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Ordering of oblate hard particles between hybrid penetrable walls

2020-09-03Journal article Restricted access
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dc.contributor.authorAnquetil-Deck, Candy
dc.contributor.authorCleaver, Douglas J.
dc.contributor.authorTeixeira, Paulo
dc.date.accessioned2020-10-07T11:03:34Z
dc.date.available2020-10-07T11:03:34Z
dc.date.issued2020-09-03
dc.descriptionEste trabalho foi financiado pelo Concurso Anual para Projetos de Investigação, Desenvolvimento, Inovação e Criação Artística (IDI&CA) 2016 do Instituto Politécnico de Lisboa. Código de referência IPL/2019/DISCONEDGE_ISEL
dc.description.abstractWe report a Monte Carlo (MC) simulation study of a model discotic liquid crystal (DLC) confined between hybrid walls with controllable penetrability. The model consists of oblate hard Gaussian overlap (HGO) particles. Particle-substrate interactions are modeled as follows: each substrate sees a particle as a disc of zero thickness and diameter D less than or equal to that of the actual particle, sigma(0), embedded inside the particle and located halfway along, and perpendicular to, its minor axis. This allows us to control the anchoring properties of the substrates, from planar (edge-on) for D approximate to 0 to homeotropic (face-on) for D approximate to sigma(0), which can be done independently at either substrate. Depending on the values of D-s = D/sigma(0) at the top (D-s(t)) and bottom (D-s(b)) substrates, we find domains in (D-s(b), D-s(t)) space in which particle alignment is uniform planar (UP), is uniform homeotropic (UH), or varies linearly from planar at one substrate to homeotropic at the other (Lin). These domains are separated by regions of bistability (P-Lin and H-Lin), which appear to be wider than for prolate HGOs, and there may be also a small tristable (P-H-Lin) region. Results are compared with the predictions of density functional theory, implemented at the level of Onsager's second-virial approximation with Parsons-Lee rescaling. As in the case of symmetric confinement studied previously, the agreement between theory and simulation is substantially less good than for prolate HGOs: in particular, for the investigated substrate separation L = 6 sigma(0), the Lin configuration is never predicted. These discrepancies are likely a consequence of the fact that Onsager's theory is less accurate for discs than for rods.pt_PT
dc.description.versioninfo:eu-repo/semantics/publishedVersionpt_PT
dc.identifier.citationANQUETIL-DECK, Candy; CLEAVER, Douglas J.; TEIXEIRA, Paulo I. C. – Ordering of oblate hard particles between hybrid penetrable walls. Journal of Physical Chemistry B. ISSN 1520-6106. Vol. 124, N.º 35 (2020), pp. 7709-7716pt_PT
dc.identifier.doi10.1021/acs.jpcb.0c05027pt_PT
dc.identifier.issn1520-6106
dc.identifier.issn1520-5207
dc.identifier.urihttp://hdl.handle.net/10400.21/12278
dc.language.isoengpt_PT
dc.peerreviewedyespt_PT
dc.publisherAmerican Chemical Societypt_PT
dc.relationUIDB/00618/2020 - FCTpt_PT
dc.relationCenter for Theoretical and Computational Physics
dc.relation.publisherversionhttps://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.0c05027pt_PT
dc.subjectDiscotic liquid crystal (DLC)pt_PT
dc.subjectHybrid wallspt_PT
dc.subjectHard Gaussian overlap (HGO)pt_PT
dc.titleOrdering of oblate hard particles between hybrid penetrable wallspt_PT
dc.typejournal article
dspace.entity.typePublication
oaire.awardTitleCenter for Theoretical and Computational Physics
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDP%2F00618%2F2020/PT
oaire.citation.endPage7716pt_PT
oaire.citation.issue35pt_PT
oaire.citation.startPage7709pt_PT
oaire.citation.titleJournal of Physical Chemistry Bpt_PT
oaire.citation.volume124pt_PT
oaire.fundingStream6817 - DCRRNI ID
person.familyNameAnquetil-Deck
person.familyNameCleaver
person.familyNameTeixeira
person.givenNameCandy
person.givenNameDouglas
person.givenNamePaulo
person.identifier.ciencia-idB31A-0CBD-8AC4
person.identifier.orcid0000-0003-2444-125X
person.identifier.orcid0000-0002-4278-0098
person.identifier.orcid0000-0003-2315-2261
person.identifier.ridG-3950-2016
person.identifier.ridA-2682-2009
person.identifier.scopus-author-id7005895098
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.nameFundação para a Ciência e a Tecnologia
rcaap.rightsclosedAccesspt_PT
rcaap.typearticlept_PT
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