Abstract
A novel mesoscopic simulation model is proposed to study the liquid crystal phase behavior of the anisotropic rodlike particles with a soft repulsive interaction, which possesses a modified anisotropic conservative force type used in dissipative particle dynamics. The influences of the repulsion strength and the particle shape on the phase behavior of soft rodlike particles are examined. In the simulations, we observe the formation of the nematic phase and smectic-A phase from the initially isotropic phase. Moreover, we find that shorter soft rodlike particles with anisotropic repulsive interactions can form a stable smectic-B phase. Our results demonstrate that the soft anisotropic purely-repulsive potential between the rodlike particles can reflect the interaction nature between soft rodlike particles in a simple way and is sufficient to produce a range of ordered LC-like mesophases.
Similar content being viewed by others
References
Goodby JW. Optical activity and ferroelectricity in liquid crystals. Science, 1986, 231: 350–355
Kato T. Self-assembly of phase-segregated liquid crystal structures. Science, 2002, 295: 2414–2418
Wilson MR. Progress in computer simulations of liquid crystals. Int Rev Phys Chem, 2005, 24: 421–455
Kato T, Mizoshita N, Kishimoto K. Functional liquid-crystalline assemblies: self-organized soft materials. Angew Chem Int Ed, 2006, 45: 38–68
Care CM., Cleaver DJ. Computer simulation of liquid crystals. Rep Prog Phys, 2005, 68: 2665–2700
Wilson MR. Molecular simulation of liquid crystals: progress towards a better understanding of bulk structure and the prediction of material properties. Chem Soc Rev, 2007, 36: 1881–1888
Ilnytskyi JM., Wilson MR. Molecular models in computer simulation of liquid crystals. J Mol Liq, 2001, 92: 21–28
Zewdie H. Computer simulation studies of liquid crystals: A new Corner potential for cylindrically symmetric particles. J Chem Phys, 1998, 108: 2117
Cinacchi G., Gaetani LD. Phase behavior of wormlike rods. Phys Rev E, 2008, 77: 051705
Wilson MR, Thomas AB, Dennison M, Masters AJ. Computer simulations and theory of polymer tethered nanorods: the role of flexible chains in influencing mesophase stability. Soft Matter, 2009, 5: 363–368
Avendaño C, Gil-villegas A, González-Tovar E. Computer simulation of charged hard spherocylinders. J Chem Phys, 2008, 128: 044506
Zannoni C. Molecular design and computer simulations of novel mesophases. J Mater Chem, 2001, 11: 2637–2646
Johnston SJ, Low RJ, Neal MP. Computer simulation of apolar bent-core and rodlike molecules. Phys Rev E, 2002, 65: 051706
Michel DJ, Cleaver DJ. Coarse-grained simulation of amphiphilic self-assembly. J Chem Phys, 2007, 126: 034506
Hughes ZE, Stimson LM, Slim H, Lintuvuori JS, Ilnytskyi JM, Wilson MR. An investigation of soft-core potentials for the simulation of mesogenic molecules and molecules composed of rigid and flexible segments. Comput Phys Commun, 2008, 178: 724–731
Groot RD, Warren PB. Dissipative particle dynamics: Bridging the gap between atomistic and mesoscopic simulation. J Chem Phys, 1997, 107: 4423
Xia J, Zhong C. Self-assembly of two agents in a core-shell-corona multicompartment micelle studied by dissipative particle dynamics simulations. Macromol Rapid Commun, 2006, 27: 1654–1659
AlSunaidi A, den Otter WK, Clarke JHR. Liquid-crystalline ordering in rod-coil diblock copolymers studied by mesoscale simulations. Phil Trans R Soc Lond A, 2004, 362: 1773–1781
AlSunaidi A, den Otter WK, Clarke JHR. Microphase separation and liquid-crystalline ordering of rod-coil copolymers. J Chem Phys, 2009, 130: 124910
Levine YK, Gomes AE, Martins AF, Polimeno A. A dissipative particle dynamics description of liquid-crystalline phases. I. Methodology and applications. J Chem Phys, 2005, 122: 144902
Li D-W., Liu XY, Feng YP. Bond-angle-potential-dependent dissipative particle dynamics simulation and lipid inverted phase. J Phys Chem B, 2004, 108: 11206–11213
Bates M, Walker M. Dissipative particle dynamics simulation of T- and X-shaped polyphilic molecules exhibiting honeycomb columnar phases. Soft Matter, 2009, 5: 346–353
Lintuvuori JS, Wilson MR. A new anisotropic soft-core model for the simulation of liquid crystal mesophases. J Chem Phys, 2008, 128: 044906
Lintuvuori JS, Wilson MR. A coarse-grained simulation study of mesophase formation in a series of rod-coil multiblock copolymers. Phys Chem Chem Phys, 2009, 11: 2116–2125
Cuesta JA, Frenkel D. Monte Carlo simulation of two-dimensional hard ellipses. Phys Rev A, 1990, 42: 2126–2136
