Next Article in Journal
New Insight into Polydopamine@ZIF-8 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
Article Menu
Issue 5 (May) cover image

Export Article

Open AccessArticle
Polymers 2018, 10(5), 475; https://doi.org/10.3390/polym10050475

Coarse-Grained Simulations of Aqueous Thermoresponsive Polyethers

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
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)
View Full-Text   |   Download PDF [466 KB, uploaded 27 April 2018]   |  

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. View Full-Text
Keywords: coarse-grain; simulations; polymers; polyethylene oxide; thermoresponsive coarse-grain; simulations; polymers; polyethylene oxide; thermoresponsive
Figures

Graphical abstract

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).
SciFeed

Share & Cite This Article

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.

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]
Polymers EISSN 2073-4360 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top