Abstract
We study the solubility properties of regioregular oligo(3-alkylthiophene)s in tetrahydrofuran solvent as a function of their alkyl chains length by an atomistic investigation based on model potential molecular dynamics. We make use of the Flory–Huggins theory that is typically used to study the miscibility of macromolecules and that is here applied for the first time to study the solubility of conjugated conducting polymers in a typical organic solvent. The properties of the isolated solvent and polymer are correctly reproduced, and the calculated solubilities of the oligo(3-alkylthiophene)s in tetrahydrofuran as a function of their side chains lengths are in agreement with available experimental data. Present investigation shows that the atomistic approach based on molecular dynamics is a powerful tool to study the solubility of alkylthiophenes in molecular solvents.
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