Predicting Polymer Properties via a Coupled Kinetic, Stochastic and Rheological Modeling Approach from Reaction Conditions

A three-step multiscale modeling approach to predict and thus control polymer properties, such as flow behavior linear well non-linear rheology, based on polymerization conditions, is developed applied for long-chain branched low-density polyethylene (LDPE). The consists of i) a deterministic kinetic model the description conversion average characteristics, ii) hybrid stochastic Monte Carlo polymeric microstructure, iii) rheology evaluation melt properties. validated via high-pressure miniplant LDPE samples with special focus branching. In next step, can be successfully transferred tubular reactor industrial scale. Due its universality opens up possible applications other also copolymer systems.