Rowan SJ. Polymer self-assembly: Micelles make a living. Nat Mater, 2009, 8: 89–91
Wang X, Guerin G., Wang H, Wang Y, Manners I, Winnik MA. Cylindrical block copolymer micelles and co-micelles of controlled length and architecture. Science, 2007, 317: 644–647
Wang X, Liu K, Arsenault AC, Rider DA, Ozin GA, Winnik MA, Manners I. Shell-cross-linked cylindrical polyisoprene-b-polyferro-cenylsilane (PI-b-PFS) block copolymer micelles: one-dimensional (1D) organometallic nanocylinders. J Am Chem Soc, 2007, 129: 5630–5639
Hillmyer MA. Micelles made to order. Science, 2007, 317: 604–605
Ewert KK, Evans HM, Zidovska A, Bouxsein NF, Ahmad A, Safinya CR. A columnar phase of dendritic lipid-based cationic liposome-DNA complexes for gene delivery: hexagonally ordered cylindrical micelles embedded in a DNA honeycomb lattice. J Am Chem Soc, 2006, 128: 3998–4006
Rulkens R, Wegner G, Thurn-Albrecht T. Cylindrical micelles of wormlike polyelectrolytes. Langmuir, 1999, 15: 4022–4025
Yan Y, Besseling NAM, de Keizer A, Drechsler M, Fokkink R, Cohen Stuart MA. Wormlike aggregates from a supramolecular coordination polymer and a diblock copolymer. J Phys Chem B, 2007, 111: 11662–11669
Li Z-W, Chen L-J, Zhao Y, Lu Z-Y. Ordered packing of soft discoidal system. J Phys Chem B, 2008, 112: 13842–13848
Li Z-W, Sun Z-Y, Lu Z-Y. Simulation model for hierarchical self-assembly of soft disklike particles. J Phys Chem B, 2010, 114: 2353–2358
Fodi B, Hentschke R. Simulated phase behavior of reversibly assembled polymers. J Chem Phys, 2000, 112: 6917
Trofimov SY, Nies ELF, Michels MAJ. Thermodynamic consistency in dissipative particle dynamics simulations of strongly nonideal liquids and liquid mixtures. J Chem Phys, 2002, 117: 9383
Trofimov SY, Nies ELF, Michels MAJ. Constant-pressure simulations with dissipative particle dynamics. J Chem Phys, 2005, 123: 144102
Allen MP, Tildesley DJ. Computer Simulation of Liquids. Oxford: Clarendon Press, 1987
Berendsen HJC, Postma JPM, van Gunsteren WF, Dinola A, Haak JR. Molecular dynamics with coupling to an external bath. J Chem Phys, 1984, 81: 3684
Zewdie H. Computer-simulation studies of diskotic liquid crystals. Phys Rev E, 1998, 57: 1793–1805
Frenkel D, Eppenga R. Evidence for algebraic orientational order in a two-dimensional hard-core nematic. Phys Rev A, 1985, 31: 1776–1787
Polson JM, Frenkel D. First-order nematic-smectic phase transition for hard spherocylinders in the limit of infinite aspect ratio. Phys Rev E, 1997, 56: R6260–R6263
Wilson MR. Molecular dynamics simulations of flexible liquid crystal molecules using a Gay-Berne/Lennard-Jones model. J Chem Phys, 1997, 107: 8654
Xu J, Selinger RLB, Selinger JV, Ratna BR, Shashidhar R. Monte Carlo simulation of smectic liquid crystals and the electroclinic effect: The role of molecular shape. Phys Rev E, 1999, 60: 5584–5590
Bates MA, Luckhurst GR. Computer simulation studies of anisotropic systems. XXX. The phase behavior and structure of a Gay-Berne mesogen. J Chem Phys, 1999, 110: 7087
de Miguel E, del Río EM, Blas FJ. Stability of smectic phases in the Gay-Berne model. J Chem Phys, 2004, 121: 11183
Cinacchi G., Gaetani LD, Tani A. Numerical study of a calamitic liquid-crystal model: Phase behavior and structure. Phys Rev E, 2005, 71: 031703
Peón J, Saucedo-Zugazagoitia J, Pucheta-Mendez F, Perusquía RA, Sutmann G, Quintana-H J. Two-dimensional chiral model for liquid crystals, bent hard needles: A Monte Carlo simulation. J Chem Phys, 2006, 125: 104908
Gabriel AT., Meyer T, Germano G. Molecular graphics of convex body fluids. J Chem Theory Comput, 2008, 4: 468–476
Martínez-Haya B, Cuetos A. Stability of nematic and smectic phases in rod-like mesogens with orientation-dependent attractive interactions. J Phys Chem B, 2007, 111: 8150–8157
Aoki KM, Yonezawa F. Molecular dynamics studies of smectic B liquid crystals of soft parallel spherocylinders with sixfold bond orientational order. Phys Rev Lett, 1992, 69: 2780–2782
Aoki KM, Yonezawa F. Constant-pressure molecular-dynamics simulations of the crystal-smectic transition in systems of soft parallel spherocylinders. Phys Rev A, 1992, 46: 6541–6549
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Li, Z., Liu, Y., Liu, Y. et al. A single-site anisotropic soft-core model for the study of phase behavior of soft rodlike particles. Sci. China Chem. 54, 1474–1483 (2011). https://doi.org/10.1007/s11426-011-4333-8
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s11426-011-4333-8