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Journal article
Two-compartment kinetic Monte Carlo modelling of electrochemically mediated ATRP
Reaction chemistry & engineering, v 3(6), pp 866-874
01 Dec 2018
Abstract
For electrochemically mediated atom transfer radical polymerization (eATRP), novel mechanistic insights are formulated based on a two-compartment kinetic Monte Carlo model in which catalyst concentration gradients between a large bulk compartment away from the electrode and a very small compartment around the electrode are accounted for to reflect the concept of the Nernst diffusion layer. The mass transport of deactivator catalyst to the electrode and its electrochemical reduction at the electrode are treated separately to enable the model to explicitly distinguish between limitations of mass transport and limitations due to intrinsic chemical reactivity. The model is applied to eATRP of methyl acrylate at 298 K with (CuBr2)-Br-II/Me6TREN (Me6TREN: tris((2-dimethylamino)ethyl)amine) and eATRP of n-butyl acrylate at 317 K with (CuBr2)-Br-II/TPMA (TPMA: tris(2-pyridylmethyl)amine). Diffusional limitations on termination need to be accounted for to properly reflect the eATRP kinetics and the microstructural properties of the obtained polymers. In most cases, an eATRP with mixed chemical and mass transport control is obtained.
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Details
- Title
- Two-compartment kinetic Monte Carlo modelling of electrochemically mediated ATRP
- Creators
- Dagmar R. D'hooge - Carnegie Mellon UniversityMarco Fantin - Carnegie Mellon UniversityAndrew J. D. Magenau - Drexel UniversityDominik Konkolewicz - Carnegie Mellon UniversityKrzysztof Matyjaszewski - Carnegie Mellon University
- Publication Details
- Reaction chemistry & engineering, v 3(6), pp 866-874
- Publisher
- Royal Soc Chemistry
- Number of pages
- 9
- Grant note
- Fund for Scientific Research Flanders (FWO); FWO CHE 170749 / NSF; National Science Foundation (NSF)
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Materials Science and Engineering
- Web of Science ID
- WOS:000451658400003
- Scopus ID
- 2-s2.0-85057567444
- Other Identifier
- 991019168250504721
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- Collaboration types
- Domestic collaboration
- International collaboration
- Web of Science research areas
- Chemistry, Multidisciplinary
- Engineering, Chemical