Numerical Simulation of Atom-Transfer Radical Polymerization of tert-butyl Methacrylate
| Autor: | Roniérik Pioli Vieira, Fiorella Zenaida Fernandez Herrera |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2019 |
| Předmět: |
chemistry.chemical_classification
Materials science Mechanical Engineering Dispersity Radical polymerization modeling Polymer ATRP tert-butyl methacrylate Condensed Matter Physics Methacrylate simulation Catalysis chemistry.chemical_compound Monomer chemistry Chemical engineering Mechanics of Materials Copolymer TA401-492 General Materials Science Materials of engineering and construction. Mechanics of materials Macromolecule |
| Zdroj: | Materials Research, Vol 22, Iss 4 (2019) Materials Research, Volume: 22, Issue: 4, Article number: e20190333, Published: 02 SEP 2019 Materials Research v.22 n.4 2019 Materials research (São Carlos. Online) Universidade Federal de São Carlos (UFSCAR) instacron:ABM ABC ABPOL |
| ISSN: | 1516-1439 |
| Popis: | Block copolymers based on tert-butyl methacrylate (tBMA) have many uses, such as thermo‐responsive polymers, amphiphilic copolymers, and many applications in the medical field. Atom-transfer radical polymerization (ATRP) is the main technique to produce these controlled macromolecular architectures. This paper provides a simplified kinetic modeling and computational study of tBMA ATRP. The main objective is to understand the behavior of chemical species in the reaction and its influence on polymer properties (molecular weight and dispersity). The proposed model presented good reproducibility of the experimental data, with average errors less than 10%. The simulations indicated a strong initiator and catalyst concentration dependence on the monomer conversion. Although the highest initiator proportion induced a dispersity increase in conversions less than 20%, in general, for tBMA ATRP, the range of operational condition cannot affect dispersity directly. In addition, our finds about the effect of Keq on polymer properties indicated that to conduct the reaction using catalyst systems with Keq around 10-5 - 10-6 would provide very low dispersity polymers in a fast reaction time. |
| Databáze: | OpenAIRE |
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