Coarse-Grained Simulations of Aqueous Thermoresponsive Polyethers
AbstractThermoresponsive 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
Share & Cite This Article
Raubenolt, B.; Gyawali, G.; Tang, W.; Wong, K.S.; Rick, S.W. Coarse-Grained Simulations of Aqueous Thermoresponsive Polyethers. Polymers 2018, 10, 475.
Raubenolt B, Gyawali G, Tang W, Wong KS, Rick SW. Coarse-Grained Simulations of Aqueous Thermoresponsive Polyethers. Polymers. 2018; 10(5):475.Chicago/Turabian Style
Raubenolt, Bryan; Gyawali, Gaurav; Tang, Wenwen; Wong, Katy S.; Rick, Steven W. 2018. "Coarse-Grained Simulations of Aqueous Thermoresponsive Polyethers." Polymers 10, no. 5: 475.
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.