eprintid: 1407465
rev_number: 29
eprint_status: archive
userid: 608
dir: disk0/01/40/74/65
datestamp: 2013-09-27 19:22:02
lastmod: 2021-10-16 22:08:19
status_changed: 2016-02-29 15:22:04
type: article
metadata_visibility: show
item_issues_count: 0
creators_name: Germano, G
creators_name: Allen, MP
creators_name: Masters, AJ
title: Simultaneous calculation of the helical pitch and the twist elastic constant in chiral liquid crystals from intermolecular torques
ispublished: pub
divisions: UCL
divisions: B04
divisions: C05
divisions: F48
note: Reprinted with permission from Germano, G; Allen, MP; Masters, AJ; (2002) Simultaneous calculation of the helical pitch and the twist elastic constant in chiral liquid crystals from intermolecular torques. Journal of Chemical Physics, 116 (21) pp. 9422-9430. 10.1063/1.1475747. Copyright 2002, American Institute of Physics.
abstract: We present a molecular simulation method that yields simultaneously the equilibrium pitch wave
number q and the twist elastic constant K2 of a chiral nematic liquid crystal by sampling the torque
density. A simulation of an untwisted system in periodic boundary conditions gives the product K2q;
a further simulation with a uniform twist applied provides enough information to separately
determine the two factors. We test our new method for a model potential, comparing the results with
K2q from a thermodynamic integration route, and with K2 from an order fluctuation analysis. We
also present a thermodynamic perturbation theory analysis valid in the limit of weak chirality.
date: 2002-06-01
official_url: http://dx.doi.org/10.1063/1.1475747
vfaculties: VENG
oa_status: green
full_text_type: pub
language: eng
primo: open
primo_central: open_green
verified: verified_manual
elements_source: WoS-Lite
elements_id: 904461
doi: 10.1063/1.1475747
lyricists_name: Germano, Guido
lyricists_id: GGERM33
full_text_status: public
publication: Journal of Chemical Physics
volume: 116
number: 21
pagerange: 9422-9430
issn: 0021-9606
citation:        Germano, G;    Allen, MP;    Masters, AJ;      (2002)    Simultaneous calculation of the helical pitch and the twist elastic constant in chiral liquid crystals from intermolecular torques.                   Journal of Chemical Physics , 116  (21)   pp. 9422-9430.    10.1063/1.1475747 <https://doi.org/10.1063/1.1475747>.       Green open access   
 
document_url: https://discovery.ucl.ac.uk/id/eprint/1407465/1/JChemPhys_116_9422_2002.pdf