Simulation study of discotic molecules in the vicinity of the isotropic-liquid crystal transition

Molecular Simulation

Volumn 35, Issue 12-13, 2009, Pages 1077-1083

  Martínez Haya, Bruno ^a   Cuetos, Alejandro ^b  

^a UNIVERSIDAD PABLO DE OLAVIDE   (Spain)

^b UNIVERSITY OF ALMERÍA   (Spain)

Author keywords

Discotic molecules; Equations of state; Liquid crystals; Monte Carlo; Stacking

Indexed keywords

COLUMNAR PHASE; DISCOTIC MOLECULES; HARD CONVEX BODIES; INTERACTION MODEL; INTERACTION POTENTIALS; ISOTROPIC PHASE; LIQUID CRYSTAL TRANSITION; MICROSCOPIC PROPERTIES; MOLECULAR SHAPES; MONTE CARLO; MONTE CARLO SIMULATIONS; PACKING FRACTIONS; SIMULATION STUDIES; SPHEROCYLINDERS; STACKED MOLECULES; STACKING; THEORETICAL PREDICTION; VIRIAL EXPANSION;

CRYSTALS; LIQUID CRYSTALS; MOLECULES; MONTE CARLO METHODS;

EQUATIONS OF STATE OF LIQUIDS;

EID: 70349467801     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927020902833111     Document Type: Article

References (25)

1. S. Chandrasekhar, Columnar, discotic nematic and lamellar liquid crystals: their structures and physical properties, in Handbook of Liquid Crystals, D. Demus, J. Goodby, G.W. Gray, H.-W. Spiess, and V. Vill, eds., Vol.2B,Wiley-VCH, Weinheim, 1998, pp. 749-780.
2. R.J. Bushby and O.R. Lozman, Discotic liquid crystals 25 years on, Curr. Opin. Coll. Interface Sci. 7 (2002), pp. 343-354.
3. J. Wu, W. Pisula, and K. M̈llen, Graphenes as potential material for electronics, Chem. Rev. 107 (2007), pp. 718-747.
4. Y. Zhao and D.G. Truhlar, A prototype for graphene material simulation: structures and interaction potentials of coronene dimers, J. Phys. Chem. C 112 (2008), pp. 4061-4067.
5. D. Andrienko, V. Marcon, and K. Kremer, Atomistic simulation of structure and dynamics of columnar phases of hexabenzocoronene derivatives, J. Chem. Phys. 125 (2006), 124902, pp. 1-8.
6. P.L. Cristinziano and F. Lelj, Atomistic simulation of discotic liquid crystals: transition from isotropic to columnar phase example, J. Chem. Phys. 127 (2007), 134506, 1-13.
7. A. Cuetos and B. Martínez-Haya, Columnar phases of discotic spherocylinders, J. Chem. Phys. 129 (2008), 214706, pp. 1-7.
8. M.A. Bates and G.R. Luckhurst, Computer simulation studies of anisotropic systems. XXVI. Monte Carlo investigations of a Gay-Berne discotic at constant pressure, J. Chem. Phys. 104 (1996), pp. 6696-6709.
9. E.M. Del Río, A. Galindo, and E. de Miguel, Density functional theory and simulation of the columnar phase of a system of parallel hard ellipsoids with attractive interactions, Phys. Rev. E 72 (2005), 051707, pp. 1-12.
10. M. Wojcik and K.E. Gubbins, Thermodynamics and structure of hard oblate spherocylinder fluids, Mol. Phys. 53 (1984), pp. 397-420.
11. T. Boublik and I. Nezbeda, P-V-T behaviour of hard body fluids. Theory and experiment, Coll. Czech. Chem. Commun. 51 (1986), pp. 2301-2432.
12. W.R. Cooney, S.M. Thompson, and K.E. Gubbins, Virialcoefficients for the hard oblate spherocylinder fluid, Mol. Phys. 66 (1989), pp. 1269-1272.
13. J. Sedlbauer, S. Labik, and A. Malijevsky, Monte-carlo and integral-equation studies of hard-oblate-spherocylinder fluids, Phys. Rev. E 49 (1994), pp. 3179-3183.
14. P. Kadlec, J. Janecek, and T. Boublik, Systems of oblate molecules. Monte Carlo Study, Mol. Phys. 98 (2000), pp. 473-479.
15. M.J. Maeso, J.R. Solana, and J. Amoros, Equations of state for nonspherical hard-particle fluids, Mat. Chem. Phys. 33 (1993), pp. 134-138.
16. B. Mulder, The excluded volume of hard sphero-zonotopes, Mol. Phys. 103 (2005), pp. 1411-1424.
17. F. Gámez, S. Lago, B. Garzón, P.J. Merkling, and C. Vega, Vapourliquid equilibrium of fluids composed by oblate molecules, Mol. Phys. 106 (2008), pp. 1331-1339.
18. A. Cuetos, B. Martínez-Haya, S. Lago, and L.F. Rull, Monte Carlo study of liquid crystal phases of hard and soft spherocylinders, J. Chem. Phys. 117 (2002), pp. 2934-2946.
19. A. Cuetos, B. Martínez-Haya, S. Lago, and L.F. Rull, Liquid crystal behavior of the Kihara fluid, Phys. Rev. E 68 (2003), 011704, pp. 1-4.
20. B. Martínez-Haya, A. Cuetos, S. Lago, and L.F. Rull, A novel orientation-dependent potential model for prolate mesogens, J. Chem. Phys. 122 (2005), 024908, pp. 1-8.
21. B. Martínez-Haya and A. Cuetos, Stability of nematic and smectic phases in rod-like mesogens with orientation-dependent attractive interactions, J. Phys. Chem. B 111 (2007), pp. 8150-8157.
22. S. Hamad, J.A. Mejías, S. Lago, S. Picaud, and P.N.M. Hoang, Theoretical study of the adsorption of water on a model soot surface: I. Quantum chemical calculations, J. Phys. Chem. B 108 (2004), pp. 5405-5409.
23. S. Picaud, P.N.M. Hoang, S. Hamad, J.A. Mejías, and S. Lago, Theoretical study of the adsorption of water on a model soot surface: II. Molecular dynamics simulations, J. Phys. Chem. B 108 (2004), pp. 5410-5415.
24. C. Barrio and J.R. Solana, Equation of state for fluid mixtures of hard spheres and heteronuclear hard dumbbells, J. Chem. Phys. 111 (1999), pp. 4640-4669.
25. T. Boublik, 3rd virial-coefficient and the hard convex body equation of state, Mol. Phys. 83 (1994), pp. 1285-1297.