Please use this identifier to cite or link to this item:
http://hdl.handle.net/1942/24097
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Van Steenberge, Paul H. M. | - |
dc.contributor.author | VANDENBERGH, Joke | - |
dc.contributor.author | Reyniers, Marie-Françoise | - |
dc.contributor.author | JUNKERS, Tanja | - |
dc.contributor.author | D'hooge, Dagmar R. | - |
dc.contributor.author | Marin, Guy B. | - |
dc.date.accessioned | 2017-08-07T08:31:43Z | - |
dc.date.available | 2017-08-07T08:31:43Z | - |
dc.date.issued | 2017 | - |
dc.identifier.citation | MACROMOLECULES, 50(7), p. 2625-2636 | - |
dc.identifier.issn | 0024-9297 | - |
dc.identifier.uri | http://hdl.handle.net/1942/24097 | - |
dc.description.abstract | Absolute electron spray ionization mass spectrometry (ESI-MS) data are reported, for the first time, over the complete chain length range for the synthesis of welldefined macromonomers (MMs) obtained via activation of bromine-capped poly(n-butyl acrylate) (0.1 mass %; solvent: anisole; 140 degrees C) with CuBr2/Me6TREN (Me6TREN: tris(2-(dimethylamino)ethyl)amine) and tin ethylhexanoate. These data are generated based on bivariate kinetic Monte Carlo simulations, tracking the chain lengths and the positions of radicals/characteristic groups along the chains (>100 reactions, 12 radical/dormant species types, and 7 characteristic end/ mid-groups). Based on qualitative tuning to experimental data, migration is found to be 50 times slower than backbiting but 15 times faster than beta C-scission, making it a dominant reaction. Benefiting from the absence of monomer, the chain transfer to polymer rate coefficient is assessed as 6 x 10(2) L mol(-1) s(-1) (140 degrees C). Model analysis shows that consecutive backbiting/migration/beta C-scission leads to a favoring of MMs with even chain lengths and a hydrogen chain end over MMs with the nonreactive chain end originating from the initial dormant polymer. The obtained insights contribute to a better fundamental understanding of hydrogen abstractions in acrylate radical polymerization and open the path for a more detailed polymer product characterization in general. | - |
dc.description.sponsorship | P.H.M.V.S., D.RD., M.-F.R, and G.B.M. acknowledge financial support from the Long Term Structural Methusalem Funding by the Flemish Government and the Fund for Scientific Research Flanders (FWO; G.0H52.16N). D.R.D., P.H.M.V.S, and J.V. acknowledge the FWO through a postdoctoral fellowship. T.J. acknowledges the FWO through Odysseus funding. All authors acknowledge support from the Inter university Attraction Poles Programme - Belgian State - Belgian Science Policy. | - |
dc.language.iso | en | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.rights | © 2017 American Chemical Society | - |
dc.title | Kinetic Monte Carlo Generation of Complete Electron Spray Ionization Mass Spectra for Acrylate Macromonomer Synthesis | - |
dc.type | Journal Contribution | - |
dc.identifier.epage | 2636 | - |
dc.identifier.issue | 7 | - |
dc.identifier.spage | 2625 | - |
dc.identifier.volume | 50 | - |
local.format.pages | 12 | - |
local.bibliographicCitation.jcat | A1 | - |
dc.description.notes | [Van Steenberge, Paul H. M.; Reyniers, Marie-Francoise; D'hooge, Dagmar R.; Marin, Guy B.] Univ Ghent, LCT, Technol Pk 914, B-9052 Ghent, Belgium. [Vandenbergh, Joke; Junkers, Thomas] Hasselt Univ, Inst Mat Res IMO, Polymer React Design Grp, Agoralaan Bldg D, B-3590 Diepenbeek, Belgium. [Junkers, Thomas] IMEC Associated Lab IMOMEC, Wetenschapspk 1, B-3590 Diepenbeek, Belgium. [D'hooge, Dagmar R.] Univ Ghent, Ctr Text Sci & Engn, Technol Pk 904, B-9052 Ghent, Belgium. | - |
local.publisher.place | WASHINGTON | - |
local.type.refereed | Refereed | - |
local.type.specified | Article | - |
dc.identifier.doi | 10.1021/acs.macromol.7b00333 | - |
dc.identifier.isi | 000399263900003 | - |
item.contributor | Van Steenberge, Paul H. M. | - |
item.contributor | VANDENBERGH, Joke | - |
item.contributor | Reyniers, Marie-Françoise | - |
item.contributor | JUNKERS, Tanja | - |
item.contributor | D'hooge, Dagmar R. | - |
item.contributor | Marin, Guy B. | - |
item.validation | ecoom 2018 | - |
item.fullcitation | Van Steenberge, Paul H. M.; VANDENBERGH, Joke; Reyniers, Marie-Françoise; JUNKERS, Tanja; D'hooge, Dagmar R. & Marin, Guy B. (2017) Kinetic Monte Carlo Generation of Complete Electron Spray Ionization Mass Spectra for Acrylate Macromonomer Synthesis. In: MACROMOLECULES, 50(7), p. 2625-2636. | - |
item.accessRights | Restricted Access | - |
item.fulltext | With Fulltext | - |
crisitem.journal.issn | 0024-9297 | - |
crisitem.journal.eissn | 1520-5835 | - |
Appears in Collections: | Research publications |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
acs.macromol.7b00333.pdf Restricted Access | Published version | 2.07 MB | Adobe PDF | View/Open Request a copy |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.