A two‐phase method of moments model for high‐impact polystyrene phase inversion conversion and molecular properties

Abstract

A challenge for high‐impact polystyrene (HIPS) production and design is the more accurate and low computational cost prediction of the phase separation and phase inversion conversion, the first conversion determining the onset of the two‐phase system and the second conversion defining the pathway toward a complex, for example, salami‐like morphology. In this work, a two‐phase deterministic method of moments (MoM) model running in several minutes is therefore developed in the intermediate styrene conversion range (up to around 30%), considering for simplicity only diffusional limitations on termination on an average basis. It is showcased that the phase separation conversion can be taken as 2 m%, and the phase inversion conversion should be calculated by algebraic means. Interestingly, the latter conversion varies with the initial reaction conditions either on a time basis (e.g., variation of initial radical concentration) or both a time and conversion basis (e.g., relative contribution of rubber and St partitioning coefficient). A comparison with the commonly used pseudo‐homogeneous MoM model reveals that by accounting for mass transfer in a more representative two‐phase model, the amount of monomer consumed is slightly reduced, the grafting efficiency decreases with increasing conversion instead of increasing, and the styrene composition in the graft copolymer decreases. The current work additionally puts forward two‐phase MoM data to facilitate future benchmarking with other (stochastic) modeling approaches and enables kinetic insights into heterogeneous grafting polymerization, further promoting the production of multiphase industrial polymer products.