Modeling the reaction event history and microstructure of individual macrospecies in postpolymerization modification
| Autor: | Guy Marin, Dagmar R. D'hooge, Ana Luisa Vaz, Paul Van Steenberge, Klaas Remerie, Julio C. Hernández-Ortiz, Carolina Toloza, Fons Schreurs, Jan Nicolaas Eddy Duchateau, Marie-Françoise Reyniers |
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| Rok vydání: | 2017 |
| Předmět: |
Environmental Engineering
Materials science General Chemical Engineering Radical polymerization Thermodynamics 02 engineering and technology Polyethylene 010402 general chemistry 021001 nanoscience & nanotechnology Grafting 01 natural sciences Isothermal process 0104 chemical sciences chemistry.chemical_compound Monomer chemistry Yield (chemistry) Polymer chemistry Surface modification Kinetic Monte Carlo 0210 nano-technology Biotechnology |
| Zdroj: | AIChE Journal. 63:4944-4961 |
| ISSN: | 0001-1541 |
| Popis: | For post-polymerization modification, a novel kinetic Monte Carlo (kMC) modeling strategy for the description of the reaction event history and the evolution of the microstructure of individual macrospecies with a complex topology is presented. The kMC model allows the kinetic analysis of free radical induced grafting of vinyl monomers onto polyethylene (PE) chains, assuming isothermal conditions and perfect macromixing and accounting for diffusional limitations on the micro-scale. Not only average characteristics such as the monomer conversion, grafting selectivity and yield, but also the chain length distribution (CLD) of all macromolecular species types, the average “from/to” grafting and crosslinking density, the number of (dead) grafts and crosslinks per individual macromolecule, the chain length of every graft, and the CLD of the grafted chains are calculated. Under typical grafting conditions, depropagation and diffusional limitations cannot be ignored. The functionalization occurs mainly on those macrospecies in the PE-CLD with a high mass concentration. This article is protected by copyright. All rights reserved. |
| Databáze: | OpenAIRE |
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