Polymer Syntheses

Computational Modelling

  • ​modelling of two-step homopolymerization process and polymer properties of resulting homopolymer grades
    • ​input data: 
      • ​polymerization temperatures, 
      • hydrogen concentrations 
      • duration of both polymerization steps 
    • following information could be obtained: 
      • polymerization kinetics profiles and corresponding polymer yields
      • molecular weight distribution (MWD) profiles, values of molecular weights Mn, Mw, Mz and polydispersity index Mw/Mn 
      • MFR of polymer produced during particular homopolymerization steps and MFR of the final material, 
      • basic mechanical properties (tensile properties, TM, FM, Charpy and Izod impact strength) 

  • modelling of two-step sequential copolymerization process and polymer properties of resulting homopolymer grades
    • input data: 
      • polymerization temperatures 
      • hydrogen and ethylene concentrations
      • duration of both polymerization steps 
    • following information could be obtained: 
      • polymerization kinetics profiles and corresponding polymer yields
      • molecular weight distribution (MWD) profiles and values of molecular weights Mn, Mw, Mz and polydispersity index Mw/Mn
      • MFR of polymer produced during particular homopolymerization steps and MFR of the final material
      • content of incorporated ethylene in copoymerization step and final material
      • basic mechanical properties (tensile properties, TM, FM, Charpy and Izod impact)

  • Molecular modelling of polyolefin catalysts interactions
    • conformational search and energy evaluation of polymerization catalysts interactions with various polymerization components, including internal and external donors, cocatalysts, catalyst poisons etc. 
    • correlations between theoretical and experimental data and prediction of new structures 
    • visualization of trends in catalyst performance and resulting polymer properties