Aggregation and Solubility of a Model Conjugated Donor–Acceptor Polymer

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

doi:10.1021/acs.jpclett.8b01738

Aggregation and Solubility of a Model Conjugated Donor–Acceptor Polymer

Journal Article · Tue Jul 31 00:00:00 EDT 2018 · Journal of Physical Chemistry Letters

DOI:https://doi.org/10.1021/acs.jpclett.8b01738· OSTI ID:1484488

Reid, Daniel R. ^[1]; ^[2]; Bourque, Alexander J. ^[3]; ^[3]; Jones, Ronald L. ^[3]; ^[2]

Univ. of Chicago, Chicago, IL (United States)
Univ. of Chicago, Chicago, IL (United States); Argonne National Lab. (ANL), Lemont, IL (United States)
National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States)

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. As a result, energetic analysis demonstrates that while side chains do disrupt polymer backbone stacking, solvent exclusion is a critical factor controlling polymer solubility.

View Accepted Manuscript (DOE)

Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Organization:: National Institute of Standards and Technology (NIST), Center for Hierarchical Materials Design (CHiMaD); USDOE

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1484488

Journal Information:: Journal of Physical Chemistry Letters, Journal Name: Journal of Physical Chemistry Letters Journal Issue: 16 Vol. 9; ISSN 1948-7185

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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