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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 92, 1997 - Issue 4
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Original Articles

Reaction-field and Ewald summation methods in Monte Carlo simulations of dipolar liquid crystals

Pages 723-734 | Published online: 03 Dec 2010

Keep up to date with the latest research on this topic with citation updates for this article.

Read on this site (16)

Nababrata Ghoshal, Kisor Mukhopadhyay & Soumen Kumar Roy. (2012) Importance of transverse dipoles in the stability of biaxial nematic phase: A Monte Carlo study. Liquid Crystals 39:11, pages 1381-1392.
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Stephan Korden, Nguyen Van Nhu, Jadran Vrabec, Joachim Gross & Kai Leonhard. (2012) On the Treatment of Electrostatic Interactions of Non-spherical Molecules in Equation of State Models. Soft Materials 10:1-3, pages 81-105.
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Szabolcs Varga & George Jackson. (2011) A study of steric chirality: the chiral nematic phase of a system of chiral two-site HGO molecules. Molecular Physics 109:7-10, pages 1313-1330.
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Guadalupe Jiménez-Serratos, Carlos Avendaño, Alejandro Gil-Villegas & Enrique González-Tovar. (2011) Computer simulation of charged hard spherocylinders at low temperatures. Molecular Physics 109:1, pages 27-36.
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Marianela Martín-Betancourt, José Manuel Romero-Enrique & Luis F. Rull. (2009) Finite-size scaling study of the liquid–vapour critical point of dipolar square-well fluids. Molecular Physics 107:4-6, pages 563-570.
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Carlos Avendaño & Alejandro Gil-Villegas. (2006) Monte Carlo simulations of primitive models for ionic systems using the Wolf method. Molecular Physics 104:9, pages 1475-1486.
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Roberto Berardi, Silvia Orlandi & Claudio Zannoni. (2005) Columnar and interdigitated structures from apolar discotic mesogens with radial dipoles: a Monte Carlo study. Liquid Crystals 32:11-12, pages 1427-1436.
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Roger Cracknell & Michael Golombok. (2004) Monte-Carlo Simulations of Centrifugal Gas Separation. Molecular Simulation 30:8, pages 501-506.
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Jérôme Delhommelle, Anne Boutin & AlainH. Fuchs. (1999) Molecular Simulation of Vapour-Liquid Coexistence Curves for Hydrogen Sulfide-Alkane and Carbon Dioxide-Alkane Mixtures. Molecular Simulation 22:6, pages 351-368.
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SIMONC. McGROTHER, ALEJANDRO GIL-VILLEGAS & GEORGE JACKSON. (1998) The effect of dipolar interactions on the liquid crystalline phase transitions of hard spherocylinders with central longitudinal dipoles. Molecular Physics 95:3, pages 657-673.
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DAVEC. WILLIAMSON. (1998) The ‘convex peg’ model: the long range approximation. Molecular Physics 95:2, pages 319-329.
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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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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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Articles from other publishers (42)

