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Computer simulation studies of anisotropic systems XXIX. Quadrupolar Gay-Berne discs and chemically induced liquid crystal phases

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Computer simulation studies of anisotropic systems XXIX. Quadrupolar Gay-Berne discs and chemically induced liquid crystal phases. / Bates, M A ; Luckhurst, G R .

In: LIQUID CRYSTALS, Vol. 24, No. 2, 02.1998, p. 229-241.

Research output: Contribution to journalArticle

Harvard

Bates, MA & Luckhurst, GR 1998, 'Computer simulation studies of anisotropic systems XXIX. Quadrupolar Gay-Berne discs and chemically induced liquid crystal phases', LIQUID CRYSTALS, vol. 24, no. 2, pp. 229-241.

APA

Bates, M. A., & Luckhurst, G. R. (1998). Computer simulation studies of anisotropic systems XXIX. Quadrupolar Gay-Berne discs and chemically induced liquid crystal phases. LIQUID CRYSTALS, 24(2), 229-241.

Vancouver

Bates MA, Luckhurst GR. Computer simulation studies of anisotropic systems XXIX. Quadrupolar Gay-Berne discs and chemically induced liquid crystal phases. LIQUID CRYSTALS. 1998 Feb;24(2):229-241.

Author

Bates, M A ; Luckhurst, G R . / Computer simulation studies of anisotropic systems XXIX. Quadrupolar Gay-Berne discs and chemically induced liquid crystal phases. In: LIQUID CRYSTALS. 1998 ; Vol. 24, No. 2. pp. 229-241.

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@article{78f65d6eb8ec4cb8a871ce6123106ebc,
title = "Computer simulation studies of anisotropic systems XXIX. Quadrupolar Gay-Berne discs and chemically induced liquid crystal phases",
abstract = "Liquid crystal phases can be induced chemically by mixing compounds whose specific interactions are such that the transition temperature for the induced phase is higher than the melting points of the two compounds. A particularly dramatic example of such behaviour is the creation of a columnar nematic and a hexagonal columnar phase on mixing discotic multiynes with 2,4,7-trinitrofluorenone. Although the intense colour of the mixture indicates a strong charge-transfer band, it is uncertain as to whether the charge-transfer interaction between unlike molecules is enough to stabilize the induced liquid crystal phases. An alternative explanation for the formation of such phases involves an electrostatic quadrupolar interaction between the components, whose quadrupole moments differ in sign. This interaction weakens the face-to-face attraction for like particles while strengthening it for unlike particles. We have explored this possible explanation for chemically induced liquid crystal phases in discotic systems by modelling the basic interaction between discs with a Gay-Berne potential, to which is added a point quadrupolar interaction. We have determined the phase behaviour of the pure systems and their binary mixtures with constant pressure Monte Carlo simulations. It would seem that the quadrupolar interaction can account for many of the features of chemically induced liquid crystals.",
keywords = "MONTE-CARLO, POTENTIALS, MIXTURES",
author = "Bates, {M A} and Luckhurst, {G R}",
year = "1998",
month = "2",
language = "English",
volume = "24",
pages = "229--241",
journal = "LIQUID CRYSTALS",
issn = "0267-8292",
publisher = "Taylor and Francis Ltd.",
number = "2",

}

RIS (suitable for import to EndNote) - Download

TY - JOUR

T1 - Computer simulation studies of anisotropic systems XXIX. Quadrupolar Gay-Berne discs and chemically induced liquid crystal phases

AU - Bates, M A

AU - Luckhurst, G R

PY - 1998/2

Y1 - 1998/2

N2 - Liquid crystal phases can be induced chemically by mixing compounds whose specific interactions are such that the transition temperature for the induced phase is higher than the melting points of the two compounds. A particularly dramatic example of such behaviour is the creation of a columnar nematic and a hexagonal columnar phase on mixing discotic multiynes with 2,4,7-trinitrofluorenone. Although the intense colour of the mixture indicates a strong charge-transfer band, it is uncertain as to whether the charge-transfer interaction between unlike molecules is enough to stabilize the induced liquid crystal phases. An alternative explanation for the formation of such phases involves an electrostatic quadrupolar interaction between the components, whose quadrupole moments differ in sign. This interaction weakens the face-to-face attraction for like particles while strengthening it for unlike particles. We have explored this possible explanation for chemically induced liquid crystal phases in discotic systems by modelling the basic interaction between discs with a Gay-Berne potential, to which is added a point quadrupolar interaction. We have determined the phase behaviour of the pure systems and their binary mixtures with constant pressure Monte Carlo simulations. It would seem that the quadrupolar interaction can account for many of the features of chemically induced liquid crystals.

AB - Liquid crystal phases can be induced chemically by mixing compounds whose specific interactions are such that the transition temperature for the induced phase is higher than the melting points of the two compounds. A particularly dramatic example of such behaviour is the creation of a columnar nematic and a hexagonal columnar phase on mixing discotic multiynes with 2,4,7-trinitrofluorenone. Although the intense colour of the mixture indicates a strong charge-transfer band, it is uncertain as to whether the charge-transfer interaction between unlike molecules is enough to stabilize the induced liquid crystal phases. An alternative explanation for the formation of such phases involves an electrostatic quadrupolar interaction between the components, whose quadrupole moments differ in sign. This interaction weakens the face-to-face attraction for like particles while strengthening it for unlike particles. We have explored this possible explanation for chemically induced liquid crystal phases in discotic systems by modelling the basic interaction between discs with a Gay-Berne potential, to which is added a point quadrupolar interaction. We have determined the phase behaviour of the pure systems and their binary mixtures with constant pressure Monte Carlo simulations. It would seem that the quadrupolar interaction can account for many of the features of chemically induced liquid crystals.

KW - MONTE-CARLO

KW - POTENTIALS

KW - MIXTURES

M3 - Article

VL - 24

SP - 229

EP - 241

JO - LIQUID CRYSTALS

JF - LIQUID CRYSTALS

SN - 0267-8292

IS - 2

ER -