Vacuum and Solvent Dynamics of a Cyanobiphenyl Molecule: Mesophase Estimation from Thermodynamic View

Abstract

Abstract: Thermodynamic view has been presented to analyze the vacuum, solvent dynamics and mesophase behaviour of a cyanobiphenyl compound named p-n-butyl cyanobiphenyl (4CB). The different modes of interaction energy values under vacuum in a dielectric medium (benzene) during translation and rotation have been calculated. The corresponding Helmholtz free energy and entropy have been analyzed at room temperature (300K) and transition temperature (389.5K) and the stability of the molecule at definite translation, rotation and temperature has been concluded. The change of thermodynamic characteristics and compound stability at nematic-isotropic temperature has been observed. The observed results have been analyzed to obtain an insight into the process of mesophase formation. This study may guide in establishing the other molecular models with transition temperature nearer to room temperature. Keywords: Liquid crystal, 4CB, Mesophase, Free energy, Entropy.