Aggregation and Solubility of a Model Conjugated Donor-Acceptor Polymer
| Autor: | Juan J. de Pablo, Daniel R. Reid, Chad R. Snyder, Alexander J. Bourque, Ronald L. Jones, Nicholas E. Jackson |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2018 |
| Předmět: |
chemistry.chemical_classification
Chemistry Stacking Rational design 02 engineering and technology Polymer Conjugated system 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Article 0104 chemical sciences Solvent Hildebrand solubility parameter Chemical engineering Side chain General Materials Science Physical and Theoretical Chemistry Solubility 0210 nano-technology |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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