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Modeling the Polymeric Microstructure of LDPE in Tubular and Autoclave Reactors with a Coupled Deterministic and Stochastic Simulation Approach
Author(s) -
Neuhaus Eric,
Herrmann Thomas,
Vittorias Iakovos,
Lilge Dieter,
Mannebach Gerd,
Gonioukh Andrei,
Busch Markus
Publication year - 2014
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.201400014
Subject(s) - autoclave , polymerization , stochastic simulation , materials science , low density polyethylene , polymer , computer science , biological system , mathematics , composite material , statistics , metallurgy , biology
A novel hybrid simulation approach is developed, which combines the advantages of deterministic and stochastic modeling of complex polymerization networks. The fast deterministic simulation solves the heat and pressure balances and generates position‐dependent event frequency profiles. The detailed stochastic simulation is used as add‐on and offers a deep insight into the polymeric microstructure of each macromolecule. Our hybrid simulation approach is applied to high‐pressure ethylene polymerization in industrial tubular and continuous autoclave reactors with peroxide initiation. But in general, the presented approach can be used for all types of polymerization reactions in ideal and non‐ideal reactors of any kind.