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Computer simulation of molecular organization in a nematogen. The role of thermodynamic parameters

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Abstract

Computer simulations of molecular organization in a nematogen, alkenyl bicyclohexylnitrile (ALBCHNL), have been carried out with respect to translational and orientational motions. The atomic net charge and dipole moment at each atomic center has been evaluated using the complete neglect of differential overlap (CNDO/2) method. The modified Rayleigh-Schroedinger perturbation theory, along with multicentered-multipole expansion method, has been employed to evaluate long-range intermolecular interactions, while a “6-exp” potential function has been assumed for short-range interactions. The total interaction energy values obtained through these computations have been used as input to calculate the thermodynamical parameters such as entropy and Helmholtz free energy of each configuration at room temperature (300 K), nematic-isotropic transition (364.7 K) and above transition temperature (450 K). An attempt has been made to understand the molecular organization, to develop a new and interesting model for nematogen based on the thermodynamic parameters introduced in this article.

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Authors and Affiliations

  1. Liquid Crystal Research Laboratory, Post-Graduate Department of Physics, Andhra Loyola College, Vijayawada, 520 008, A.P., India

    V. Gayatri, P. Lakshmi Praveen & Durga P. Ojha

Authors
  1. V. Gayatri
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  2. P. Lakshmi Praveen
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  3. Durga P. Ojha
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Correspondence to Durga P. Ojha.

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The text was submitted by the authors in English.

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Gayatri, V., Lakshmi Praveen, P. & Ojha, D.P. Computer simulation of molecular organization in a nematogen. The role of thermodynamic parameters. Russ J Gen Chem 80, 2048–2053 (2010). https://doi.org/10.1134/S1070363210100270

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  • DOI: https://doi.org/10.1134/S1070363210100270

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