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Invited Article

Emergent chirality in achiral liquid crystals: insights from molecular simulation models of the behaviour of bent-core mesogens

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Pages 1996-2009 | Received 10 May 2018, Published online: 05 Jul 2018

References

  • Gal J. Pasteur and the art of chirality. Nat Chem. 2017;9:604–605.
  • Reinitzer F. Beitrge zur Kenntniss des Cholesterins. Monatshefte Für Chemie. 1888;9:421.
  • Reinitzer F. Contributions to the knowledge of cholesterol. Liq Cryst. 1989;5(1):7–18.
  • Heppke G, Moro D. Chiral Order from Achiral Molecules. Science. 1998;279(5358):1872–1873.
  • Horsch MA, Zhang Z, Glotzer SC. Self–assembly of Polymer–tethered Nanorods. Phys Rev Lett. 2005;95(5):056105.
  • Yan F, Hixson CA, Earl DJ. Self–assembled Chiral Superstructures Composed of Rigid Achiral Molecules and Molecular Scale Chiral Induction by Dopants. Phys Rev Lett. 2008;101(15):157801.
  • Chakrabarti D, Wales DJ. Tilted and Helical Columnar Phases for an Axially Symmetric Discoidal System. Phys Rev Lett. 2008;100(12):127801.
  • Walker M, Wilson MR. Formation of complex self–assembled aggregates in non–ionic chromonics: dimer and trimer columns, layer structures and spontaneous chirality. Soft Matter. 2016;12(41):8588–8594.
  • Thisayukta J, Niwano H, Takezoe H, et al. Enhancement of Twisting Power in the Chiral Nematic Phase by Introducing Achiral Banana–shaped Molecules. J Am Chem Soc. 2002;124(13):3354–3358.
  • Earl D, Osipov M, Takezoe H, et al. Induced and spontaneous deracemization in bent-core liquid crystal phases and in other phases doped with bent-core molecules. Phys Rev E. 2005;71(2):021706.
  • Jo SY, Kim BC, Jeon SW, et al. Enhancement of the helical twisting power with increasing the terminal chain length of nonchiral bent-core molecules doped in a chiral nematic liquid crystal. RSC Adv. 2017;7:1932–1935.
  • Kim BC, Walker M, Jo SY, et al. Effect of terminal chain length on the helical twisting power in achiral bent-core molecules doped in a cholesteric liquid crystal. RSC Adv. 2018;8:1292–1295.
  • Chen D, Nakata M, Shao R, et al. Twist–bend heliconical chiral nematic liquid crystal phase of an achiral rigid bent-core mesogen. Phys Rev E. 2014;89(2):022506.
  • Ivšic′ T, Baumeister U, Dokli I, et al. Sensitivity of the NTB phase formation to the molecular structure of imino–linked dimers. Liq Cryst. 2017;44(1):93–105.
  • Abberley JP, Jansze SM, Walker R, et al. Structureproperty relationships in twist–bend nematogens: the influence of terminal groups. Liq Cryst. 2017;44(1):6883.
  • Archbold CT, Andrews JL, Mandle RJ, et al. Effect of the linking unit on the twist-bend nematic phase in liquid crystal dimers: a comparative study of two homologous series of methylene- and ether-linked dimers .Liquid Crystals. 2017;44(1):84–92.
  • Chen D, Porada JH, Hooper JB, et al. Chiral heliconical ground state of nanoscale pitch in a nematic liquid crystal of achiral molecular dimers. Proc Natl Acad Sci. [2013];110(40):15931–15936.
  • Borshch V, Kim YK, Xiang J, et al. Nematic twist–bend phase with nanoscale modulation of molecular orientation. Nat Commun. 2013;4:2635.
  • Abberley JP, Killah R, Walker R, et al. Heliconical smectic phases formed by achiral molecules. Nat Commun. 2018;9(1):228.
  • Hough LE, Jung HT, Krerke D, et al. Helical Nanofilament Phases. Science. 2009;325(5939):456–460.
  • Hough LE, Spannuth M, Nakata M, et al. Chiral Isotropic Liquids from Achiral Molecules. Science. 2009;325(5939):452–456.
  • Nagaraj M. Dark conglomerate phases of bent-core liquid crystals. Liq Cryst. 2016;43(13–15):2244–2253.
  • Pronk S, Páll S, Schulz R, et al. Gromacs 4.5: a high–throughput and highly parallel open source molecular simulation toolkit. Bioinformatics. 2013;29(7):845–854.
  • Boyd NJ, Wilson MR. Optimization of the GAFF force field to describe liquid crystal molecules: the path to a dramatic improvement in transition temperature predictions. Phys Chem Chem Phys. 2015;17(38):24851–24865.
  • Boyd NJ, Wilson MR. Validating an optimized GAFF force field for liquid crystals: TNI predictions for bent-core mesogens and the first atomistic predictions of a dark conglomerate phase. Phys Chem Chem Phys. 2018;20(3):1485–1496.
