Phase stability and ordering of nematogen at molecular level: A computer-aided modeling

作者：Ojha Durga P^*

来源：Molecular Crystals and Liquid Crystals, 2016, 624(1): 163-170.

DOI：10.1080/15421406.2015.1044701

• nematogen
• quantum chemistry
• Configurational entropy

The present article deals with the phase stability and ordering of nematogen, viz., 6-octyloxy-2-naphthylyl-4-octoxybenzoate (ONOB) at molecular level. A comparative picture has been given between molecular charge distribution, and phase stability based on AM1, PM3, CNDO, and MNDO methods. The modified Rayleigh-Schrodinger perturbation method along with multicentered-multipole expansion method has been employed to evaluate the long-range intermolecular interactions, while a "6-exp" potential function has been assumed for the short-range interactions. The total interaction energy values obtained through these computations have been used to calculate the probability of each configuration at room temperature, nematic-isotropic transition temperature, and above transition temperature using the Maxwell-Boltzmann formula. Further, the entropy of each configuration has been computed during the different modes of interactions. An effort has been made to develop a computational model at molecular level based on configurational entropy, and translational rigidity parameters introduced in this article.

• 出版日期2016-1-2