Role of solvent effects on the propagation kinetics in free radical polymerization reations

01 January 2010 → 04 March 2013
Regional and community funding: Special Research Fund
Research disciplines
  • Natural sciences
    • Macromolecular and materials chemistry
  • Engineering and technology
    • Catalysis and reacting systems engineering
    • Chemical product design and formulation
    • General chemical and biochemical engineering
    • Process engineering
    • Separation and membrane technologies
    • Transport phenomena
    • Other (bio)chemical engineering
free radical polymerization implicit and explicit solvation models DFT
Project description

Gas phase predictions lead to reaction rate coefficients being 3 orders of magnitude smaller than the experimental values if polymerization takes place in solvent. Implicit and explicit salvations models have to be employed to take into account the solvent effects. The project also investigates the role of monomers and type of solvent molecules on the reaction rate.