The University of Southampton
University of Southampton Institutional Repository

X-ray scattering patterns of model liquid crystals from computer simulation: calculation and analysis

X-ray scattering patterns of model liquid crystals from computer simulation: calculation and analysis
X-ray scattering patterns of model liquid crystals from computer simulation: calculation and analysis
We have simulated the x-ray scattering patterns for the isotropic, nematic, smectic A, and smectic B phases formed by the Gay–Berne model mesogen GB(4.4,20.0,1,1). We have used these scattering patterns for two quite different purposes. First, they have been employed to confirm the previous identification of the phases formed by this Gay–Berne mesogen, building on the considerable knowledge base created from x-ray scattering studies of real liquid crystal phases. Second, we have analyzed the simulated scattering patterns to obtain quantitative structural information about the mesophases using several approximate routes. The structural parameters include the nearest neighbor separation, the layer spacing, and translational order parameters of the smectic phase and the singlet orientational distribution function of the nematic phase. Since these quantities have already been determined from previous simulations, we are able to provide a unique test of the approximations used to extract them from the scattering patterns. The success of this investigation has required the use of sensibly large systems and so we have sought to understand, in a quantitative manner, how the size and geometry of the system influences the scattering pattern.
anisotropic systems, order-parameter, nematic phase, diffraction
0021-9606
6605-6614
Bates, Martin A.
6001a185-ebdb-4ed1-959c-6bba80c61ed2
Luckhurst, Geoffrey R.
7807d1c6-54a1-414f-9abe-22de4d9c30f7
Bates, Martin A.
6001a185-ebdb-4ed1-959c-6bba80c61ed2
Luckhurst, Geoffrey R.
7807d1c6-54a1-414f-9abe-22de4d9c30f7

Bates, Martin A. and Luckhurst, Geoffrey R. (2003) X-ray scattering patterns of model liquid crystals from computer simulation: calculation and analysis. The Journal of Chemical Physics, 118 (14), 6605-6614. (doi:10.1063/1.1557525).

Record type: Article

Abstract

We have simulated the x-ray scattering patterns for the isotropic, nematic, smectic A, and smectic B phases formed by the Gay–Berne model mesogen GB(4.4,20.0,1,1). We have used these scattering patterns for two quite different purposes. First, they have been employed to confirm the previous identification of the phases formed by this Gay–Berne mesogen, building on the considerable knowledge base created from x-ray scattering studies of real liquid crystal phases. Second, we have analyzed the simulated scattering patterns to obtain quantitative structural information about the mesophases using several approximate routes. The structural parameters include the nearest neighbor separation, the layer spacing, and translational order parameters of the smectic phase and the singlet orientational distribution function of the nematic phase. Since these quantities have already been determined from previous simulations, we are able to provide a unique test of the approximations used to extract them from the scattering patterns. The success of this investigation has required the use of sensibly large systems and so we have sought to understand, in a quantitative manner, how the size and geometry of the system influences the scattering pattern.

Full text not available from this repository.

More information

Published date: 8 April 2003
Keywords: anisotropic systems, order-parameter, nematic phase, diffraction
Organisations: Chemistry

Identifiers

Local EPrints ID: 19898
URI: https://eprints.soton.ac.uk/id/eprint/19898
ISSN: 0021-9606
PURE UUID: 4c03b1f3-c019-42e1-8eb4-850a2540aa57

Catalogue record

Date deposited: 23 Feb 2006
Last modified: 15 Jul 2019 19:26

Export record

Altmetrics

Download statistics

Downloads from ePrints over the past year. Other digital versions may also be available to download e.g. from the publisher's website.

View more statistics

Atom RSS 1.0 RSS 2.0

Contact ePrints Soton: eprints@soton.ac.uk

ePrints Soton supports OAI 2.0 with a base URL of https://eprints.soton.ac.uk/cgi/oai2

This repository has been built using EPrints software, developed at the University of Southampton, but available to everyone to use.

We use cookies to ensure that we give you the best experience on our website. If you continue without changing your settings, we will assume that you are happy to receive cookies on the University of Southampton website.

×