Predicting Monomers for Use in Polymerization-Induced Self-Assembly

Jeffrey C. Foster; Spyridon Varlas; Benoit Couturaud; Joseph R. Jones; Robert Keogh; Robert T. Mathers; Rachel K. O'Reilly

doi:10.1002/anie.201809614

Predicting Monomers for Use in Polymerization-Induced Self-Assembly

Jeffrey C. Foster, Spyridon Varlas, Benoit Couturaud, Joseph R. Jones, Robert Keogh, Robert T. Mathers, Rachel K. O'Reilly

Research output: Contribution to journal › Article › peer-review

86 Scopus citations

Abstract

We report an in silico method to predict monomers suitable for use in polymerization-induced self-assembly (PISA). By calculating the dependence of LogP_oct /surface area (SA) on the length of the growing polymer chain, the change in hydrophobicity during polymerization was determined. This allowed for evaluation of the capability of a monomer to polymerize to form self-assembled structures during chain extension. Using this method, we identified five new monomers for use in aqueous PISA via reversible addition-fragmentation chain transfer (RAFT) polymerization, and confirmed that these all successfully underwent PISA to produce nanostructures of various morphologies. The results obtained using this method correlated well with and predicted the differences in morphology obtained from the PISA of block copolymers of similar molecular weight but different chemical structures. Thus, we propose this method can be utilized for the discovery of new monomers for PISA and also the prediction of their self-assembly behavior.

Original language	English
Pages (from-to)	15733-15737
Number of pages	5
Journal	Angewandte Chemie - International Edition
Volume	57
Issue number	48
DOIs	https://doi.org/10.1002/anie.201809614
State	Published - Nov 26 2018
Externally published	Yes

Funding

This work was supported by the ERC (615142). B.C. acknowledges funding from the European Union≫s Horizon 2020 research and innovation programme under the Marie Sklo-dowska-Curie grant agreement No 703934, FluoroDendri-Nostic project. Advanced BioImaging Research Technology Platform, BBSRC ALERT14 award BB/M01228X/1 is thanked for supporting cryo-TEM analysis, and Dr. S. Bakker, University of Warwick, is thanked for assistance. This work was supported by the ERC (615142). B.C. acknowledges funding from the European Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie grant agreement No 703934, FluoroDendriNostic project. Advanced BioImaging Research Technology Platform, BBSRC ALERT14 award BB/M01228X/1 is thanked for supporting cryo-TEM analysis, and Dr. S. Bakker, University of Warwick, is thanked for assistance.

Funders	Funder number
Advanced BioImaging Research Technology Platform
BBSRC ALERT14	BB/M01228X/1
European Union's Horizon 2020
Marie Sklo-dowska-Curie
Horizon 2020 Framework Programme
Seventh Framework Programme	615142, 703934
University of Warwick
European Research Council
Alzheimer Society of B.C.

Keywords

PISA
RAFT polymerization
nanoparticles
polymer hydrophobicity
structure–property relationships

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10.1002/anie.201809614

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title = "Predicting Monomers for Use in Polymerization-Induced Self-Assembly",

abstract = "We report an in silico method to predict monomers suitable for use in polymerization-induced self-assembly (PISA). By calculating the dependence of LogPoct /surface area (SA) on the length of the growing polymer chain, the change in hydrophobicity during polymerization was determined. This allowed for evaluation of the capability of a monomer to polymerize to form self-assembled structures during chain extension. Using this method, we identified five new monomers for use in aqueous PISA via reversible addition-fragmentation chain transfer (RAFT) polymerization, and confirmed that these all successfully underwent PISA to produce nanostructures of various morphologies. The results obtained using this method correlated well with and predicted the differences in morphology obtained from the PISA of block copolymers of similar molecular weight but different chemical structures. Thus, we propose this method can be utilized for the discovery of new monomers for PISA and also the prediction of their self-assembly behavior.",

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AU - Foster, Jeffrey C.

AU - Varlas, Spyridon

AU - Couturaud, Benoit

AU - Jones, Joseph R.

AU - Keogh, Robert

AU - Mathers, Robert T.

AU - O'Reilly, Rachel K.

PY - 2018/11/26

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N2 - We report an in silico method to predict monomers suitable for use in polymerization-induced self-assembly (PISA). By calculating the dependence of LogPoct /surface area (SA) on the length of the growing polymer chain, the change in hydrophobicity during polymerization was determined. This allowed for evaluation of the capability of a monomer to polymerize to form self-assembled structures during chain extension. Using this method, we identified five new monomers for use in aqueous PISA via reversible addition-fragmentation chain transfer (RAFT) polymerization, and confirmed that these all successfully underwent PISA to produce nanostructures of various morphologies. The results obtained using this method correlated well with and predicted the differences in morphology obtained from the PISA of block copolymers of similar molecular weight but different chemical structures. Thus, we propose this method can be utilized for the discovery of new monomers for PISA and also the prediction of their self-assembly behavior.

AB - We report an in silico method to predict monomers suitable for use in polymerization-induced self-assembly (PISA). By calculating the dependence of LogPoct /surface area (SA) on the length of the growing polymer chain, the change in hydrophobicity during polymerization was determined. This allowed for evaluation of the capability of a monomer to polymerize to form self-assembled structures during chain extension. Using this method, we identified five new monomers for use in aqueous PISA via reversible addition-fragmentation chain transfer (RAFT) polymerization, and confirmed that these all successfully underwent PISA to produce nanostructures of various morphologies. The results obtained using this method correlated well with and predicted the differences in morphology obtained from the PISA of block copolymers of similar molecular weight but different chemical structures. Thus, we propose this method can be utilized for the discovery of new monomers for PISA and also the prediction of their self-assembly behavior.

KW - PISA

KW - RAFT polymerization

KW - nanoparticles

KW - polymer hydrophobicity

KW - structure–property relationships

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Predicting Monomers for Use in Polymerization-Induced Self-Assembly

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