Molecular order and dynamics of 5CB liquid crystals in confined space - computer simulation

• Autorzy: Gwizdała W. , Gburski Z.
• Języki publikacji: EN

Abstrakty

EN

We studied the dynamical and structural properties of an important nematic 4-n-pentyl-4’-cyanobiphenyl (5CB) mesogen placed near carbon allotropes (graphene, nanotube), using modeling and molecular dynamics simulations (MD). Every investigated nanosystem (a free cluster of 5CB, a 5CB cluster confined in a single-walled carbon nanotube, 5CB mesogens located between two graphene sheets, a 5CB thin layer on a single-walled carbon nanotube, a thin layer of a 5CB molecules near graphene plane) contains a liquid crystal cluster consisting of 5CB molecules (22–98 molecules). We also performed a computer experiment for a 5CB bulk sample (196 5CB mesogens) with periodic boundary conditions. The following observables were calculated for several temperatures: mean square displacement, radial distribution function and second rank order parameter of 5CB clusters. The obtained results from MD simulations were discussed and compared with the experimental data.

Słowa kluczowe

EN

liquid crystal; 5CB; carbon nanostructure; nanotube; graphene; computer simulation; MD; second rank order parameter

• Wydawca: Politechnika Gdańska
• Czasopismo: TASK Quarterly : scientific bulletin of Academic Computer Centre in Gdansk
• Rocznik: 2015
• Tom: Vol. 19, No 1
• Strony: 35--64
• Opis fizyczny: Bibliogr. 59 poz., rys., tab.

Twórcy

autor

Gwizdała W.

• Pedagogical University, Chair of Computer Science and Computational Methods, Podchorazych 2, 30-084 Krakow, Poland

autor

Gburski Z.

• University of Silesia, Institute of Physics, Uniwersytecka 4, 40-007 Katowice, Poland

