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A deterministic model for positional gradients in copolymers
- Source :
- Chemical Engineering Science, 177, 491. Elsevier BV, Chemical Engineering Science, 177. Elsevier
- Publication Year :
- 2018
-
Abstract
- A deterministic modelling approach is developed to predict the internal structure of gradient copolymer chains. A key innovation of the modelling approach is the introduction of a positional variable that gives direct access to quantitative gradient characteristics: the ensemble average composition and the gradient deviation. This positional variable is used to develop multi-dimensional population balance equations that can be solved numerically to calculate gradient quality measures. The methodology is illustrated using the gradient copolymerisation of ethylene and 1-octene via coordinative chain transfer mechanism, which is representative of a variety of polymerisation schemes for gradient copolymers. Simulation results are validated with those obtained by stochastic simulations which, until now, were the only means of predicting detailed gradient quality.
- Subjects :
- Chemistry(all)
General Chemical Engineering
Population
02 engineering and technology
010402 general chemistry
01 natural sciences
Molecular weight distribution
Industrial and Manufacturing Engineering
Quality (physics)
Copolymer
Statistical physics
education
Reaction kinetics
Gradient copolymer
Mathematics
Variable (mathematics)
education.field_of_study
Applied Mathematics
Ensemble average
General Chemistry
021001 nanoscience & nanotechnology
0104 chemical sciences
Radical polymerisation
Population balance
Chemical Engineering(all)
Gradient copolymers
0210 nano-technology
Subjects
Details
- Language :
- English
- ISSN :
- 00092509
- Database :
- OpenAIRE
- Journal :
- Chemical Engineering Science, 177, 491. Elsevier BV, Chemical Engineering Science, 177. Elsevier
- Accession number :
- edsair.doi.dedup.....6ecb6d07a4463c6799c83ab85fb30955