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