Next Article in Journal
New Insight into [email protected] Nanohybrids: A Zinc-Releasing Container for Potential Anticancer Activity
Previous Article in Journal
Near-Infrared Light and Solar Light Activated Self-Healing Epoxy Coating having Enhanced Properties Using MXene Flakes as Multifunctional Fillers
Previous Article in Special Issue
The Role of Chain Molecular Weight and Hofmeister Series Ions in Thermal Aggregation of Poly(2-Isopropyl-2-Oxazoline) Grafted Nanoparticles
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,*
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
Author to whom correspondence should be addressed.
These authors contributed equally to this work.
Polymers 2018, 10(5), 475;
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
Show Figures

Graphical abstract

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.

Show more citation formats Show less citations formats
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Article Access Map by Country/Region

Back to TopTop