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

Abstract:

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.

• Periodical: Key Engineering Materials (Volume 995)
• Pages: 49-58
• DOI: https://doi.org/10.4028/p-DWFK5o
• Online since: December 2024
• Authors: M. Sushma, J. Mahadeva, V.V. Manju*, M.B. Nandaprakash, Vinayakprasanna N. Hegde, P. Srinivas, R. Somashekar
• Keywords: Elastic Moduli, ELATE, GULP, Liquid Crystal, Odd-Even Effect

References

[1] Tabe, Y.; Urayama, K.; Matsuyama, A.; Yamamoto, J.; Yoneya, M. Physics of Liquid Crystals. In The Liquid Crystal Display Story: 50 Years of Liquid Crystal R and D that Lead the Way to the Future; 2014

DOI: 10.1007/978-4-431-54859-1_10

[2] Prakash, J.; Kumar, A.; Chauhan, S. Aligning Liquid Crystal Materials through Nanoparticles: A Review of Recent Progress. Liquids 2022, 2, doi:10.3390/liquids2020005, Prakash, J.; Kumar, A.; Chauhan, S. Aligning Liquid Crystal Materials through Nanoparticles: A Review of Recent Progress. Liquids 2022, 2, https://.

DOI: 10.3390/liquids2020005

[3] Ma, L.L.; Li, C.Y.; Pan, J.T.; Ji, Y.E.; Jiang, C.; Zheng, R.; Wang, Z.Y.; Wang, Y.; Li, B.X.; Lu, Y.Q. Self-Assembled Liquid Crystal Architectures for Soft Matter Photonics. Light Sci Appl 2022, 11

DOI: 10.1038/s41377-022-00930-5

[4] Hu, J.; Yu, M.; Wang, M.; Choy, K.L.; Yu, H. Design, Regulation, and Applications of Soft Actuators Based on Liquid-Crystalline Polymers and Their Composites. ACS Appl Mater Interfaces 2022, 14

DOI: 10.1021/acsami.1c25103

[5] Smaisim, G.F.; Mohammed, K.J.; Hadrawi, S.K.; Koten, H.; Kianfar, E. Properties and Application of Nanostructure in Liquid Crystals: Review. Bionanoscience 2023, 13

DOI: 10.1007/s12668-023-01082-5

[6] Blanco-Fernández, G.; Blanco-Fernandez, B.; Fernández-Ferreiro, A.; Otero-Espinar, F.J. Lipidic Lyotropic Liquid Crystals: Insights on Biomedical Applications. Adv Colloid Interface Sci 2023, 313

DOI: 10.1016/j.cis.2023.102867

[7] Kahn, F.J. The Molecular Physics of Liquid-Crystal Devices. Phys Today 1982, 35.

DOI: 10.1063/1.2915096

[8] Blinov, L.M. Structure and Properties of Liquid Crystals; (2011)

[9] Uchida, J.; Soberats, B.; Gupta, M.; Kato, T. Advanced Functional Liquid Crystals. Advanced Materials 2022, 34.

DOI: 10.1002/adma.202109063

[10] Greschek, M.; Melle, M.; Schoen, M. Isotropic-Nematic Phase Transitions in Confined Mesogenic Fluids. the Role of Substrate Anchoring. Soft Matter 2010, 6.

DOI: 10.1039/b924417d

[11] Humpert, A.; Brown, S.F.; Allen, M.P. Molecular Simulations of Entangled Defect Structures around Nanoparticles in Nematic Liquid Crystals. Liq Cryst 2018, 45.

DOI: 10.1080/02678292.2017.1295478

[12] Melle, M.; Theile, M.; Hall, C.K.; Schoen, M. Nanoconfinement-Induced Structures in Chiral Liquid Crystals. Int J Mol Sci 2013, 14.

DOI: 10.3390/ijms140917584

[13] Chandrasekhar, S.; Madhusudana, N. V.; Shubha, K. Molecular Statistical Theory of Nematic Liquid Crystals. II. Relation between Elasticity and Orientational Order. Acta Crystallographica Section A 1972, 28.

