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Polymers 2018, 10(5), 475;

Coarse-Grained Simulations of Aqueous Thermoresponsive Polyethers

Department of Chemistry, University of New Orleans, New Orleans, LA 70148, USA
Benjamin Franklin High School, New Orleans, LA 70122, USA
Department of Chemical and Biomolecular Engineering, Tulane University, New Orleans, LA 70118, USA
These authors contributed equally to this work.
Author to whom correspondence should be addressed.
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)
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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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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

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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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