Development of new coarse-grained models for chromonic liquid crystals: insights from top-down approaches

References

• Lydon J. Chromonic liquid crystalline phases. Liq Cryst. 2011;38(11–12):1663–1681.
   Web of Science ®Google Scholar
• Lydon J. Chromonic review. J Mater Chem. 2010;20(45):10071–10099.
   Web of Science ®Google Scholar
• Lydon J. Chromonic mesophases. Curr Opin Colloid Interface Sci. 2004;8(6):480–490.
   Web of Science ®Google Scholar
• Lydon J. Chromonic liquid crystal phases. Curr Opin Colloid Interface Sci. 1998;3(5):458–466.
   Web of Science ®Google Scholar
• Sandqvist H. Anisotropic aqueous solution. Ber Dtsch Chem Ges. 1915;48:2054–2055.
   Google Scholar
• Hartshorne NH, Woodard GD. Mesomorphism in the system disodium chromoglycate-water. Mol Cryst Liq Cryst. 1973;23(3–4):343–368.
   Web of Science ®Google Scholar
• Boden N, Bushby R, Hardy C, et al. Phase behaviour and structure of a non-ionic discoidal amphiphile in water. Chem Phys Lett. 1986;123(5):359–364.
   Web of Science ®Google Scholar
• Boden N, Bushby R, Hardy C. New mesophases formed by water soluble discoidal amphiphiles. J Physique Lett. 1985;46(7):325–328.
   Google Scholar
• Boden N, Bushby RJ, Ferris L, et al. Designing new lyotropic amphiphilic mesogens to optimize the stability of nematic phases. Liq Cryst. 1986;1(2):109–125.
   Web of Science ®Google Scholar
• Park HS, Agarwal A, Kotov NA, et al. Controllable side-by-side and end-to-end assembly of Au nanorods by lyotropic chromonic materials. Langmuir. 2008;24(24):13833–13837.
   PubMed Web of Science ®Google Scholar
• Shiyanovskii SV, Schneider T, Smalyukh II, et al. Real-time microbe detection based on director distortions around growing immune complexes in lyotropic chromonic liquid crystals. Phys Rev E. 2005;71(2):20702.
   Web of Science ®Google Scholar
• Shiyanovskii SV, Lavrentovich OD, Schneider T, et al. Lyotropic chromonic liquid crystals for biological sensing applications. Mol Cryst Liq Cryst. 2005;434:587–598.
   Web of Science ®Google Scholar
• Kaznatcheev KV, Dudin P, Lavrentovich OD, et al. X-ray microscopy study of chromonic liquid crystal dry film texture. Phys Rev E. 2007;76(6):61703.
   Web of Science ®Google Scholar
• Olivier Y, Muccioli L, Lemaur V, et al. Theoretical characterization of the structural and hole transport dynamics in liquid-crystalline phthalocyanine stacks. J Phys Chem B. 2009;113(43):14102–14111.
   PubMed Web of Science ®Google Scholar
• Chami F, Wilson MR. Molecular order in a chromonic liquid crystal: a molecular simulation study of the anionic azo dye sunset yellow. J Am Chem Soc. 2010;132(22):7794–7802.
   PubMed Web of Science ®Google Scholar
• Akinshina A, Walker M, Wilson MR, et al. Thermodynamics of the self-assembly of non-ionic chromonic molecules using atomistic simulations. The case of TP6EO2M in aqueous solution. Soft Matter. 2015;11(4):680–691.
   PubMed Web of Science ®Google Scholar
• Edwards RG, Henderson JR, Pinning RL. Simulation of self-assembly and lyotropic liquid-crystal phases in model discotic solutions. Mol Phys. 1995;86(4):567–598.
   Web of Science ®Google Scholar
• Al-Lawati ZH, Alkhairalla B, Bramble JP, et al. Alignment of discotic lyotropic liquid crystals at hydrophobic and hydrophilic self-assembled monolayers. J Phys Chem C. 2012;116(23):12627–12635.
   Web of Science ®Google Scholar
• Maiti P, Lansac Y, Glaser M, et al. Isodesmic self-assembly in lyotropic chromonic systems. Liq Cryst. 2002;29(5):619–626.
   Web of Science ®Google Scholar
• Walker M, Masters AJ, Wilson MR. Self-assembly and mesophase formation in a non-ionic chromonic liquid crystal system: insights from dissipative particle dynamics simulations. Phys Chem Chem Phys. 2014;16(42):23074–23081.
   PubMed Web of Science ®Google Scholar
• 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;12:8588–8594.
   PubMed Web of Science ®Google Scholar
• Collings PJ, Goldstein JN, Hamilton EJ, et al. The nature of the assembly process in chromonic liquid crystals. Liq Cryst Rev. 2015;3(1):1–27.
   Web of Science ®Google Scholar
• Mercado BR, Nieser KJ, Collings PJ. Cooperativity of the assembly process in a low concentration chromonic liquid crystal. J Phys Chem B. 2014;118(46):13312–13320.
   PubMed Web of Science ®Google Scholar
• Berlepsch H, Ludwig K, Böttcher C. Pinacyanol chloride forms mesoscopic H-and J-aggregates in aqueous solution–a spectroscopic and cryo-transmission electron microscopy study. Phys Chem Chem Phys. 2014;16(22):10659–10668.
   PubMed Web of Science ®Google Scholar
• Marrink S, Risselada HJ, Yefimov S, et al. The MARTINI force field. J Phys Chem B. 2007;111(27):7812.
   PubMed Web of Science ®Google Scholar
• Monticelli L, Kandasamy SK, Periole X, et al. The MARTINI coarse-grained force field: extension to proteins. J Chem Theory Comput. 2008;4(5):819–834.
