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J Chem Phys. 2010 Apr 14;132(14):144902. doi: 10.1063/1.3383242.

The role played by self-orientational properties in nematics of colloids with molecules axially symmetric.

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Departamento de Actuaria, Física y Matemáticas, UDLA, Puebla, Cholula, 72820 Puebla, Mexico.


The self-orientational structure factor as well as the short-time self-orientational diffusion coefficient is computed for colloids composed by nonspherical molecules. To compute the short-time dynamics the hydrodynamic interactions are not taken into account. The hard molecules with at least one symmetry axis considered are: rods, spherocylinders, and tetragonal parallelepipeds. Because both orientational properties in study are written in terms of the second and fourth order parameters, these automatically hold the features of the order parameters. That is, they present a discontinuity for first order transitions, determining in this way the spinodal line. In order to analyze the nematic phase only, we choose the appropriate values for the representative quantities that characterize the molecules. Different formalisms are used to compute the structural properties: de Gennes-Landau approach, Smoluchowski equation and computer simulations. Some of the necessary inputs are taken from literature. Our results show that the self-orientational properties play an important role in the characterization and the localization of axially symmetric phases. While the self-structure decreases throughout the nematics, the short-time self-diffusion does not decrease but rather increases. We study the evolution of the second and fourth order parameters; we find different responses for axial and biaxial nematics, predicting the possibility of a biaxial nematics in tetragonal parallelepiped molecules. By considering the second order in the axial-biaxial phase transition, with the support of the self-orientational structure factor, we are able to propose the density at which this occurs. The short-time dynamics is able to predict a different value in the axial and the biaxial phases. Because the different behavior of the fourth order parameter, the diffusion coefficient is lower for a biaxial phase than for an axial one. Therefore the self-structure factor is able to localize continuous phase transitions involving axially symmetric phases and the short-time self-orientational diffusion is able to distinguish the ordered phase by considering the degree of alignment, that is, axial or biaxial.


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