| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
|
|
|
|
Molecular Dynamics Simulation of 4-N-Hexyl-4'-Cyanobiphenyl Adsorbed at the Air-Water Interface |
| Oğuz Gürbulak, Emine Cebe** |
Department of Physics, Faculty of Science, Ege University, Bornova 35100, Izmir, Turkey
|
|
| Cite this article: |
|
Oğuz Gürbulak, Emine Cebe 2018 Chin. Phys. Lett. 35 046802 |
|
|
|
|
Abstract The interfacial behavior of 4-n-hexyl-4'-cyanobiphenyl (6CB) molecules at the air-water interface is investigated by full atomistic molecular dynamics simulations. To understand the morphology and the structure of adsorbed 6CB molecules in detail, the snapshots and mass density profiles of the simulation system are generated. The average tilt angles between the interface normal and various vectors defined in the rigid and alkyl parts of 6CB are in good agreement with the experimental data available. The interfacial thickness and monolayer width are obtained from the mass density profiles of water and 6CB phase, respectively. The second and fourth rank orientational order parameters of cyanobiphenyl core are found to be larger than those of an elastic alkyl chain. Bond order parameters for 6CB are also calculated. The calculated oxygen-oxygen radial distribution function and hydrogen bonding statistics for bulk water are compared with those for the interfacial region. The surface tensions of the systems are calculated. All simulation results are compared with the available literature data.
|
|
|
Received: 06 November 2017
Published: 13 March 2018
|
|
| PACS: |
68.35.Ct
|
(Interface structure and roughness)
|
| |
31.15.xv
|
(Molecular dynamics and other numerical methods)
|
| |
61.30.Gd
|
(Orientational order of liquid crystals; electric and magnetic field effects on order)
|
| |
68.03.-g
|
(Gas-liquid and vacuum-liquid interfaces)
|
|
|
|
|
|
| [1] | MorenoRazo J A, Sambriski E J, Abbott N L, HernandezOrtiz J P and De Pablo J J 2012 Nature 485 86 | | [2] | Fang J, Knobler C M and Yokoyama H 1997 Physica A 244 91 | | [3] | Kaganer V M, Möhwald H and Dutta P 1999 Rev. Mod. Phys. 71 779 | | [4] | Daniel M F, Lettington O C and Small S M 1983 Mol. Cryst. Liq. Cryst. 96 373 | | [5] | Zakharov A V and Iwamoto M 2002 Phys. Rev. E 66 061605 | | [6] | Inglot K, Martyński T and Bauman D 2006 Liq. Cryst. 33 855 | | [7] | Modlińska A, Inglot K, Martyński T, Da̧browski R, Jadżyn J and Bauman D 2009 Liq. Cryst. 36 197 | | [8] | Delabre U, Richard C and Cazabat A M 2009 J. Phys.: Condens. Matter 21 464129 | | [9] | Jedlovszky P and Pártay L B 2007 J. Mol. Liq. 136 249 | | [10] | RamezaniDakhel H, Sadati M, Rahimi M, RamirezHernandez A, Roux B and de Pablo J J 2017 J. Chem. Theory Comput. 13 237 | | [11] | Gürbulak O and Cebe E 2017 J. Dispersion Sci. Technol. 110 (in press) | | [12] | Abascal J L F and Vega C 2005 J. Chem. Phys. 123 234505 | | [13] | Frisch M J et al 2009 Gaussian 09 Revision A. 1 Gaussian, Inc. | | [14] | Phillips J C, Braun R, Wang W, Gumbart J, Tajkhorshid E et al 2005 J. Comput. Chem. 26 1781 | | [15] | Jorgensen W L, Maxwell D S and TiradoRives J 1996 J. Am. Chem. Soc. 118 11225 | | [16] | Darden T, York D and Pedersen L 1993 J. Chem. Phys. 98 10089 | | [17] | Humphrey W, Dalke A and Schulten K 1996 J. Mol. Graph. 14 33 | | [18] | Turner P 2005 XMGRACE, Version 5. 1.19 (Center For Coastal and LandMargin Research, Oregon Graduate Institute of Science and Technology, Beaverton, Ore, USA) | | [19] | Tanaka M, Girard G, Davis R, Peuto A and Bignell N 2001 Metrologia 38 301 | | [20] | Kühne T D, Pascal T A, Kaxiras E and Jung Y 2011 J. Phys. Chem. Lett. 2 105 | | [21] | Kuo I F W, Mundy C J, Eggimann B L, McGrath M J, Siepmann J I et al 2006 J. Phys. Chem. B 110 3738 | | [22] | Wick C D, Kuo I F W, Mundy C J and Dang L X 2007 J. Chem. Theory Comput. 3 2002 | | [23] | Braslau A, Deutsch M, Pershan P S, Weiss A H, AlsNielsen J and Bohr J 1985 Phys. Rev. Lett. 54 114 | | [24] | Suresh K A, Shi Y, Bhattacharyya A and Kumar S 2001 Mod. Phys. Lett. B 15 225 | | [25] | Kobinata S, Kobayashi T, Yoshida H, Chandani A D L and Maeda S 1986 J. Mol. Struct. 146 373 | | [26] | Forster P and Fung B M 1988 J. Chem. Soc. Faraday Trans. 2: Mol. and Chem. Phys. 84 1083 | | [27] | Vega C, Abascal J L F, Conde M M and Aragones J L 2009 Faraday Discuss. 141 251 | | [28] | Soper A K 2000 Chem. Phys. 258 121 | | [29] | Pauling L 1960 The Nature of the Chemical Bond (Ithaca, New York: Cornell University Press) vol 260 p 3175 | | [30] | Michael D and Benjamin I 1998 J. Electroanalytical Chem. 450 335 | | [31] | SwiatlaWojcik D 2007 Chem. Phys. 342 260 | | [32] | Jedlovszky P and Pártay L B 2007 J. Phys. Chem. B 111 5885 | | [33] | Vega C and de Miguel E 2007 J. Chem. Phys. 126 154707 |
|
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
