Exploring ideality and reality in an archetypal rodlike nematic liquid crystal

References

• Onsager L. The effects of shape on the interaction of colloidal particles. An N Y Acad Sci. 1949;51:627–659.
   Web of Science ®Google Scholar
• Flory PJ. Phase equilibria in solutions of rod-like particles. Proc R Soc Lond Ser A – Math Phys Sci. 1956;234:73–89.
   Web of Science ®Google Scholar
• Flory PJ, Ronca G. Theory of systems of rodlike particles: I. Athermal systems. Molec Cryst Liq Cryst. 1979;54:289–309.
   Web of Science ®Google Scholar
• Warner M. A new theory of the equilibrium properties of nematic liquid crystals. Mol Cryst Liq Cryst. 1982;80:79–104.
   Web of Science ®Google Scholar
• Maier W, Saupe A. Eine einfache molekular-statistische Theorie der nematischen kristallinflüssigen Phase. Teil II. Z Naturforschung A. 1960;15:287.
   Google Scholar
• Maier W, Saupe A. Eine einfache molekular-statistische Theorie der nematischen kristallinflüssigen Phase. Teil l. Z Naturforschung A. 1959;14:882–887.
   Web of Science ®Google Scholar
• Maier W, Saupe A. Eine einfache molekulare Theorie des nematischen kristallinflüssigen Zustandes. Z Naturforschung A. 1958;13:564.
   Web of Science ®Google Scholar
• Dingemans TJ, Madsen LA, Zafiropoulos NA, et al. Uniaxial and biaxial nematic liquid crystals. Phil Trans R Soc A – Math Phys Eng Sci. 2006;364:2681–2696.
   PubMed Web of Science ®Google Scholar
• Kuiper S, Norder B, Jager WF, et al. elucidation of the orientational order and the phase diagram of p-quinquephenyl. J Phys Chem B. 2011;115:1416–1421.
   PubMed Web of Science ®Google Scholar
• Olivier Y, Muccioli L, Zannoni C. Quinquephenyl: the simplest rigid-rod-like nematic liquid crystal, or is it? An atomistic simulation. ChemPhysChem. 2014;15:1345–1355.
   PubMed Web of Science ®Google Scholar
• Emsley JW. Measurement of orientational ordering by NMR. In: Emsley JW, editor. Nuclear magnetic resonance of liquid crystals. NATO ASI Series. Dordrecht, Holland: D. Reidel; 1985. p. 379–412.
   Google Scholar
• Spiess HW, Schmidt-Rohr KS. Multidimensional solid-state NMR and polymers. London: Academic Press; 1994.
   Google Scholar
• Poupko R, Vold RL, Vold RR. Density matrix calculations of the relaxation of two deuterons in an ordered medium. J Magn Reson. 1969;1979(34):67–81.
   Google Scholar
• Heist LM, Poon CD, Samulski ET, et al. Benzene at 1GHz. Magnetic field-induced fine structure. J Magn Reson. 2015;258:17–24.
   PubMed Web of Science ®Google Scholar
• Pyykkö P, Elmi F. Deuteron quadrupole coupling in benzene: librational corrections using a temperature-dependent Einstein model, and summary. The symmetries of electric field gradients and conditions for η = 1. Phys Chem Chem Phys. 2008;10:3867–3871.
   PubMed Web of Science ®Google Scholar
• Eppenga R, Frenkel D. Monte Carlo study of the isotropic and nematic phases of infinitely thin hard platelets. Molec Phys. 1984;52:1303–1334.
   Web of Science ®Google Scholar
• Komolkin AV, Laaksonen A, Maliniak A. Molecular dynamics simulation of a nematic liquid crystal. J Chem Phys. 1994;101:4103–4116.
   Web of Science ®Google Scholar
• Irvine PA, Wu DC, Flory PJ. Liquid-crystalline transitions in homologous p-phenylenes and their mixtures. Part 1.—experimental results. J Chem Soc, Faraday Trans 1. 1984;80:1795–1806.
   Google Scholar
• Wang Y, Gao J, Dingemans TJ, et al. Molecular alignment and ion transport in rigid rod polyelectrolyte solutions. Macromol. 2014;47:2984–2992.
   Web of Science ®Google Scholar
• Chowdhury S, Madsen LA, Frazier CE. Probing alignment and phase behavior in intact wood cell walls using H-2 NMR spectroscopy. Biomacromol. 2012;13:1043–1050.
   PubMed Web of Science ®Google Scholar
• Li J, Park JK, Moore RB, et al. Linear coupling of alignment with transport in a polymer electrolyte membrane. Nat Mater. 2011;10:507–511.
   PubMed Web of Science ®Google Scholar
• Deloche B, Samulski ET. Short-range nematic-like orientational order in strained elastomers - a deuterium magnetic-resonance study. Macromol. 1981;14:575–579.
   Web of Science ®Google Scholar
• Callaghan PT. Translational dynamics and magnetic resonance: principles of pulsed gradient spin echo NMR. Oxford; New York: Oxford University Press; 2011.
   Google Scholar
• Luckhurst GR, Fukuda A, Dunmur D. Physical properties of liquid crystals: nematics. 2001.
   Google Scholar
• Peroukidis SD, Vanakaras AG, Photinos DJ. Molecular simulation study of polar order in orthogonal bent-core smectic liquid crystals. Phys Rev E. 2015;91:062501.
   Web of Science ®Google Scholar
• Vanakaras AG, Photinos DJ. Thermotropic biaxial nematic liquid crystals: spontaneous or field stabilized? J. Chem Phys. 2008;128:154512.
   Web of Science ®Google Scholar
• Gelbart WM. Molecular theory of nematic liquid crystals. J Phys Chem. 1982;86:4298–4307.
   Web of Science ®Google Scholar
• McColl JR, Shih CS. Temperature dependence of orientational order in a nematic liquid crystal at constant molar volume. Phys Rev Lett. 1972;29:85–87.
   Web of Science ®Google Scholar
• deGennes PG, Prost J. The physics of liquid crystals. 2nd ed. New York: Oxford University Press; 1993.
   Google Scholar
• Slichter CP. Principles of magnetic resonance. 3rd ed. New York: Springer-Verlag; 1990.
   Google Scholar
• Dodda LS, Cabeza de Vaca I, Tirado-Rives J, et al. LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands. Nucleic Acids Res. 2017;45:W331–W6.
   PubMed Web of Science ®Google Scholar
• Kaminski GA, Friesner RA, Tirado-Rives J, et al. Evaluation and reparametrization of the OPLS-AA force field for proteins via comparison with accurate quantum chemical calculations on peptides. J Phys Chem B. 2001;105:6474–6487.
   Web of Science ®Google Scholar
• Dahlgren MK, Schyman P, Tirado-Rives J, et al. Characterization of biaryl torsional energetics and its treatment in OPLS all-atom force fields. J Chem Inf Model. 2013;53:1191–1199.
   PubMed Web of Science ®Google Scholar
• Wang L-P, Martinez TJ, Pande VS. Building force fields: an automatic, systematic, and reproducible approach. J Phys Chem Lett. 2014;5:1885–1891.
   PubMed Web of Science ®Google Scholar
• Van Der Spoel D, Lindahl E, Hess B, et al. GROMACS: fast, flexible, and free. J Comput Chem. 2005;26:1701–1718.
   PubMed Web of Science ®Google Scholar
• Dong RY. Nuclear magnetic resonance of liquid crystals. 2nd ed. New York: Springer; 1997.
   Google Scholar