A machine-readable online database for rate coefficients in radical polymerization

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dc.contributor.authorVan Herck J
dc.contributor.authorHarrisson S
dc.contributor.authorHutchinson RA
dc.contributor.authorJunkers T
dc.contributor.authorRussell, Greg
dc.date.accessioned2021-08-19T04:04:06Z
dc.date.available2021-08-19T04:04:06Z
dc.date.issued2021en
dc.date.updated2021-07-01T09:31:10Z
dc.description.abstractAn online database created and curated by an IUPAC subcommittee is introduced. It is designed to act as central access point for finding reliable kinetic data on radical polymerizations. The database can be accessed via a webinterface or via Python code available for download, and at the moment consists mostly of propagation rate coefficient data. Expansion to other coefficients, and eventually also other types of polymerization, is anticipated in time. Monomers can be searched by name, CAS number, SMILES notation or their InChI and InChiKey descriptors. The database returns values for Arrhenius parameters for the chosen reaction, key information for measurement conditions, and information as to whether the respective value has been subject to benchmarking by IUPAC. The aim of the database is to simplify the search for coefficients, and to unify modelling approaches in the community. Further, since the database is designed to be fully machine-readable, it allows for direct integration into software code, which enables advanced machine-learning and other computer-based research.en
dc.identifier.citationVan Herck J, Harrisson S, Hutchinson RA, Russell GT, Junkers T A machine-readable online database for rate coefficients in radical polymerization. Polymer Chemistry. 12(25). 3688-3692.en
dc.identifier.doihttp://doi.org/10.1039/d1py00544h
dc.identifier.issn1759-9954
dc.identifier.issn1759-9962
dc.identifier.urihttps://hdl.handle.net/10092/102285
dc.languageen
dc.language.isoen
dc.publisherRoyal Society of Chemistry (RSC)en
dc.rightsAll rights reserved unless otherwise stateden
dc.rights.urihttp://hdl.handle.net/10092/17651en
dc.subject.anzsrc0303 Macromolecular and Materials Chemistryen
dc.subject.anzsrc0307 Theoretical and Computational Chemistryen
dc.subject.anzsrcFields of Research::34 - Chemical sciences::3407 - Theoretical and computational chemistry::340701 - Computational chemistryen
dc.subject.anzsrcFields of Research::34 - Chemical sciences::3403 - Macromolecular and materials chemistry::340306 - Polymerisation mechanismsen
dc.subject.anzsrcFields of Research::34 - Chemical sciences::3406 - Physical chemistry::340607 - Reaction kinetics and dynamicsen
dc.subject.anzsrcFields of Research::46 - Information and computing sciences::4605 - Data management and data science::460505 - Database systemsen
dc.titleA machine-readable online database for rate coefficients in radical polymerizationen
dc.typeJournal Articleen
uc.collegeFaculty of Science
uc.departmentSchool of Physical & Chemical Sciences
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