Hydrogen Bonding Sequence Directed Coil-Globule Transition in Water Soluble Thermoresponsive Polymers
- 12 October 2021
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 127 (16), 167801
- https://doi.org/10.1103/physrevlett.127.167801
Abstract
The origin of the coil-globule transition for water-soluble thermoresponsive polymers frequently used in nanomaterials remains elusive. Using polypropylene oxide as an example we demonstrate by means of atomistic molecular dynamics simulations that temperature-induced increase in the sequence length of monomers that are not hydrogen bonded to water drives the coil-globule transition. Longer chains statistically exhibit longer sequences which serve as nucleation sites for hydrophobic cluster formation, facilitating chain collapse at lower temperature in agreement with experimental data.Funding Information
- National Science Foundation (DMR-1916864)
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