redox-Active Molecules and Supporting Salts | same cell | |
| MLIP | Yangang Liang | 2026-08-14 18:21 | Automation-Accelerated Electrolyte Design Mitigates Solubility Competition between Redox-Active Molecules and Supporting Salts | same cell | |
| EIS | Yangang Liang | 2026-08-14 18:21 | Automation-Accelerated Electrolyte Design Mitigates Solubility Competition between Redox-Active Molecules and Supporting Salts | same cell |
| Material | Family | Role(s) | Ion |
|
2,1,3-benzothiadiazole (BTZ)
· BTZ redox-active organic molecule
~3 M ROM in the non-aqueous redox-flow electrolyte
|
Redox-active organic
Other
|
Redox-active species | Li |
| LiTFSI · Lithium bis(trifluoromethanesulfonyl)imide |
Lithium imide salt
Other · as named
|
Salt | Li |
|
m-xylene / acetonitrile mixed solvent
· MX/ACN solvent blend
MX/ACN about 0.3/0.7 v/v; ~5 mS/cm
|
Aromatic-nitrile mixed solvent
Liquid · as named
|
Electrolyte, Solvent | Li |
Declared for sample 2025_JuranNoh_YangangLiang_ACS.Appl.Energy.Mater._5c02546 — shared by every dataset on this sample.
| Software | Gaussian 16 |
| Visibility | public |
| Xc Functional | B3LYP/6-311+G(d,p) |
| System Studied | BTZ-LiTFSI complex (2BTZ/LiTFSI); LiTFSI monomer; BTZ monomer; in ACN and m-Xylene implicit solvents |
| Pseudopotential | All-electron; Gaussian basis set 6-311+G(d,p) |
| Publication Doi | 10.1021/acsaem.5c02546 |
| Institution Code | ESRA |
| Software Version | Revision A.03 |