Work

Predicting Polyolefin Microstructure: A Parallelized Multidimensional Model for Metallocene‐Catalyzed Copolymerization of Propylene and 1‐Decene

Year: 2024

Type: article

Abstract: This work explores the copolymerization of propylene and 1‐decene using homogeneous metallocene catalysts to optimize polyolefin functionalization. A detailed mathematical model is developed with experimental validation employing the method of moments and probability generating functions to predict average molecular properties, the molecular weight distribution, the copolymer composition distribution, and the joint molecular weight distribution‐copolymer composition distribution. To efficiently handle computational resources, the model code is parallelized. This comprehensive model allows for explaining in detail the copolymer's microstructure under various semibatch reactor conditions. Moreover, the model is a powerful tool for selecting reaction conditions to synthesize materials with desired properties.

Source: Advanced Theory and Simulations

DOI: 10.1002/adts.202401072

Authors: Franco Herrero, Adriana Brandolin, Claudia Sarmoria, Mariano Asteasuain

Institutions: Consejo Nacional de Investigaciones Científicas y Técnicas, Planta Piloto de Ingeniería Química, Universidad Nacional del Sur

Language: English

Topic: Organometallic Complex Synthesis and Catalysis

Subfield: Organic Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: bronze

Funders: Consejo Nacional de Investigaciones Científicas y Técnicas, Universidad Nacional del Sur, Agencia Nacional de Promoción Científica y Tecnológica