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Incorporating particle flexibility in a density functional description of nematics and cholesterics

Abstract:

We describe a general implementation of the Fynewever–Yethiraj density functional theory (DFT) for the investigation of nematic and cholesteric self-assembly in arbitrary solutions of semi-flexible polymers. The basic assumptions of the theory are discussed in the context of other generalised Onsager descriptions for flexible polyatomic systems. The location of the isotropic-to-nematic phase transition is found to be in good agreement with molecular simulations for elongated chains up to rela...

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Publication status:
Published
Peer review status:
Peer reviewed
Version:
Accepted Manuscript

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Publisher copy:
10.1080/00268976.2018.1464226

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Institution:
University of Oxford
Division:
MPLS Division
Department:
Chemistry; Physical & Theoretical Chem
Role:
Author
More by this author
Institution:
University of Oxford
Division:
MPLS Division
Department:
Chemistry; Physical & Theoretical Chem
Oxford college:
Queens College
Role:
Author
ORCID:
0000-0002-2226-9524
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Grant:
H2020 Marie Sklodowska-Curie Actions (grant number 641839)
Publisher:
Taylor & Francis Publisher's website
Journal:
Molecular Physics Journal website
Volume:
116
Issue:
21-22
Pages:
2773-2791
Publication date:
2018-05-03
Acceptance date:
2018-03-30
DOI:
EISSN:
1362-3028
ISSN:
0026-8976
Pubs id:
pubs:822196
URN:
uri:35fc18af-8661-4a62-9350-6fc030d4680c
UUID:
uuid:35fc18af-8661-4a62-9350-6fc030d4680c
Local pid:
pubs:822196

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