Predicting excess solvation in binary solvents toward green organic semiconductor processing
Abstract
Replacing halogenated solvents in organic semiconductor inks benefits from binary mixtures that balance dissolution and film drying, yet mixing changes solvation beyond the pure-solvent contributions. Here, we introduce ShellEx, a three-dimensional contact-shell model distilled from openCOSMO-RS that predicts this endpoint-fixed excess solvation from force-field geometries. Trained on 10,640 calculated curves for aromatic cores resembling organic semiconductors, ShellEx reduces the error by 27% on held-out curves relative to a zero-excess reference, which interpolates linearly between pure-solvent free energies. On 148 measured curves of eight solutes, its error, averaged with equal weight per solute, is similar to that of openCOSMO-RS and below that of simpler baselines. An openCOSMO-RS map of 200 solvent pairs for 35 cores ranks limonene–γ-valerolactone first among six predefined candidate-green pairs, with a median 1.35-fold concentration gain over the zero-excess reference. ShellEx selects the same pair and reproduces the pair ranking with a Spearman correlation of 0.85. ShellEx thus offers a route to prioritize green binary solvent pairs and compositions for halogen-free organic semiconductor inks before experimental testing.
Related
- Dissecting the Roles of Optimal Tuning, Solvation, and Vibrational Corrections in Excited-State Redox Potential Prediction for Organic Photoredox Catalysts
- From GROMACS Molecular Dynamics Simulations to Electronic Absorption Spectra: A Tutorial for Small Molecules in Organic Solvents.
- Extended QM/Me: Quantum-Mechanical Explicit Solvation at Solid–Liquid Interfaces
- Proton Solvation Thermochemistry: A Temperature-Resolved Calibration from Ammonium Acids
- Packed by the Surface: Relating Surface Structure and Solvation Properties at Solid/Water Interfaces
BibTeX
@misc{ki2026predicting,
title = {{Predicting excess solvation in binary solvents toward green organic semiconductor processing}},
author = {Taeyoon Ki and Kwanghee Lee},
howpublished = {ChemRxiv},
year = {2026},
month = oct,
doi = {10.26434/chemrxiv.15010855/v1},
url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010855/v1},
note = {CC BY},
}
RIS
TY - UNPB
TI - Predicting excess solvation in binary solvents toward green organic semiconductor processing
AU - Taeyoon Ki
AU - Kwanghee Lee
PY - 2026
DA - 2026/10/22
PB - ChemRxiv
DO - 10.26434/chemrxiv.15010855/v1
UR - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010855/v1
AB - Replacing halogenated solvents in organic semiconductor inks benefits from binary mixtures that balance dissolution and film drying, yet mixing changes solvation beyond the pure-solvent contributions. Here, we introduce ShellEx, a three-dimensional contact-shell model distilled from openCOSMO-RS that predicts this endpoint-fixed excess solvation from force-field geometries. Trained on 10,640 calculated curves for aromatic cores resembling organic semiconductors, ShellEx reduces the error by 27% on held-out curves relative to a zero-excess reference, which interpolates linearly between pure-solvent free energies. On 148 measured curves of eight solutes, its error, averaged with equal weight per solute, is similar to that of openCOSMO-RS and below that of simpler baselines. An openCOSMO-RS map of 200 solvent pairs for 35 cores ranks limonene–γ-valerolactone first among six predefined candidate-green pairs, with a median 1.35-fold concentration gain over the zero-excess reference. ShellEx selects the same pair and reproduces the pair ranking with a Spearman correlation of 0.85. ShellEx thus offers a route to prioritize green binary solvent pairs and compositions for halogen-free organic semiconductor inks before experimental testing.
ER -