Theoretical Study of Order in a Liquid Crystal

Abstract

A theoretical analysis has been carried out to determine the configurational preference of a pair of 4-(4′-ethoxyphenylazo) phenyl valerate (EPPV) molecules with respect to translatory and orientational motions. Configuration energy has been computed using modified Rayleight-Schrodinger perturbation method at an interval of 1 Å in translation and 10˚ in rotations and corresponding probabilities have been calculated using MB statistics. An attempt has been made to identify the most probable configuration at phase transition temperature. Further, the flexibility of various configurations have been studied in terms of variation of probability due to small departures from the most probable configuration. The nature of mesophase has also been correlated with the parameters introduced in this paper.

Key Words:

• EPPV
• nematogen
• CNDOI2 method
• MB statistics