  • Aws DS, Vranken WF. ACPYPE–antechamber python parser interface. BMC Res Notes. 2012;5(1):367.
  • Frisch MJ, Trucks GW, Schlegel HB, et al. Gaussian 09. Wallingford CT: Revision A.1. Gaussian, Inc; 2009.
  • Kawauchi S, Choi SW, Fukuda K, et al. Why Achiral Rod–like Compound with Ester Group Amplifies Chiral Power in Chiral Mesophase. Chem Lett. 2007;36(6):750–751.
  • Walker M, Wilson MR. Simulation insights into the role of antiparallel molecular association in the formation of smectic A phases. Soft Matter. 2016;12(43):8876–8883.
  • Lintuvuori JS, Wilson MR. A new anisotropic soft–core model for the simulation of liquid crystal mesophases. J Chem Phys. 2008;128(4):044906.
  • Lintuvuori JS, Wilson MR. A coarse–grained simulation study of mesophase formation in a series of rod–coil multiblock copolymers. Phys Chem Chem Phys. 2009;11(12):2116–2125.
  • Wilson MR. GBMOL: A replicated data molecular dynamics program to simulate combinations of Gay–berne and Lennard–jones sites. Author: Mark R. Wilson. University of Durham; 1996.
  • Wilson MR, Allen MP, Warren MA, et al. Replicated data and domain decomposition molecular dynamics techniques for simulation of anisotropic potentials. J Comput Chem. 1997;18(4):478–488.
  • Wilson MR. Molecular dynamics simulations of flexible liquid crystal molecules using a Gay–berne/Lennard–jones model. J Chem Phys. 1997;107(20):8654–8663.
  • Berardi R, Emerson APJ, Zannoni C. Monte Carlo investigations of a GayBerne liquid crystal. J Chem Soc, Faraday Trans. 1993;89(22):4069–4078.
  • Berardi R, Zannoni C, Lintuvuori JS, et al. A soft–core GayBerne model for the simulation of liquid crystals by Hamiltonian replica exchange. J Chem Phys. 2009;131(17):174107.
  • Berardi R, Lintuvuori JS, Wilson MR, et al. Phase diagram of the uniaxial and biaxial softcore GayBerne model. J Chem Phys. 2011;135(13):134119.
  • Skaej G, Zannoni C. Molecular simulations elucidate electric field actuation in swollen liquid crystal elastomers. PNAS. 2012;109(26):10193–10198.
  • Peroukidis SD, Vanakaras AG, Photinos DJ. Molecular simulation of hierarchical structures in bent-core nematic liquid crystals. Phys Rev E. 2011;84(1):010702.
  • Kuhnhold A, Schilling T. Isotropic–nematic transition and cholesteric phases of helical Yukawa rods. J Chem Phys. 2016;145(19):194904.
  • Ferrarini A, Moro GJ, Nordio PL. A shape model for the twisting power of chiral solutes in nematics. Liq Crys. 1995;19(3):397–399.
  • Ferrarini A, Moro GJ, Nordio PL. Shape model for ordering properties of molecular dopants inducing chiral mesophases. Molec Phys. 1996;87(2):485–499.
  • Ferrarini A, Gottarelli G, Nordio PL, et al. Determination of absolute configuration of helicenes and related biaryls from calculation of helical twisting powers by the surface chirality model. J Chem Soc, Perkin Trans 2. 1999;(3):411–418.
  • Di Matteo A, Sm T, Gottarelli G, et al. Correlation between Molecular Structure and Helicity of Induced Chiral Nematics in Terms of Short–range and Electrostatic––induction Interactions. The Case of Chiral Biphenyls. J Am Chem Soc. 2001;123(32):7842–7851.
  • Earl DJ, Wilson MR. Predictions of molecular chirality and helical twisting powers: a theoretical study. J Chem Phys. 2003;119(19):10280–10288.
  • Vorobjev YN, Hermans J. SIMS: computation of a smooth invariant molecular surface. Biophys J. 1997;73(2):722–732.
  • Emsley JW, Luckhurst GR, Stockley CP. A theory of orientational ordering in uniaxial liquid crystals composed of molecules with alkyl chains. Proc R Soc Lond A. 1982;381(117):28741.
  • Wilson MR. Molecular modelling of liquid crystal systems: an internal coordinate Monte Carlo approach. Liq Cryst. 1996;21(3):437–447.
  • Srigengan S, Nagaraj M, Ferrarini A, et al. Anomalously low twist and bend elastic constants in an oxadiazole–based bent-core nematic liquid crystal and its mixtures; contributions of spontaneous chirality and polarity. J Mater Chem C. 2018;6(5):980–988.
  • Gortz V, Goodby JW. Enantioselective segregation in achiral nematic liquid crystals. Chem Commun. 2005;26:3262–3264.
  • Gortz V, Southern C, Roberts NW, et al. Unusual properties of a bent-core liquid–crystalline fluid. Soft Matter. 2009;5:463–471.