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Simulations of liquid crystals: Bulk structure and interfacial properties

Akino, N; Germano, G; Phuong, NH; Schmid, F; Allen, MP; (2002) Simulations of liquid crystals: Bulk structure and interfacial properties. In: Rollnik, H and Wolf, D, (eds.) NIC Symposium 2001. (pp. 335-346). John von Neumann Institute for Computing: Jülich, Germany. Green open access

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Abstract

We present large scale molecular dynamics simulations of liquid crystals, which are modeled as fluids of soft repulsive ellipsoidal molecules. In the first part of the paper, we discuss the bulk structure of nematic liquid crystals. The direct correlation function (DCF) has been determined for the first time in a nematic fluid without any approximations. We demonstrate that it can be used to calculate the Frank elastic constants, which are important phenomenological parameters in the continuum theory of liquid crystals. In the second part, we consider an interface between a nematic and an isotropic phase. The interplay between the surface tension and the elastic interactions in the nematic phase leads to an unusual fluctuation spectrum.

Type: Book chapter
Title: Simulations of liquid crystals: Bulk structure and interfacial properties
ISBN: 300009055X
Open access status: An open access version is available from UCL Discovery
Publisher version: http://www.john-von-neumann-institut.de/nic/EN/Pub...
Language: English
Additional information: Proceedings of the NIC Symposium 2001, Forschungszentrum Jülich, Germany, 5-6 December 2001. Copyright © 2002 by John von Neumann Institute for Computing. Permission to make digital or hard copies of portions of this work for personal or classroom use is granted provided that the copies are not made or distributed for profit or commercial advantage and that copies bear this notice and the full citation on the first page. To copy otherwise requires prior specific permission by the publisher mentioned above.
UCL classification: UCL
UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Computer Science
URI: https://discovery.ucl.ac.uk/id/eprint/1475077
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