Cage effects in the orientational dynamics of a Gay-Berne mesogen

G  Saielli; A  Polimeno; P L  Nordio; M A  Bates; G R  Luckhurst

Cage effects in the orientational dynamics of a Gay-Berne mesogen

G Saielli, A Polimeno, P L Nordio, M A Bates, G R Luckhurst

Chemistry

Research output: Contribution to journal › Article › peer-review

Abstract

The dynamical features of a Gay-Beme mesogen have been investigated through an analysis of molecular dynamics simulation data. The cage potential confining instantaneously the orientational motion of the molecules, for both the isotropic and nematic phases have been defined and parameterised. The statistical analysis of the data obtained from the MD simulations show that no significant differences exist in the local structural and dynamical properties of the cage in the isotropic and nematic phases, but that a clear dependence of the cage potential does exist with respect to its orientation in the nematic phase.

Original language	English
Pages (from-to)	47-59
Number of pages	13
Journal	Molecular Crystals and Liquid Crystals
Volume	336
Publication status	Published - 1999

Keywords

cage
orientational dynamics
Gay-Berne mesogen
liquid crystal

Cite this

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title = "Cage effects in the orientational dynamics of a Gay-Berne mesogen",

abstract = "The dynamical features of a Gay-Beme mesogen have been investigated through an analysis of molecular dynamics simulation data. The cage potential confining instantaneously the orientational motion of the molecules, for both the isotropic and nematic phases have been defined and parameterised. The statistical analysis of the data obtained from the MD simulations show that no significant differences exist in the local structural and dynamical properties of the cage in the isotropic and nematic phases, but that a clear dependence of the cage potential does exist with respect to its orientation in the nematic phase.",

keywords = "cage, orientational dynamics, Gay-Berne mesogen, liquid crystal",

author = "G Saielli and A Polimeno and Nordio, {P L} and Bates, {M A} and Luckhurst, {G R}",

year = "1999",

language = "English",

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pages = "47--59",

journal = "Molecular Crystals and Liquid Crystals",

issn = "1542-1406",

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T1 - Cage effects in the orientational dynamics of a Gay-Berne mesogen

AU - Saielli, G

AU - Polimeno, A

AU - Nordio, P L

AU - Bates, M A

AU - Luckhurst, G R

PY - 1999

Y1 - 1999

N2 - The dynamical features of a Gay-Beme mesogen have been investigated through an analysis of molecular dynamics simulation data. The cage potential confining instantaneously the orientational motion of the molecules, for both the isotropic and nematic phases have been defined and parameterised. The statistical analysis of the data obtained from the MD simulations show that no significant differences exist in the local structural and dynamical properties of the cage in the isotropic and nematic phases, but that a clear dependence of the cage potential does exist with respect to its orientation in the nematic phase.

AB - The dynamical features of a Gay-Beme mesogen have been investigated through an analysis of molecular dynamics simulation data. The cage potential confining instantaneously the orientational motion of the molecules, for both the isotropic and nematic phases have been defined and parameterised. The statistical analysis of the data obtained from the MD simulations show that no significant differences exist in the local structural and dynamical properties of the cage in the isotropic and nematic phases, but that a clear dependence of the cage potential does exist with respect to its orientation in the nematic phase.

KW - cage

KW - orientational dynamics

KW - Gay-Berne mesogen

KW - liquid crystal

M3 - Article

SN - 1542-1406

VL - 336

SP - 47

EP - 59

JO - Molecular Crystals and Liquid Crystals

JF - Molecular Crystals and Liquid Crystals

ER -