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

Abstract

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