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A Stochastic Cage Model For The Orientational Dynamics Of Single Molecules In Nematic Phases

Author

Listed:
  • 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)

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.

Suggested Citation

  • Diego Frezzato & Giacomo Saielli & Antonino Polimeno & Pier Luigi Nordio, 1999. "A Stochastic Cage Model For The Orientational Dynamics Of Single Molecules In Nematic Phases," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 10(02n03), pages 375-389.
    • Handle: RePEc:wsi:ijmpcx:v:10:y:1999:i:02n03:n:s0129183199000280
    DOI: 10.1142/S0129183199000280
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