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Articles

Molecular properties of a bent-core nematic liquid crystal A131 by multi-level theory simulations

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Pages 1539-1543 | Received 09 Jun 2018, Accepted 22 Aug 2018, Published online: 28 Sep 2018

References

  • Chandrasekhar S. Liquid crystals. 2nd ed. Cambridge: Cambridge University Press; 1992.
  • Freiser MJ. Ordered states of a nematic liquid. Phys Rev Lett. 1970;24:1041–1043. doi: 10.1103/PhysRevLett.24.1041
  • Freiser MJ. Successive transitions in a nematic liquid. Mol Cryst Liq Cryst. 1971;14:165–182. doi: 10.1080/15421407108083564
  • Maier W, Saupe A. Eine einfache molekulare Theorie des nematischen kristallinflüssigen Zustandes. Z Naturforsch. 1958;13A:564.
  • Alben R. Phase transitions in a fluid of biaxial particles. Phys Rev Lett. 1973;30:778–781. doi: 10.1103/PhysRevLett.30.778
  • Straley JP. Ordered phases of a liquid of biaxial particles. Phys Rev A. 1974;10:1881–1887. doi: 10.1103/PhysRevA.10.1881
  • Yu LJ, Saupe A. Observation of a biaxial nematic phase in potassium laurate-1-decanol-water mixtures. Phys Rev Lett. 1980;45:1000–1003. doi: 10.1103/PhysRevLett.45.1000
  • Akpinar E, Reis D, Figueiredo Neto AM. Study of the cholesteric-to-cholesteric phase transitions on the lyotropic mixture of KL/K2SO4/1-undecanol/water/brucine presenting the cholesteric biaxial phase. Mol Cryst Liq Cryst. 2013;576:98–105. doi: 10.1080/15421406.2013.789708
  • Berejnov V, Cabuil V, Perzynski R, et al. Lyotropic system potassium laurate/1-decanol/water as a carrier medium for a ferronematic liquid crystal: phase diagram study. J Phys Chem B. 1998;102:7132–7138. doi: 10.1021/jp981904y
  • Acharya BR, Primak A, Dingemans TJ, et al. The elusive thermotropic biaxial nematic phase in rigid bent-core molecules. Pramana. 2003;61:231–237. doi: 10.1007/BF02708305
  • Acharya BR, Primak A, Kumar S. Biaxial nematic phase in bent-core thermotropic mesogens. Phys Rev Lett. 2004;92:145506. doi: 10.1103/PhysRevLett.92.145506
  • Madsen LA, Dingemans TJ, Nakata M, et al. Thermotropic biaxial nematic liquid crystals. Phys Rev Lett. 2004;92:145505. doi: 10.1103/PhysRevLett.92.145505
  • Picken SJ, Dingemans TJ, Madsen LA, et al. Uniaxial to biaxial nematic phase transition in a bent-core thermotropic liquid crystal by polarising microscopy. Liq Cryst. 2012;39:19–23. doi: 10.1080/02678292.2011.631593
  • Park MS, Yoon B-J, Park JO, et al. Raman scattering study of phase biaxiality in a thermotropic bent-core nematic liquid crystal. Phys Rev Lett. 2010;105:027801. doi: 10.1103/PhysRevLett.105.027801
  • Prasad V, Kang S-W, Suresh KA, et al. Thermotropic uniaxial and biaxial nematic and smectic phases in bent-core mesogens. J Am Chem Soc. 2005;127:17224–17227. doi: 10.1021/ja052769n
  • Dong RY, Kumar S, Prasad V, et al. High nematic ordering in a bent-core smectogen showing a biaxial nematic phase: a 13C NMR study. Chem Phys Lett. 2007;448:54–60. doi: 10.1016/j.cplett.2007.09.070
  • Yoon H, Kang S-W, Lehmann M, et al. Homogeneous and homeotropic alignment of bent-core uniaxial and biaxial nematic liquid crystals. Soft Matter. 2011;7:8770–8775. doi: 10.1039/c1sm05653k
  • Kim Y-K, Breckon R, Chakraborty S, et al. Properties of the broad-range nematic phase of a laterally linked H-shaped liquid crystal dimer. Liq Cryst. 2014;41:1345–1355. doi: 10.1080/02678292.2014.920930
  • Southern CD, Brimicombe PD, Siemianowski SD, et al. Thermotropic biaxial nematic order parameters and phase transitions deduced by Raman scattering. EPL. 2008;82:56001. doi: 10.1209/0295-5075/82/56001
  • Dong RY, Marini A. Conformational study of a bent-core liquid crystal: 13C NMR and DFT computation approach. J Phys Chem B. 2009;113:14062–14072. doi: 10.1021/jp904405n
  • Gordon MS, Schmidt MW. Chapter 41 – advances in electronic structure theory: GAMESS a decade later A2 – Dykstra, Clifford E. In: G Frenking, KS Kim, GE Scuseria, editors. Theory and applications of computational chemistry. Amsterdam: Elsevier; 2005. p. 1167–1189.
  • Holden JR, Du Z, Ammon HL. Prediction of possible crystal structures for C-, H-, N-, O-, and F-containing organic compounds. J Comput Chem. 1993;14:422–437. doi: 10.1002/jcc.540140406
  • Ammon HL, Du Z, Holden JR, et al. Structure of 1,1,5,5-tetranitro- [4]peristylane. Structure solution from molecular packing analysis. Acta Crystallogr Sect B. 1994;50:216–220. doi: 10.1107/S0108768193009279
  • Frauenheim T, Seifert G, Elsterner M, et al. A self-consistent charge density-functional based tight-binding method for predictive materials simulations in physics, chemistry and biology. Phys Status Solidi B. 2000;217:41–62. doi: 10.1002/(SICI)1521-3951(200001)217:1<41::AID-PSSB41>3.0.CO;2-V
  • Hess B, Kutzner C, van der Spoel D, et al. GROMACS 4: algorithms for highly efficient, load-balanced, and scalable molecular simulation. J Chem Theory Comput. 2008;4:435–447. doi: 10.1021/ct700301q
  • Southern CD, Gleeson HF. Using the full Raman depolarisation in the determination of the order parameters in liquid crystal systems. Eur Phys J E. 2007;24:119–127. doi: 10.1140/epje/i2007-10223-3
  • Wang J, Wolf RM, Caldwell JW, et al. Development and testing of a general amber force field. J Comput Chem. 2004;25:1157–1174. doi: 10.1002/jcc.20035
  • Wilson MR. Molecular simulation of liquid crystals: progress towards a better understanding of bulk structure and the prediction of material properties. Chem Soc Rev. 2007;36:1881–1888. doi: 10.1039/b612799c
  • Park MS, Yoon B-J, Park JO, et al. Park et al. Reply. Phys Rev Lett. 2011;107:109802. doi: 10.1103/PhysRevLett.107.109802
  • Gleeson HF, Brimicombe PD. Comment on “Raman scattering study of phase biaxiality in a thermotropic bent-core nematic liquid crystal”. Phys Rev Lett. 2011;107:109801. doi: 10.1103/PhysRevLett.107.109801
  • Park MS. Application of polarized Raman spectroscopy for analysis of phase transitions and anisotropic behavior of soft condensed matter [PhD]. Materials Science and Engineering, Georgia Institute of Technology, 2012.
  • Luckhurst GR, Sluckin TJ. Biaxial nematic liquid crystals: theory, simulation and experiment. Chichester: Wiley; 2015.

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