Hydrogen Bonding Sequence Directed Coil-Globule Transition in Water Soluble Thermoresponsive Polymers
Rasika Dahanayake1, Elena E Dormidontova1
1Polymer Program, Institute of Materials Science and Physics Department, University of Connecticut, Storrs, Connecticut 06269, USA.
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.
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