Monte Carlo investigations of a Gay—Berne liquid crystal

Berardi, Roberto; Emerson, Andrew; Zannoni, Claudio

doi:10.1039/ft9938904069

Cited by 204 publications

(174 citation statements)

References 34 publications

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“…In fig. 7 we see an example of g(r 12 , β r 12 ) for a Gay-Berne system [18]. We notice that the radial distribution is not isotropic even in the nematic phase and that it changes quite significantly with temperature.…”

Section: Intermolecular Vector Correlation Functionsmentioning

confidence: 99%

“…Since P (J ) 2 is Figure 4. Orientational order parameters P2 , P4 as a function of scaled temperature for a Gay-Berne system [17,18]. We show results for a for N=512 (•) and N=1000 system in cooling ( , ) and heating ( , ✷) sequences.…”

Section: Second Rankmentioning

confidence: 99%

“…4 we show, as an application of these techniques, the order parameters P 2 , P 4 obtained from MC simulations for a Gay-Berne liquid crystal [18].…”

Section: Fourth Rankmentioning

confidence: 99%

“…More generally it is useful to define distributions along different orientations ω r 12 of the intermolecular vector relative to the director [29,30,18]:…”

Section: Intermolecular Vector Correlation Functionsmentioning

confidence: 99%

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Liquid Crystal Observables: Static and Dynamic Properties

Zannoni

2000

Advances in the Computer Simulatons of Liquid Crystals

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Abstract. In this Chapter we introduce the description of single and pair particle static properties of liquid crystals, and discuss their calculation from computer simulations. We also briefly describe the calculation of dynamic properties from molecular dynamics simulations using Linear Response theory. Single particle propertiesWe consider a system of N molecules at certain specified thermodynamic conditions. Typically we shall consider that volume V and temperature T are fixed together with N (canonical conditions), but we shall also refer to the case where pressure P is fixed together with T (isobaric conditions). We assume the molecules to be classical, rigid particles with centre of mass at position r and orientation ω given for instance by a set of three Euler angles (α, β, γ), or only two angles (α, β) as illustrated in fig. 1 if we can assume that the molecules have cylindrical symmetry [1].We shall discuss the calculation of observables in liquid crystals [2] in fairly general terms, but adopting a rather special point of view, that of computer simulations. As will be clear from the contributions in this book, computer simulations techniques [3] actually generate configurations of the system, i.e. sets of positions r i = (x i , y i , z i ) and orientations ω i of all the particles. In particular the Monte Carlo (MC) method generates equilibrium configurations, albeit non necessarily in the proper time order, while Molecular Dynamics (MD) actually generates configurations time step after time step in their natural time sequence. In this last case configurations consists not only of positions and orientations, but also of the full set of linear and angular velocities.published as: C. Zannoni, Liquid crystal observables: static and dynamic

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Section: Intermolecular Vector Correlation Functionsmentioning

confidence: 99%

Section: Second Rankmentioning

confidence: 99%

“…4 we show, as an application of these techniques, the order parameters P 2 , P 4 obtained from MC simulations for a Gay-Berne liquid crystal [18].…”

Section: Fourth Rankmentioning

confidence: 99%

“…More generally it is useful to define distributions along different orientations ω r 12 of the intermolecular vector relative to the director [29,30,18]:…”

Section: Intermolecular Vector Correlation Functionsmentioning

confidence: 99%

See 2 more Smart Citations

Liquid Crystal Observables: Static and Dynamic Properties

Zannoni

2000

Advances in the Computer Simulatons of Liquid Crystals

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show abstract

“…These parameters are chosen to ensure a fairly wide nematic range 2X4 6 T Ã 6 3X55 [11]. The dimensionless temperature used here was T Ã 2X8, which is well within the nematic phase.…”

Section: Details Of the Simulationsmentioning

confidence: 99%