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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 80, 1993 - Issue 2
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Original Articles

Simulation of site-site soft-core liquid crystal models

Gaia Valeria Paolini IBM European Center for Scientific and Engineering Computing, Viale Oceano Pacifico 171, I-00144, Roma, Italy; Laboratoire des Solides Irradiés, Ecole Polytechnique, 91128, Palaiseau Cedex, France
,
Giovanni Ciccotti Centre Européen de Calcul Atomique et Moléculaire, Université Paris Sud, Batiment 506, F-91405, Orsay, France; Dipartimento di Fisica, Universit`a ‘La Sapienza’, Piazzale Aldo Moro 2, I-00185, Roma, Italy
&
Mauro Ferrario Dipartimento di Fisica, Sezione di Fisica Teorica, Universit`a di Messina, Casella Postale 50, I-98166, Sant' Agata di Messina (ME), Italy
Pages 297-312 | Received 01 Oct 1992, Accepted 04 Jan 1993, Published online: 26 Oct 2007

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Ram Chandra Singh. (2017) Orientational ordering in a modified Gay–Berne fluid: a density-functional approach. Physics and Chemistry of Liquids 55:6, pages 702-714.
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Shaoliang Lin, Naoko Numasawa, Takuhei Nose & Jiaping Lin. (2007) Coarse-Grained Molecular Dynamic Simulations for Lyotropic Liquid-Crystalline Solutions of Semiflexible Rod-Like Molecules. Molecular Crystals and Liquid Crystals 466:1, pages 53-76.
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Alessandro Sergi, Mauro Ferrario & Dino Costa. (1999) Reversible integrators for basic extended system molecular dynamics. Molecular Physics 97:7, pages 825-832.
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MOHAMMED HOUSSA ABDELKRIM OUALID LUIS F. RULL. (1998) Reaction field and Ewald summation study of mesophase formation in dipolar Gay-Berne model. Molecular Physics 94:3, pages 439-446.
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SERGEI YE. YAKOVENKO, ANATOLI A. MURAVSKI, FRANK EIKELSCHULTE & ALFONS GEIGER. (1998) Temperature dependence of the properties of simulated PCH5. Liquid Crystals 24:5, pages 657-671.
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Jeong Geun Yoo & Yoon Sup Lee. (1997) A Two-Ellipsoid Model Based Upon A Gaussian Overlap Potential. Molecular Simulation 19:2, pages 93-116.
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C.W. Cross & B.M. Fung. (1995) Molecular Dynamics Simulations for Cyanobiphenyl Liquid Crystals. Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals 262:1, pages 507-524.
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Andrew J. Crane & Erich A. Müller. Phase diagram of a rigid rod system with attractive end groups. Molecular Physics 0:0.
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Anyong Qing, Yizhe Zhao & Zhiyong ZhangAnyong Qing, Yizhe Zhao & Zhiyong Zhang. 2024. Microwaves, Millimeter Wave and Terahertz Liquid Crystals. Microwaves, Millimeter Wave and Terahertz Liquid Crystals 59 94 .
Saeed Mehri, Jeppe C. Dyre & Trond S. Ingebrigtsen. (2022) Hidden scale invariance in the Gay-Berne model. Physical Review E 105:6.
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Sten Sarman, Yong-Lei Wang & Aatto Laaksonen. (2019) Shear flow simulations of smectic liquid crystals based on the Gay–Berne fluid and the soft sphere string-fluid. Physical Chemistry Chemical Physics 21:1, pages 292-305.
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Andrew J. Crane, Francisco J. Martínez-Veracoechea, Fernando A. Escobedo & Erich A. Müller. (2008) Molecular dynamics simulation of the mesophase behaviour of a model bolaamphiphilic liquid crystal with a lateral flexible chain. Soft Matter 4:9, pages 1820.
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Ivo Cacelli, Luca De Gaetani, Giacomo Prampolini & Alessandro Tani. (2007) Liquid Crystal Properties of the n -Alkyl-cyanobiphenyl Series from Atomistic Simulations with Ab Initio Derived Force Fields . The Journal of Physical Chemistry B 111:9, pages 2130-2137.
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Hojin Kim, Dmitry Bedrov, Grant D. Smith & Jules J. Magda. (2006) A novel mesophase formed by top-shaped molecules in the bulk and unsupported thin films: A molecular dynamics study. The Journal of Chemical Physics 124:12.
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C M Care & D J Cleaver. (2005) Computer simulation of liquid crystals. Reports on Progress in Physics 68:11, pages 2665-2700.
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Alastair Dewar & Philip J. Camp. (2005) Dipolar interactions, molecular flexibility, and flexoelectricity in bent-core liquid crystals. The Journal of Chemical Physics 123:17.