DOI: 10.1107/S0567739472000051

[14] Shen, W.; Zhang, H.; Miao, Z.; Ye, Z. Recent Progress in Functional Dye-Doped Liquid Crystal Devices. Adv Funct Mater 2023, 33.

DOI: 10.1002/adfm.202210664

[15] Zhang, R.; Zhang, Z.; Han, J.; Yang, L.; li, J.; Song, Z.; Wang, T.; Zhu, J. Advanced Liquid Crystal-Based Switchable Optical Devices for Light Protection Applications: Principles and Strategies. Light Sci Appl 2023, 12.

DOI: 10.1038/s41377-022-01032-y

[16] Gruler, H.; Meier, G. INVESTIGATIONS ON THE ELASTIC CONSTANTS OF THE NEMATIC HOMOLOGOUS SERIES OF 4,4 Prime -Di(n-ALKOXY)AZOXYBENZENE. Mol Cryst Liq Cryst 1973, 23.

DOI: 10.1080/15421407308083376

[17] Calucci, L.; Geppi, M.; Urban, S. Orientational Ordering Studies of Fluorinated Thermotropic Liquid Crystals by NMR Spectroscopy. Magnetic Resonance in Chemistry 2014, 52.

DOI: 10.1002/mrc.4106

[18] Chłedowska, K.; Chruściel, D.; Janik, J.A.; Janik, J.M.; Kresse, H.; Stettin, H.; Otnes, K.; Stanek, T.; Urban, S.; Wróbel, S. Dielectric Relaxation and Quasielastic Neutron Scattering Study of Molecular Reorientation in the Nematic and Solid Phases of 4, 4'-Di-n-Butyloxyazoxybenzene. Liq Cryst 1988, 3.

DOI: 10.1080/02678298808086615

[19] Hanson, E.G.; Shen, Y.R.; Wong, G.K.L. Optical-Field-Induced Refractive Indices and Orientational Relaxation Times in a Homologous Series of Isotropic Nematic Substances. Phys Rev A  (Coll Park) 1976, 14.

DOI: 10.1103/PhysRevA.14.1281

[20] Rachwalska, M. Activation Energies for Metastable to Stable Phase Transition of 4,4'-Di-n-Heptyloxyazoxybenzene. In Proceedings of the Journal of Thermal Analysis and Calorimetry; 2004; Vol. 78.

DOI: 10.1023/b:jtan.0000042180.79973.81

[21] Urban, S.; Czub, J.; Gestblom, B. Comparison of Dielectric Properties of Three Alkyl and Alkoxy Azoxybenzenes (NAOBs and NOAOBs, n = 5,6,7) in the Isotropic and Liquid Crystalline Phases. Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences 2004, 59.

DOI: 10.1515/zna-2004-1009

[22] Gale, J.D.; Rohl, A.L. The General Utility Lattice Program (GULP). Mol Simul 2003, 29.

DOI: 10.1080/0892702031000104887

[23] Maurya, M.; Somashekarappa, H.; Nandaprakash, M.B.; Kumaraswamy, S.R.; Hemalatha, K.; Somashekar, R. Molecular Dynamic Study of Abrasive Wear, Viscosity and Moduli of UDMA: A Component of Dental Composite. Journal of Polymer Science and Engineering 2023, 6.

DOI: 10.24294/jpse.v6i1.2360

[24] Srinivas, P.; Mahadev, J.; Hemalatha, K.; Nandaprakash, M.B.; Somashekar, R. Topological Analysis and Molecular Modelling of Liquid Crystalline P-Azoxyanisole and Azobenzene Compounds. Pramana - Journal of Physics 2023, 97.

