Aggregation and Solubility of a Model Conjugated Donor-Acceptor Polymer

Daniel R. Reid, Nicholas E. Jackson, Alexander J. Bourque, Chad R. Snyder, Ronald L. Jones, Juan J. De Pablo

Research output: Contribution to journalArticlepeer-review


In conjugated polymers, solution-phase structure and aggregation exert a strong influence on device morphology and performance, making understanding solubility crucial for rational design. Using atomistic molecular dynamics (MD) and free-energy sampling algorithms, we examine the aggregation and solubility of the polymer PTB7, studying how side-chain structure can be modified to control aggregation. We demonstrate that free-energy sampling can be used to effectively screen polymer solubility in a variety of solvents but that solubility parameters derived from MD are not predictive. We then study the aggregation of variants of PTB7 including those with linear (octyl), branched (2-ethylhexyl), and cleaved (methyl) side chains, in a selection of explicit solvents and additives. Energetic analysis demonstrates that while side chains do disrupt polymer backbone stacking, solvent exclusion is a critical factor controlling polymer solubility.

Original languageEnglish (US)
Pages (from-to)4802-4807
Number of pages6
JournalJournal of Physical Chemistry Letters
Issue number16
StatePublished - Aug 16 2018
Externally publishedYes

ASJC Scopus subject areas

  • General Materials Science
  • Physical and Theoretical Chemistry


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