High-Throughput Screening for Joint Optimization of Electropolymerization Chemistries for Organic Mixed Ionic-Electronic Conductors (OMIECs).
Jackson's Lab @UIUC: https://thejacksonlab.github.io/.
Design and execute a high-throughput computational screen that jointly evaluates the compatibility of conjugated monomer, solvent, and supporting electrolyte chemistries for electropolymerization. The screen ranks candidate monomer–solvent–electrolyte triads by enforcing three simultaneous constraints: (i) the monomer oxidation potential must fall within the solvent’s electrochemical stability window; (ii) the electrolyte anion must be stable at the applied potential; and (iii) the monomer must be sufficiently soluble in the chosen solvent. A secondary objective is to predict the resulting polymer’s doping-onset potential and band gap to assess material quality.
For the current package/workflow/data ownership map, see
docs/code_structure.md.
- HTS: J. Chem. Inf. Model. 2018, 58, 12, 2450–2459
- OMIECs: Chem. Rev. 2026, 126, 28−79