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dc.contributor.authorChiappini, Massimiliano
dc.contributor.authorDussi, Simone
dc.contributor.authorFrka-Petesic, Bruno
dc.contributor.authorVignolini, Silvia
dc.contributor.authorDijkstra, Marjolein
dc.date.accessioned2021-12-14T00:30:31Z
dc.date.available2021-12-14T00:30:31Z
dc.date.issued2022-01-07
dc.identifier.issn0021-9606
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/331369
dc.description.abstractCellulose nanocrystals (CNCs) are naturally sourced elongated nanocolloids that form cholesteric phases in water and apolar solvents. It is well accepted that CNCs are made of bundles of crystalline microfibrils clustered side-by-side, and there is growing evidence that each individual microfibril is twisted. Yet, the origin of the chiral interactions between CNCs remains unclear. In this work, CNCs are described with a simple model of chiral hard splinters, enabling the prediction of the pitch using density functional theory and Monte Carlo simulations. The predicted pitch P compares well with experimental observations in cotton-based CNC dispersions in apolar solvents using surfactants but also with qualitative trends caused by fractionation or tip sonication in aqueous suspensions. These results suggest that the bundle shape induces an entropy-driven chiral interaction between CNCs, which is the missing link in explaining how chirality is transferred from the molecular scale of cellulose chains to the cholesteric order.
dc.description.sponsorshipBBSRC David Phillips fellowship [BB/K014617/1]. EPSRC [EP/K503757/1, EP/R511675/1].
dc.publisherAIP Publishing
dc.rightsAll Rights Reserved
dc.rights.urihttp://www.rioxx.net/licenses/all-rights-reserved
dc.titleModeling the cholesteric pitch of apolar cellulose nanocrystal suspensions using a chiral hard-bundle model.
dc.typeArticle
dc.publisher.departmentDepartment of Chemistry
dc.date.updated2021-12-09T23:24:02Z
prism.publicationNameJ Chem Phys
dc.identifier.doi10.17863/CAM.78820
dcterms.dateAccepted2021-12-09
rioxxterms.versionofrecord10.1063/5.0076123
rioxxterms.versionAM
dc.contributor.orcidFrka-Petesic, Bruno [0000-0001-5002-5685]
dc.contributor.orcidVignolini, Silvia [0000-0003-0664-1418]
dc.identifier.eissn1089-7690
rioxxterms.typeJournal Article/Review
pubs.funder-project-idBiotechnology and Biological Sciences Research Council (BB/K014617/1)
pubs.funder-project-idEngineering and Physical Sciences Research Council (EP/K503757/1)
pubs.funder-project-idEngineering and Physical Sciences Research Council (EP/R511675/1)
pubs.funder-project-idEuropean Research Council (639088)
cam.issuedOnline2021-12-13
datacite.issupplementedby.urlhttps://doi.org/10.17863/CAM.53675
cam.orpheus.successTue Feb 01 19:02:27 GMT 2022 - Embargo updated
cam.depositDate2021-12-09
pubs.licence-identifierapollo-deposit-licence-2-1
pubs.licence-display-nameApollo Repository Deposit Licence Agreement
rioxxterms.freetoread.startdate2021-12-13


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