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DFT-assisted detailed kinetic model development of rare events during radical polymerization processes (01N03819)

This project aims to improve detailed model prediction of polymer properties by obtaining accurate kinetic & thermodynamic parameters for reactions in the liquid phase(s) of polymerization media using first-principles methods. The focus is on the rare events that occur during radical polymerization, in order to improve the kinetic models and the interpretation of Pulsed Laser Polymerization measurements of propagation rate coefficients.

Date:1 Jan 2019  →  Today
Keywords:First principles calculations, Kinetic modeling, Polymer properties
Disciplines:Macromolecular and materials chemistry, Ceramic and glass materials, Polymeric materials, Process engineering, Materials science and engineering, Other materials engineering, Semiconductor materials