Computer-Guided Design of Photocatalyst for PET-RAFT Polymerisation 2021-11-26T10:51:37Z 2021-11-26T10:51:37Z 2019 en_US
dc.description.abstract In recent years, the use of photocatalysts (PCs) has found a broad range of applications in polymer synthesis, especially in precise temporal/spatial control, precise sequence control, selective and orthogonal polymerisation systems. The new discovery of PCs for photo-controlled reversible deactivation radical polymerisation (photo-RDRP) was generally performed using an experimental approach, where various PCs were tested. However, the experimental approach requires laborious synthesis work and lack efficiency. With the development of new computational tools, a rational design approach has emerged, which can allow a rapid discovery of new PCs. How the modification of substituents in the PCs affects their different properties (absorption, absorbance, redox-potential of excited states, quantum yields) can rapidly been uncovered by the aid of computation. Thereby, using large libraries of synthesized PCs, it is possible to establish correlations between structures and photocatalytic activities and guide design of new PCs. In this thesis, we pioneered fully computer-guided discoveries of new functional PCs for photo-RDRP mechanisms by firstly developing and investigating the design guidelines and then integrate the most state-of-art computational techniques to enable systematic methodologies of fully computer-guided design of PCs for photo-RDRP for the first time. en_US
dc.language English
dc.language.iso EN en_US
dc.rights CC-BY
dc.rights.uri en_US
dc.subject.other photocatalyst en_US
dc.subject.other polymerisation en_US
dc.title Computer-Guided Design of Photocatalyst for PET-RAFT Polymerisation en_US
dc.type Dataset en_US
dcterms.accessRights open access
dcterms.rightsHolder Copyright 2019, University of New South Wales en_US
dspace.entity.type Dataset en_US
unsw.contributor.researchDataCreator Boyer, Cyrille en_US
unsw.relation.OriginalPublicationAffiliation Boyer, Cyrille, Chemical Engineering, Engineering, en_US
unsw.relation.faculty Engineering
unsw.relation.projectDesc This project dedicates to investigate the structure-priperty-relationships of photocatalysts and develop state-of-art methodologies for photocatalyst design for PET-RAFT polymerisation. en_US
unsw.relation.projectTitle Design of photocatalyst for PET-RAFT polymerisation en_US School of Chemical Engineering
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