   PubMed Web of Science ®Google Scholar
• Lymperiadis A, Adjiman CS, Galindo A, et al. A group contribution method for associating chain molecules based on the statistical associating fluid theory (SAFT-). J Chem Phys. 2007;127(23):234903.
   PubMed Web of Science ®Google Scholar
• Nawaz S, Carbone P. Coarse-graining poly(ethylene oxide)–poly(propylene oxide)–poly(ethylene oxide) (PEO–PPO–PEO) block copolymers using the MARTINI force field. J Phys Chem B. 2014;118(6):1648–1659.
   PubMed Web of Science ®Google Scholar
• Peter C, Kremer K. Multiscale simulation of soft matter systems. Faraday Discuss. 2010;144:9–24.
   PubMed Web of Science ®Google Scholar
• Peter C, Kremer K. Multiscale simulation of soft matter systems – from the atomistic to the coarse-grained level and back. Soft Matter. 2009;5(22):4357.
   Web of Science ®Google Scholar
• Papaioannou V, Lafitte T, Avendaño C, et al. Group contribution methodology based on the statistical associating fluid theory for heteronuclear molecules formed from Mie segments. Journal of Chemical Physics. 2014;140(5):054107.
   PubMed Web of Science ®Google Scholar
• Gil-Villegas A, Galindo A, Whitehead PJ, et al. Statistical associating fluid theory for chain molecules with attractive potentials of variable range. J Chem Phys. 1997;106(10):4168–4186.
   Web of Science ®Google Scholar
• Lafitte T, Apostolakou A, Avendaño C, et al. Accurate statistical associating fluid theory for chain molecules formed from Mie segments. J Chem Phys. 2013;139(15):154504.
   PubMed Web of Science ®Google Scholar
• Müller EA, Jackson G. Force-field parameters from the SAFT- equation of state for use in coarse-grained molecular simulations. Ann Rev Chem Biomolec Eng. 2014;5:405–427.
   PubMed Web of Science ®Google Scholar
• Herdes C, Santiso EE, James C, et al. Modelling the interfacial behaviour of dilute light-switching surfactant solutions. J Colloid Interface Sci. 2015;445:16–23.
   PubMed Web of Science ®Google Scholar
• Lafitte T, Avendaño C, Papaioannou V, et al. SAFT- force field for the simulation of molecular fluids: 3. Coarse-grained models of benzene and hetero-group models of n-decylbenzene. Mol Phys. 2012;110(11–12):1189–1203.
   Web of Science ®Google Scholar
• Lobanova O Development of coarse-grained force fields from a molecular based equation of state for thermodynamic and structural properties of complex fluids [dissertation]. Imperial College London; 2014.
   Google Scholar
• Lobanova O, Avendano C, Lafitte T, et al. SAFT- force field for the simulation of molecular fluids: 4. A single-site coarse-grained model of water applicable over a wide temperature range. Mol Phys. 2015;113(9–10):1228–1249.
   Web of Science ®Google Scholar
• Koldobskaya LL, Gaile AA, Semenov L, et al. Enthalpy of Mixing of Hydrocarbons with Oxygen and Nitrogen Containing Polar Solvents. Deposited Doc. VINITI. 1987. p. 1–17.
   Google Scholar
• Kehiaian H, Sosnkows H. Enthalpy of mixing of ethers with hydrocarbons at 25 degrees c and its analysis in terms of molecular surface interactions. J Chim Phys-Chim Biol. 1971;68(6):922–934.
   Google Scholar
• Bittrich H, Gedan H, Feix G. Influencing the solubility of hydrocarbons in water. Z Phys Chem Leipzig. 1979;260(5):1009–1013.
   Google Scholar
• Moule DC, Thurston WMA. Method for the determination of water in nonpolar liquids; the solubility of water in benzene. Can J Chem. 1966 Jun;44(12):1361–1367.
   Web of Science ®Google Scholar
• Tare J, Thurston S, Kher M. Indian Chem. Eng. studies in ternary phase (liquid) equilibrium. 1976;18(4):27–30.
   Google Scholar
• Burgdorf R. oCLC: 75622577. Untersuchungen thermophysikalischer Eigenschaften ausgewählter organischer Flüssigkeitsgemische. Als ms. gedr ed. Berichte aus der Verfahrenstechnik:Aachen:Shaker;1995.
   Google Scholar
• Dohnal V, Roux AH, Hynek V. Limiting partial molar excess enthalpies by flow calorimetry: some organic solvents in water. J Solution Chem. 1994 Aug;23(8):889–900.
   Web of Science ®Google Scholar
• gSAFT Advanced Thermodynamics, https://www.psenterprise.com/products/gsaft/. 2017. [Cited 2017 Mar 20].
   Google Scholar
• Shinoda W, DeVane R, Klein ML. Multi-property fitting and parameterization of a coarse grained model for aqueous surfactants. Mol Simul. 2007;33(1–2):27–36.
   Web of Science ®Google Scholar
• Izvekov S, Voth GA. A multiscale coarse-graining method for biomolecular systems. J Phys Chem B. 2005;109(7):2469–2473.
   PubMed Web of Science ®Google Scholar
• Izvekov S, Violi A, Voth GA. Systematic coarse-graining of nanoparticle interactions in molecular dynamics simulation. J Phys Chem B. 2005;109(36):17019–17024.
   PubMed Web of Science ®Google Scholar
• Noid W, Chu JW, Ayton GS, et al. Multiscale coarse-graining and structural correlations: connections to liquid state theory. J Phys Chem B. 2007;111(16):4116–4127.
   PubMed Web of Science ®Google Scholar
• Reith D, Pütz M, Müller-Plathe F. Deriving effective mesoscale potentials from atomistic simulations. J Comput Chem. 2003;24(13):1624–1636.
   PubMed Web of Science ®Google Scholar