A STOCHASTIC CAGE MODEL FOR THE ORIENTATIONAL DYNAMICS OF SINGLE MOLECULES IN NEMATIC PHASES

Diego Frezzato, Giacomo Saielli, Antonino Polimeno () and Pier Luigi Nordio
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Diego Frezzato: Dipartimento di Chimica Fisica dell'Università di Padova, Via Loredan 2, 35131 Padova, Italy
Giacomo Saielli: Dipartimento di Chimica Fisica dell'Università di Padova, Via Loredan 2, 35131 Padova, Italy
Antonino Polimeno: Dipartimento di Chimica Fisica dell'Università di Padova, Via Loredan 2, 35131 Padova, Italy
Pier Luigi Nordio: Dipartimento di Chimica Fisica dell'Università di Padova, Via Loredan 2, 35131 Padova, Italy

International Journal of Modern Physics C (IJMPC), 1999, vol. 10, issue 02n03, 375-389

Abstract: A stochastic cage model for the orientational dynamics of a molecule in isotropic and nematic phases of a liquid crystal has been developed, following the methodology introduced in Refs. 1, 2. The model has been parameterized on the basis of statistical data obtained from the analysis of Molecular Dynamics (MD) simulations of a Gay–Berne mesogen and is based on the general assumption of a timescale separation between the fast inertial librational motion inside the instantaneous cage potential and the slow diffusive motion of the cage itself. The model is able to reproduce single molecule time correlation functions both for the angular momentum and the reorientation of the long molecular axis of the molecule. A complete description of the dynamics of a Gay–Berne particle is given with a single set of physical parameters, from a very fast (hundreds of femtoseconds) timescale up to a timescale of nanoseconds.

Keywords: Stochastic models; Cage dynamics; Liquid crystals (search for similar items in EconPapers)
Date: 1999
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DOI: 10.1142/S0129183199000280

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