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

01 January 2019 → 31 December 2023
Regional and community funding: Special Research Fund
Research disciplines
  • Natural sciences
    • Physical chemistry of materials
  • Engineering and technology
    • Polymer reaction engineering
    • Computational materials science
    • Polymer processing
    • Polymers and plastics
    • Semiconductor materials not elsewhere classified
    • Functional materials
Polymer properties Kinetic modeling First principles calculations
Project description

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.