Analyzing Intrinsic Molecular Dynamics in Alkyl Azoxybenzene Compounds using Functional Data Analysis for Intermolecular Potentials and the Odd-Even Effect

Computational modeling has provided a comprehensive understanding of a series of liquid crystalline materials. The findings were additionally compared to the experimental values reported for certain compounds in the series. The research simulates various physical properties such as transition temperature, order parameter, Van der Waals potential, pair energy, specific heat, and pair correlation function. Examining these properties aims to comprehend the importance of carbon atoms and their interactions, both within and between molecules, which ultimately contribute to the manifestation of mesophase behavior. This study utilizes the molecular dynamics method as a means to explore the liquid crystalline properties. The primary objective is to uncover the range and nature of the mesophase exhibited by these compounds. The results obtained thus far strongly support this research direction, and knowledge of these compounds finds applications in sensitive nucleic acid detection, label-free protein analysis, and the development of biocompatible sensors for real-time cellular monitoring.