TY - JOUR
T1 - Aggregation and Solubility of a Model Conjugated Donor-Acceptor Polymer
AU - Reid, Daniel R.
AU - Jackson, Nicholas E.
AU - Bourque, Alexander J.
AU - Snyder, Chad R.
AU - Jones, Ronald L.
AU - De Pablo, Juan J.
N1 - Funding Information:
This work is supported by NIST through the Center for Hierarchical Materials Design (CHi-MaD). All the simulations presented in this work were carried out with the DASH code, whose development is supported by the Department of Energy, Basic Energy Sciences, Materials Science and Engineering Division, through the Midwest Integrated Center for Computational Materials (MICCOM). N.E.J. thanks Argonne National Laboratory for funding from the Maria Goeppert Mayer Named Fellowship.
Publisher Copyright:
© 2018 American Chemical Society.
Copyright:
Copyright 2018 Elsevier B.V., All rights reserved.
PY - 2018/8/16
Y1 - 2018/8/16
N2 - 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.
AB - 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.
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U2 - 10.1021/acs.jpclett.8b01738
DO - 10.1021/acs.jpclett.8b01738
M3 - Article
C2 - 30063357
AN - SCOPUS:85051793863
SN - 1948-7185
VL - 9
SP - 4802
EP - 4807
JO - Journal of Physical Chemistry Letters
JF - Journal of Physical Chemistry Letters
IS - 16
ER -