Wenjie Xia, assistant professor of civil and environmental engineering, was among a multi-institutional team of researchers that recently had a paper published in Science Advances, one of the leading multidisciplinary journals of the American Association for the Advancement of Science.
The paper, titled “Energy renormalization for coarse-graining polymers having different segmental structures,” has Xia listed as the lead and corresponding author. Sinan Keten, associate professor at Northwestern University, Evanston, Illinois, and Jack F. Douglas, fellow at the National Institute of Standards and Technology, Gaithersburg, Maryland, are the other co-corresponding authors. Other researchers include Nitin K. Hansoge of Northwestern University; Wen-Sheng Xu of the State Key Laboratory of Polymer Physics and Chemistry in Changchun, China; and Frederick R. Phelan Jr. of the National institute of Standards and Technology. The paper was published April 19.
“Because of the amorphous and complex nature of glass, its properties could vary with temperature substantially, making the prediction of its physical behavior extremely difficult,” Xia said. “Now, we find a new way to solve this problem.”
According to Xia, multiscale modeling of glass materials, such as polymers, is an art form because the models usually have significantly altered dynamics and thermodynamic properties compared to their atomistic counterparts. The researchers addressed the problem by using concepts derived from glass physics and theory, emphasizing the central role of configurational entropy in the dynamics of complex fluids. The team developed a new multiscale modeling algorithm, called energy renormalization method, to simulate polymer glass materials by adjusting the strength of intermolecular interaction in simplified “coarse-grained” molecular models.
“With our new modeling approach, we are able to simulate and predict the complex behavior of glass in a quantitative but efficient manner over a wide temperature range, such as from a high temperature melt state to a low temperature glassy state,” Xia said.
A member of NDSU faculty since 2018, Xia’s research interests include multi-scale modeling and computational design of soft matters and polymer materials. He earned his doctorate in civil and environmental engineering from Northwestern University.
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