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Giorgio Cinacchi, Luca De Gaetani & Alessandro Tani. (2005) Diffusion and viscosity of a calamitic liquid crystal model studied by computer simulation. The Journal of Chemical Physics 122:18.
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Giorgio Cinacchi, Luca De Gaetani & Alessandro Tani. (2005) Numerical study of a calamitic liquid-crystal model: Phase behavior and structure. Physical Review E 71:3.
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B. Martı́nez-Haya, A. Cuetos, S. Lago & L. F. Rull. (2005) A novel orientation-dependent potential model for prolate mesogens. The Journal of Chemical Physics 122:2.
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Martin Kröger. 2005. Models for Polymeric andAnisotropic Liquids. Models for Polymeric andAnisotropic Liquids 205 215 .
Alastair Dewar & Philip J. Camp. (2004) Computer simulations of bent-core liquid crystals. Physical Review E 70:1.
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Ivo Cacelli, Silvio Campanile, Giacomo Prampolini & Alessandro Tani. (2002) Stability of the nematic phase of 4- n -pentyl-4′-cyanobiphenyl studied by computer simulation using a hybrid model . The Journal of Chemical Physics 117:1, pages 448-453.
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Pu Tian, Dmitry Bedrov, Grant D. Smith & Matthew Glaser. (2001) A molecular dynamics simulation study of the phase behavior of an ensemble of rigid bead-necklace molecules. The Journal of Chemical Physics 115:19, pages 9055-9064.
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Jianling Xu, Robin L. B. Selinger, Jonathan V. Selinger & R. Shashidhar. (2001) Monte Carlo simulation of liquid-crystal alignment and chiral symmetry-breaking. The Journal of Chemical Physics 115:9, pages 4333-4338.
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Sten S. Sarman, Denis J. Evans & Peter T. Cummings. (1998) Recent developments in non-Newtonian molecular dynamics. Physics Reports 305:1-2, pages 1-92.
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Habtamu Zewdie. (1998) Computer simulation studies of liquid crystals: A new Corner potential for cylindrically symmetric particles. The Journal of Chemical Physics 108:5, pages 2117-2133.
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Sten Sarman. (1997) Molecular dynamics of liquid crystals. Physica A: Statistical Mechanics and its Applications 240:1-2, pages 160-172.
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Stanislaw Urban & Albert Wurflinger. 1997. Advances in Chemical Physics. Advances in Chemical Physics 143 216 .
Frédéric Affouard, Martin Kröger & Siegfried Hess. (1996) Molecular dynamics of model liquid crystals composed of semiflexible molecules. Physical Review E 54:5, pages 5178-5186.
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Enrique de Miguel, Elvira Martín del Rio, Julian T. Brown & Michael P. Allen. (1996) Effect of the attractive interactions on the phase behavior of the Gay–Berne liquid crystal model. The Journal of Chemical Physics 105:10, pages 4234-4249.
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Douglas J. Cleaver, Christopher M. Care, Michael P. Allen & Maureen P. Neal. (1996) Extension and generalization of the Gay-Berne potential. Physical Review E 54:1, pages 559-567.
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Th. Kirchhoff, H. Löwen & R. Klein. (1996) Dynamical correlations in suspensions of charged rodlike macromolecules. Physical Review E 53:5, pages 5011-5022.
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Sten Sarman. (1996) Molecular dynamics of biaxial nematic liquid crystals. The Journal of Chemical Physics 104:1, pages 342-350.
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Mark R. Wilson. (1996) Determination of order parameters in realistic atom-based models of liquid crystal systems. Journal of Molecular Liquids 68:1, pages 23-31.
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Luis F. Rull. (1995) Phase diagram of a liquid crystal model: A computer simulation study. Physica A: Statistical Mechanics and its Applications 220:1-2, pages 113-138.
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C. W. Cross & B. M. Fung. (1994) A simplified approach to molecular dynamics simulations of liquid crystals with atom–atom potentials. The Journal of Chemical Physics 101:8, pages 6839-6848.
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Hartmut Löwen. (1994) Brownian dynamics of hard spherocylinders. Physical Review E 50:2, pages 1232-1242.
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Sten Sarman. (1994) Molecular dynamics of heat flow in nematic liquid crystals. The Journal of Chemical Physics 101:1, pages 480-489.
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