Bibliografia

• [1] Gennes P G de and Prost J 2003 The physics of liquid crystals, 2 nd ed., Oxford University Press
• [2] Collings P J 1990 Liquid crystals: nature’s delicate phase of matter, Princeton University Press
• [3] Singh S 2001 Liquid Crystals: Fundamentals, World Scientific Publishing Co. Pte. Ltd.
• [4] Fisch M R Liquid crystals, laptop and life, World Scientific Series in Contemporary Chemical Physics 23
• [5] Kumar S 1995 Liquid crystals in the nineties and beyond, World Scientific Publishing Co. Pte. Ltd.
• [6] Demus D, Goodby J, Gray G W, Spiess H-W and Vill V 1999 Physical properties of liquid crystals, Wiley-VCH
• [7] Bilnov L M 2011 Structures and properties of liquid crystals, Springer
• [8] Zannoni C and Guerra M 1981 Molec. Phys. 44 849
• [9] Biscarini F, Chiccoli C, Pasini P and Zannoni C 1991 Molec. Phys. 73 439
• [10] Abramowitz M and Stegun I A Handbook of Mathematical Functions, Dover Publications
• [11] Tsvetkov V 1939 Acta Physicoch. U.S.S.R. 10 557
• [12] Luckhurst G R and Veracini C A The Molecular Dynamics of Liquid Crystals, Kluwer Academic Publisher
• [13] Zannoni C and Pasini P 2000 Advances in the Computer Simulatons of Liquid Crystals, Kluwer Academic Publishers
• [14] Saito R, Dresselhaus G and Dresselhaus M S 1998 Physical Properties of Carbon Nanotubes, Imperial College Press
• [15] Singh J 1993 Physics of Semiconductors and their Heterostructures, McGraw-Hill
• [16] Iijima S 1991 Nature 354 56
• [17] Iijima S and Ichihashi T 1993 Nature 363 603
• [18] Bethune D S, Kiang C H, Vries M S de, Gorman G, Savoy R, Vazquez J and Beyers R 1993 Nature 363 605
• [19] Reich S, Thomsen C and Maultzsch J 2004 Carbon nanotubes: Basic concepts and physical properties, Wiley-VCH
• [20] Dresselhaus M S, Dresselhaus G and Avouris Ph 2001 Carbon Nanotubes, Topics in Applied Physics, Springer
• [21] Dresselhaus M S and Avouris Ph 2001 Topics Appl. Phys. 80 1
• [22] Kelly B T 1981 Physics of graphite, Englewood N J, Applied Science
• [23] Savage R H 1948 Journal of Applied Physics 19 (1) 1
• [24] Dienwiebel M, Verhoeven G S et al. Physical Review Letters 92 (12) 126101
• [25] Zheng Q, Jiang B et al. 2008 Physical Review Letters 100 (6), 067205
• [26] Wallace P R 1947 Physical Review 71 (9) 622
• [27] Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva I V and Firsov A A 2004 Science 306 666
• [28] Frenkel D and Smit B 2002 Understanding Molecular Simulation: From Algorithms to Applications, Academic Press
• [29] Metropolis N, Rosenbluth A W, Rosenbluth M N, Teller A H and Teller E 1953 J. Chem. Phys. 21 1087
• [30] Allen M P and Tildesley D J 1989 Computer Simulation of Liquids, Oxford University Press
• [31] Rapaport D C The Art of Molecular Dynamics Simulation, Cambridge University Press
• [32] Hinchliffe A 2003 Molecular Modelling for Beginners, John Wiley and Sons
• [33] MacDowell L G and Vega C 1998 J. Chem. Phys. 109 5681
• [34] Komolkin A V, Laaksonen A and Maliniak A 1994 J. Chem. Phys. 101 4103
• [35] Fukunaga H, Takimoto J and Doi M 2004 J. Chem. Phys. 120 7792
• [36] Wilson M R 2007 Chem Soc Rev. 36 (12) 1881
• [37] Tiberio G, Muccioli L, Berardi R and Zannoni C 2009 Chemphyschem 10 (1) 125
• [38] MacKerell A D Jr, Feig M and Brooks C L III 2004 J. Comp. Chem. 25 1400 Feller S, MacKerell A D Jr 2000 J. Phys. Chem. B 104 7510
• [39] 1986 Molecular-Dynamics Simulation of Statistical-Mechanical Systems, Ciccotti G and Hoover W G (ed.?)
• [40] Rose M E 1957 Elementary Theory of Angular Momentum, Wiley
• [41] Zannoni C 1979 The Molecular Physics of Liquid Crystals, Luckhurst G R and Gray G W (eds.), Academic Press 191
• [42] Eppenga R and Frenkel D 1984 Mol. Phys. 52 1303
• [43] Pelaez J and Wilson R M 2007 Phys. Chem. Chem. Phys. 9 2968
• [44] Brunger A, Brooks C L and Karplus M 1984 Chem. Phys. Lett. 105 495
• [45] Phillips J C, Braun R, Wang W, Gumbart J, Tajkhorshid E, Villa E, Chipot C, Skeel R D, Kale L and Schulten K 2005 J. Comput. Chem. 26 1781
• [46] Kolesnikov A I, Zanotti J M, Loong C K, Thiyagarajan P, Moravsky A P, Loutfy R O and Burnham C J 2004 Phys. Rev. Lett. 93 35503
• [47] Rossi M P, Ye H, Gogotsi Y, Babu S, Ndungu P and Bradley J C 2004 Nano Lett. 4 291
• [48] Kim B M, Sinha S and Bau H H 2004 Nano Lett. 4 2203
• [49] Marti J and Gordillo M C 2002 J. Chem. Phys. 114 10486
• [50] Dendzik Z, Górny K and Gburski Z 2009 J. Phys. Condens. Matter 21 425101
• [51] Lin Y, Shiomi J, Maruyama S and Amberg G 2009 Phys. Rev. B 80, 045419
• [52] Kofinger J and Dellago C 2009 Phys. Rev. Lett. 103, 080601
• [53] Garberoglio G 2010 Eur. Phys. J. E 31 73
• [54] Gwizdała W, Dawid A and Gburski Z 2008 Solid State Phenomena 140 89
• [55] Gwizdała W, Górny K and Gburski Z 2008 J. Mol. Struct. 887 148
• [56] Dawid A and Gwizdała W 2009 J. Non-Crystalline Solids 355 1302
• [57] Gwizdała W, Górny K and Gburski Z 2011 Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 79 (4) 701
• [58] Vecchi I, Arcioni A, Bacchiocchi C, Tiberio G, Zanirato P and Zannoni C 2007 Mol. Cryst. Liq. Cryst. 465 271
• [59] Wilson M R 2005 Int. Rev. Phys. Chem. 24 421