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Open AccessArticle

Coarse-Grained Simulations of Aqueous Thermoresponsive Polyethers

by Bryan Raubenolt 1,†, Gaurav Gyawali 1,†, Wenwen Tang 2,†, Katy S. Wong 3,† and Steven W. Rick 1,*
1
Department of Chemistry, University of New Orleans, New Orleans, LA 70148, USA
2
Benjamin Franklin High School, New Orleans, LA 70122, USA
3
Department of Chemical and Biomolecular Engineering, Tulane University, New Orleans, LA 70118, USA
*
Author to whom correspondence should be addressed.
These authors contributed equally to this work.
Polymers 2018, 10(5), 475; https://doi.org/10.3390/polym10050475
Received: 7 February 2018 / Revised: 11 April 2018 / Accepted: 12 April 2018 / Published: 27 April 2018
(This article belongs to the Special Issue Stimuli Responsive Polymers)
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. View Full-Text
Keywords: coarse-grain; simulations; polymers; polyethylene oxide; thermoresponsive coarse-grain; simulations; polymers; polyethylene oxide; thermoresponsive
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MDPI and ACS Style

Raubenolt, B.; Gyawali, G.; Tang, W.; Wong, K.S.; Rick, S.W. Coarse-Grained Simulations of Aqueous Thermoresponsive Polyethers. Polymers 2018, 10, 475.

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