Molecular ordering in a bipolar nematogenic cyanobiphenyl - A computer simulation approach

Phase Transitions

Volumn 83, Issue 1, 2010, Pages 37-46

  Praveen, P Lakshmi ^a   Ojha, Durga P ^a  

^a ANDHRA LOYOLA COLLEGE   (India)

Author keywords

Computer simulations; H3CBP; MB statistics; Nematogen

Indexed keywords

ATOMIC CENTERS; ATOMIC CHARGE; ATOMIC DIPOLE; BOLTZMANN; CYANOBIPHENYLS; DIMER COMPLEXES; ENERGY CALCULATION; GEOMETRICAL ARRANGEMENTS; IN-PLANE; INTERACTION ENERGIES; INTERMOLECULAR INTERACTIONS; LIQUID CRYSTALLINITY; MB-STATISTICS; MODIFIED RAYLEIGH; MOLECULAR ORDERING; MOLECULAR PAIRS; MULTIPOLE EXPANSION METHODS; NEMATOGENS; ORIENTATIONAL MOTION; PERTURBATION THEORY; POTENTIAL FUNCTION; ROOM TEMPERATURE; SHORT RANGE INTERACTIONS;

ATOMS; COMPLEXATION; COMPUTATIONAL METHODS; PERTURBATION TECHNIQUES;

COMPUTER SIMULATION;

EID: 76249112061     PISSN: 01411594     EISSN: 10290338     Source Type: Journal    
DOI: 10.1080/01411590903528546     Document Type: Article

References (18)

1. L.S. Bezhanova, Z.V. Baghdasaryan, and M.L. Baburyan, Influence of the molecular structure of components on the induction of mesophases in nematic liquid crystal system, J. Contemp. Phys. 42 (2007), pp. 29-33.
2. L. Mucciori, R. Berardi, S. Orland, M. Ricci, and C. Zanoni, Molecular properties and stacking of 1-substituted hexa-alkoxy-triphenylenes, Theor. Chem. Acc. 117 (2007), pp. 1085-1092.
3. R.B. Bogoslovov, C.M. Ronald, and J. Czub, Interaction potential in nematogenic 6CHBT, J. Phys. Chem. B 112 (2008), pp. 16008-16011.
4. H.L. Nguyen, P.N. Horton, M.B. Hursthouse, A.C. Legon, and D.W. Bruce, Halogen bonding: A new interaction for liquid crystal formation, J. Amer. Chem. Soc. 126 (2004), pp. 16-17.
5. B. Mettout, Macroscopic and molecular symmetries of unconventional nematic phases, Phys. Rev. E 74 (2006), pp. 041701-041721.
6. S.J. Lintuvuori and M.R. Wilson, A new anisotropic soft core model for the simulation of liquid crystal mesophases, J. Chem. Phys. 128, (2008), pp. 044906-044912.
7. S. Romano, Mean field and computer simulation study of a nematogenic lattice model including three-body interactions, Phys. A 324 (2003), pp. 606-620.
8. E.R. Soule, N.M. Abukhdeir, and A.D. Rey, Theory and computation of directional nematic phase ordering, Phys. Rev. E 79 (2009), pp. 021702-021713.
9. V.N. Ryzhov, K.I. Guriev, and N.N. Nelnichenko, Energy of pair interaction of molecular systems: Ground state of molecules pentyl- and pentyloxy-cyanobiphenyls, Mol. Cryst. Liq. Cryst. 365 (2001), pp. 803-811.
10. P. Sarkar, S. Paul, and P. Mandal, Minimum energy configuration of dimers of ethyl, pentyl and heptyl members of 5-(trans-4-alkyl cyclo-hexyl)-2-(4- cyanophenyl) pyridine, Mol. Cryst. Liq. Cryst. 365 (2001), pp. 535-542.
11. S.M. Yayloyan, L.S. Bezhanova, and A.M. Yayloyan, A theoretical study of molecular ordering of some smectic liquid crystals, Mol. Cryst. Liq. Cryst. 365 (2001), pp. 747-754.
12. 4CN, Liq. Cryst. 15 (1993), pp. 835-849.
13. J.A. Pople and D.L. Beveridge, Approximate Molecular Orbital Theory, Mc-Graw Hill, New York, 1970.
14. P. Claverie, and B. Pullman (ed.), Intermolecular Interactions: From Diatomic to Biopolymers. John Wiley, New York, 1978.
15. D.P. Ojha, Nematogenic behaviour of a cyano-compound using quantum mechanics and computer simulation, Z. Naturf. A 56 (2001), pp. 319-325.
16. D.P. Ojha, The effect of dielectric medium on p-n-decyloxybenzoic acid (10OBAC) at nematicisotropic transition temperature-a statistical analysis based on computer simulation, J. Mol. Liq. 129 (2006), pp. 185-190.
17. D.P. Ojha, Ordering of p-n-alkyl benzoic acids (nBAC) having four, five, and six alkyl chain carbon atoms-a computational analysis, Ann. Phys. 13 (2004), pp. 357-367.
18. D.P. Ojha, Ordering of smectogens in dielectric medium at phase transition temperature: A comparative statistical analysis, J. Mol. Struct: Theochem. 716 (2005), pp. 39-44.