Theory of static correlations in a fluid of linear molecules

https://doi.org/10.1016/0038-1098(74)90225-7Get rights and content

Abstract

A computationally convenient technique for calculating static correlations in a fluid of rigid, cylindrically symmetric molecules is proposed. As an example, the method is used to calculate correlations in a fluid of hard, fairly short, linear molecules. An indication of a phase transition from an isotropic to an aligned state is found for particular molecular shapes and packing densities.

Résumé

Für eine Flussigkeit aus starren zylinder-symmetrischen Molekülen wird eine für numerische Zwecke bequeme Methode zur Berechnung statischer Korrelationen vorgeschlagen. Als Beispiel werden Korrelationen in einer Flussigkeit aus harten, ziemlich kurzen linearen Molekülen mit dieser Methode berechnet. Für spezielle Molekülgestalt und Packungsdichte wird ein Hinweis auf einen Phasenübergang von einem isotropen zu einem ausgerichteten Zustand gefunden.

References (16)

  • The Equilibrium Theory of Classical Liquids

    (1964)
  • W. Maier et al.

    Z. Naturforsch

    (1959)

    Z. Naturforsch

    (1960)
    S. Chandrasekhar et al.

    Acta Crystallogr.

    (1971)
  • K.K. Kobayashi et al.

    Phys. Lett.

    (1973)
  • H.C. Andersen et al.

    J. Chem. Phys.

    (1972)
  • L. Blum

    J. Chem. Phys.

    (1972)
  • V.F. Sears

    Can. J. Phys.

    (1966)
There are more references available in the full text version of this article.

Cited by (38)

  • Biaxial planar nematic layered structures of highly confined prolate hard ellipsoids

    2022, Physica A: Statistical Mechanics and its Applications
  • Structure of hard ellipsoids: The Gaussian overlap model

    2005, Journal of Molecular Liquids
    Citation Excerpt :

    As the anisotropy in the shape of molecules (or in interactions) and the value of fluid density ρf increases, more harmonics are needed to get proper convergence. We have found that the series get converged if we truncate the series at the value of l indices equal to 6 for molecules with x0≤3.0 [15]. Though it is desirable to include higher-order harmonics, i.e., for l > 6, it will increase the computational time manifold.

View all citing articles on Scopus

Now at Brookhaven National Laboratory, Upton, New York 11973, U.S.A.

View full text