1. Coarse-Grained Simulations of Aqueous Thermoresponsive Polyethers.
- Author
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Raubenolt, Bryan, Gyawali, Gaurav, Tang, Wenwen, Wong, Katy S., and Rick, Steven W.
- Subjects
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THERMORESPONSIVE polymers , *POLYETHERS , *ETHERS , *POLYMERS , *SMART materials - Abstract
Thermoresponsive polymers can change structure or solubility as a function of temperature. Block co-polymers of polyethers have a response that depends on polymer molecular weight and co-polymer composition. A coarse-grained model for aqueous polyethers is developed and applied to polyethylene oxide and polyethylene oxide-polypropylene oxide-polyethylene oxide triblock co-polymers. In this model, no interaction sites on hydrogen atoms are included, no Coulombic interactions are present, and all interactions are short-ranged, treated with a combination of two- and three-body terms. Our simulations find that The triblock co-polymers tend to associate at temperatures above 350 K. The aggregation is stabilized by contact between The hydrophobic methyl groups on The propylene oxide monomers and involves a large, favorable change in entropy. [ABSTRACT FROM AUTHOR]
- Published
- 2018
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