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Project

DFT-assisted detailed kinetic model development of rare events during radical polymerization processes

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 →  31 Dec 2023
Keywords:First principles calculations, Kinetic modeling, Polymer properties
Disciplines:Physical chemistry of materials, Polymers and plastics, Polymer processing, Polymer reaction engineering, Computational materials science, Functional materials, Semiconductor materials not elsewhere classified