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

Sushma, M. and Mahadeva, J. and Shetty, Manju Varanchi Venkata and Basavaraju, N. M. and Hegde, Vinayakaprasanna N. and Somashekar, R. (2024) Analyzing Intrinsic Molecular Dynamics in Alkyl Azoxybenzene Compounds using Functional Data Analysis for Intermolecular Potentials and the Odd-Even Effect. Letters in Applied NanoBioscience, 13 (4). ISSN 2284-6808

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Abstract

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.

Item Type:	Article
Uncontrolled Keywords:	Liquid crystals; LAMMPS; FDA; Mesophase; Lattice energy.
Subjects:	D Physical Science > Physics
Divisions:	Department of > Physics
Depositing User:	Mr Eranna Library
Date Deposited:	19 Nov 2025 10:35
Last Modified:	19 Nov 2025 10:35
URI:	http://eprints.uni-mysore.ac.in/id/eprint/17929

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