DOI: 10.1007/s12043-023-02568-3

[25] Otowski, W.; Demol, W.; Van Dael, I. Complex Dielectric Permittivity of Di-Propyloxyazoxybenzene (3.0A0B) and Racemic Methylbutyl-Phenyl-Hexyloxybenzoate (CE6) on the Basis of the Nordio-Rigatti-Segre Theory. Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals 1993, 226.

DOI: 10.1080/10587259308028793

[26] Yadav, N.; Panarin, Y.P.; Vij, J.K.; Jiang, W.; Mehl, G.H. Two Mechanisms for the Formation of the Ferronematic Phase Studied by Dielectric Spectroscopy. J Mol Liq 2023, 378.

DOI: 10.1016/j.molliq.2023.121570

[27] Thompson, A.P.; Aktulga, H.M.; Berger, R.; Bolintineanu, D.S.; Brown, W.M.; Crozier, P.S.; in 't Veld, P.J.; Kohlmeyer, A.; Moore, S.G.; Nguyen, T.D.; et al. LAMMPS - a Flexible Simulation Tool for Particle-Based Materials Modeling at the Atomic, Meso, and Continuum Scales. Comput Phys Commun 2022, 271.

DOI: 10.1016/j.cpc.2021.108171

[28] Jorgensen, W.L.; Tirado-Rives, J. Potential Energy Functions for Atomic-Level Simulations of Water and Organic and Biomolecular Systems. Proc Natl Acad Sci U S A 2005, 102.

DOI: 10.1073/pnas.0408037102

[29] Humphrey, W.; Dalke, A.; Schulten, K. VMD: Visual Molecular Dynamics. J Mol Graph 1996, 14.

DOI: 10.1016/0263-7855(96)00018-5

[30] Hoseini, S.S.; Separdar, L.; Izadneshan, H. Effect of Molecular Aspect Ratio on Structure, Dynamics and Phase Stability of Thermotropic Liquid Crystals Studied by Molecular Dynamics Simulation. Solid State Commun 2023, 366–367.

DOI: 10.1016/j.ssc.2023.115147

[31] Chen, G.; Wei, W.; Li, S.; Zhou, X.; Li, Z.; Peng, H.; Xie, X. Liquid Crystal-Assisted Manufacturing of Flexible Holographic Polymer Nanocomposites for High-Security Level Anticounterfeiting. Mater Chem Front 2022, 6.

DOI: 10.1039/d2qm00744d

[32] V V, M.; Hegde, V.N.; S, D.; R, S. Comparison of Structural and Mechanical Properties of Suvin and MCU-5 Cotton Fibres. Advances in Materials and Processing Technologies 2022, 8, 1777–1790.

DOI: 10.1080/2374068X.2021.1878697

[33] Wilkins, D.M.; Grisafi, A.; Yang, Y.; Lao, K.U.; DiStasio, R.A.; Ceriotti, M. Accurate Molecular Polarizabilities with Coupled Cluster Theory and Machine Learning. Proc Natl Acad Sci U S A 2019, 116.

DOI: 10.1073/pnas.1816132116

[34] Syurik, J.; Jacucci, G.; Onelli, O.D.; Hölscher, H.; Vignolini, S. Bio-Inspired Highly Scattering Networks via Polymer Phase Separation. Adv Funct Mater 2018, 28.

DOI: 10.1002/adfm.201706901

[35] Somashekar, R.; Revannasiddaiah, D.; Madhava, M.S.; Subramhanyam, H.S.; Krishnamurti, D. BIREFRINGENCE OF SOME NEMATIC COMPOUNDS. Mol Cryst Liq Cryst 1978, 45.

DOI: 10.1080/15421407808083972

[36] Kittel, C. Introduction to Solid State Physics, 8th Edition. Wiley & Sons, New York, NY 2004.

[37] Willis, F.; Leisure, R.; Kanashiro, T. Temperature Dependence of the Elastic Constants of through a First-Order Structural Phase Transition. Phys Rev B Condens Matter Mater Phys 1996, 54.

DOI: 10.1103/PhysRevB.54.9077