Solubility and Miscibility for Diluted Polymers and their Extension to Organic Semiconductors

Abstract

The high demand to design customized solvents for the optimization of chemical processes in industry and laboratory research has significantly increased, requiring better measures, faster simulation techniques and more precise predictions. For the measurement of solubility and miscibility, only three methods are employed: spectroscopy, viscometry and osmometry. On the other hand, several software packages have been developed, which are mainly based on classical approaches like molecular mechanics (MM) and quantum mechanical approaches such as the semi-empirical molecular quantum mechanics and the first principles ab initio approaches from density functional theory (DFT) methods. The combination of experiment and simulation is the key to understand the solubility and miscibility in complex multicomponent blends such as organic bulk heterojunction composite. Particularly, the ability to predict structural properties of polymers and fullerenes in joint solvent systems as well as the corresponding phase diagrams is the key to elucidate the structure–property relationships for such multicomponent complex systems. Keywords: density functional theory methods; diluted polymers; miscibility; molecular mechanics; organic semiconductors; quantum mechanical approaches; solubility; thermodynamics