Simulations of Physical Properties of Alkoxy-Azoxybenzene Liquid Crystalline Homologous Series and Comparison with Experimental Results

This study investigates the intricate inter- and intra-molecular interactions that govern the range and nature of mesophases observed in homologous series of liquid crystalline materials. Using computational modelling, we compared the results with reported experimental values for several members of the series. Our analysis focused on various parameters, including lattice energy, orientational order parameter, moduli, stress-strain behaviour, Helmholtz free energy, orientational distribution function, zero-point energy, and molecular polarizabilities. Our findings reveal a strong correlation between the computational results and experimental data, providing valuable insights into the mesophases of these compounds. This alignment underscores the significance of our approach in understanding the fundamental behaviors of liquid crystalline materials.