Topological analysis and molecular modelling of liquid crystalline p-azoxyanisole and azobenzene compounds

Srinivas, P; Mahadev, J; Hemalatha, K; Nandaprakash, M B; Somashekar, R

doi:10.1007/s12043-023-02568-3

Pramana - J Phys

2023

DOI: 10.1007/s12043-023-02568-3

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Topological analysis and molecular modelling of liquid crystalline p-azoxyanisole and azobenzene compounds

P Srinivas,

J Mahadev,

K Hemalatha

et al.

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Cited by 2 publications

References 33 publications

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Computational study of BisGMA: A component of dental resin material

Maurya,

Urs,

Kumarswamy

et al. 2023

Int. J. Mod. Phys. C

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BisGMA, a crucial component of dental resin widely employed in oral care, undergoes an in-depth computational investigation in this study. Employing advanced computational tools such as Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) and General Utility Lattice Program (GULP), we explore a wide range of physical parameters. These encompass the stress–strain variations, Young’s and linear moduli, pair distribution functions, RMSD trajectory analysis, enthalpy, entropy, elastic constants, self-energy, zero-point energy and optical and dielectric constants. This multifaceted analysis enhances our understanding on intricate correlation of this material, offering insights that are frequently challenging to obtain.

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Computational study of BisGMA: A component of dental resin material

Maurya,

Urs,

Kumarswamy

et al. 2023

Int. J. Mod. Phys. C

View full text Add to dashboard Cite

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

Sushma,

Mahadeva,

Manju

et al. 2024

KEM

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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.

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Topological analysis and molecular modelling of liquid crystalline p-azoxyanisole and azobenzene compounds

Cited by 2 publications

References 33 publications

Computational study of BisGMA: A component of dental resin material

Computational study of BisGMA: A component of dental resin material

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

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