Ikuo Fukuda, Kei Moritsugu, Junichi Higo & Yoshifumi Fukunishi. (2023) A cutoff-based method with charge-distribution-data driven pair potentials for efficiently estimating electrostatic interactions in molecular systems. The Journal of Chemical Physics 159:23.
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Paul E. Brumby, Akie Kowaguchi, Takuma Nozawa, Kenji Yasuoka & Henricus H. Wensink. (2023) Pre-Smectic Ordering and the Unwinding Helix in Monte Carlo Simulations of Cholesteric Liquid-Crystals. The Journal of Physical Chemistry B 127:32, pages 7194-7204.
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Ikuo Fukuda & Haruki Nakamura. (2023) Non-Ewald methods for evaluating the electrostatic interactions of charge systems: similarity and difference. Biophysical Reviews 14:6, pages 1315-1340.
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José Marcos Falcón-González, Claudio Contreras-Aburto, Mayra Lara-Peña, Marco Heinen, Carlos Avendaño, Alejandro Gil-Villegas & Ramón Castañeda-Priego. (2020) Assessment of the Wolf method using the Stillinger–Lovett sum rules: From strong electrolytes to weakly charged colloidal dispersions. The Journal of Chemical Physics 153:23.
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X. Sánchez-Monroy, J. Torres-Arenas & A. Gil-Villegas. (2019) Theoretical equations of state for a charged fluid. The Journal of Chemical Physics 150:14.
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Takuma Nozawa, Paul Brumby & Kenji Yasuoka. (2018) Effect of Central Longitudinal Dipole Interactions on Chiral Liquid-Crystal Phases. International Journal of Molecular Sciences 19:9, pages 2715.
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Lara Querciagrossa, Roberto Berardi & Claudio Zannoni. (2018) Can off-centre mesogen dipoles extend the biaxial nematic range?. Soft Matter 14:12, pages 2245-2253.
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Thijs van Westen, Bernardo Oyarzún, Thijs J. H. Vlugt & Joachim Gross. (2015) An analytical equation of state for describing isotropic-nematic phase equilibria of Lennard-Jones chain fluids with variable degree of molecular flexibility. The Journal of Chemical Physics 142:24.
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P. X. Viveros-Méndez, Alejandro Gil-Villegas & S. Aranda-Espinoza. (2014) Monte Carlo computer simulation of sedimentation of charged hard spherocylinders. The Journal of Chemical Physics 141:4.
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Tushar Kanti Bose & Jayashree Saha. (2014) Ferroelectric order in liquid crystal phases of polar disk-shaped ellipsoids. Physical Review E 89:5.
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Tushar Kanti Bose & Jayashree Saha. (2013) Monte Carlo Simulations of Spontaneous Ferroelectric Order in Discotic Liquid Crystals. Physical Review Letters 110:26.
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Carlos Avendaño, Thomas Lafitte, Claire S. Adjiman, Amparo Galindo, Erich A. Müller & George Jackson. (2013) SAFT-γ Force Field for the Simulation of Molecular Fluids: 2. Coarse-Grained Models of Greenhouse Gases, Refrigerants, and Long Alkanes. The Journal of Physical Chemistry B 117:9, pages 2717-2733.
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Alireza Sadeghifar, Mitra Dadvar, Safoora Karimi & Ahmadreza F. Ghobadi. (2012) The Wolf method applied to the type I methane and carbon dioxide gas hydrates. Journal of Molecular Graphics and Modelling 38, pages 455-464.
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H H Wensink & G Jackson. (2011) Cholesteric order in systems of helical Yukawa rods. Journal of Physics: Condensed Matter 23:19, pages 194107.
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José G. Sampayo, Felipe J. Blas, Enrique de Miguel, Erich A. Müller & George Jackson. (2010) Monte Carlo Simulations of the Liquid−Vapor Interface of Lennard−Jones Diatomics for the Direct Determination of the Interfacial Tension Using the Test-Area Method. Journal of Chemical & Engineering Data 55:10, pages 4306-4314.
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S. Lamperski & R. Górniak. (2010) Inverse grand-canonical Monte Carlo investigation of the activity coefficient of polar fluids. Fluid Phase Equilibria 295:2, pages 255-263.
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H. H. Wensink & G. Jackson. (2009) Generalized van der Waals theory for the twist elastic modulus and helical pitch of cholesterics. The Journal of Chemical Physics 130:23.
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Mohammed Houssa, Luis F. Rull & Jose M. Romero-Enrique. (2009) Bilayered smectic phase polymorphism in the dipolar Gay–Berne liquid crystal model. The Journal of Chemical Physics 130:15.
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Carlos Avendaño, Alejandro Gil-Villegas & Enrique González-Tovar. (2009) A Monte Carlo simulation study of binary mixtures of charged hard spherocylinders and charged hard spheres. Chemical Physics Letters 470:1-3, pages 67-71.
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Carlos Avendaño, Alejandro Gil-Villegas & Enrique González-Tovar. (2008) Computer simulation of charged hard spherocylinders. The Journal of Chemical Physics 128:4.
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W. Józefowicz & L. Longa. (2007) Frustration in smectic layers of polar Gay-Berne systems. Physical Review E 76:1.
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S. Lago, M. Cortada, M.D. Lobato, F. Gámez, M. Basoalto, J.M. Pedrosa & S. Calero. (2007) Can models of charged rods show features of undercooled liquids?. Journal of Molecular Liquids 134:1-3, pages 136-141.
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Mario E. Cano, Alejandro Gil-Villegas, Modesto A. Sosa, Julio C. Villagómez & Oswaldo Baffa. (2006) Computer simulation of magnetic properties of human blood. Chemical Physics Letters 432:4-6, pages 548-552.
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Silvia Orlandi, Roberto Berardi, Joachim Steltzer & Claudio Zannoni. (2006) A Monte Carlo study of the mesophases formed by polar bent-shaped molecules. 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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P. Das, S. Basu, R.K. Sinha & U. Das. (2005) Dipole-induced chiral smectic-C phase in a eutectic mixture of cholesterol esters. Chemical Physics Letters 410:4-6, pages 417-422.
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Roberto Berardi, Luca Muccioli, Silvia Orlandi, Matteo Ricci & Claudio Zannoni. (2004) Mimicking electrostatic interactions with a set of effective charges: a genetic algorithm. Chemical Physics Letters 389:4-6, pages 373-378.
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Hiroo Fukunaga, Jun-ichi Takimoto & Masao Doi. (2004) Molecular dynamics simulation study on the phase behavior of the Gay–Berne model with a terminal dipole and a flexible tail. The Journal of Chemical Physics 120:16, pages 7792-7800.
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Mark Lilichenko & Dmitry V. Matyushov. (2003) Reorganization energy of intermolecular electron transfer in solvents near isotropic/nematic transition. The Journal of Chemical Physics 119:3, pages 1559-1568.
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Roberto Berardi, Silvia Orlandi & Claudio Zannoni. (2003) Molecular dipoles and tilted smectic formation: A Monte Carlo study. Physical Review E 67:4.
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D. A. Dunmur, S. Urban, A. Würflinger, L. Longa, H.-R. Trebin, G. Cholewiak, D. Bauman & E. Wolarz. 2003. Relaxation Phenomena. Relaxation Phenomena 163 255 .
Roberto Berardi, Matteo Ricci & Claudio Zannoni. (2001) Ferroelectric Nematic and Smectic Liquid Crystals from Tapered Molecules. ChemPhysChem 2:7, pages 443-447.
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M. P. Neal & A. J. Parker. (2000) Molecular dynamics study of mesophase formation using a transverse quadrupolar Gay-Berne model. Physical Review E 63:1.
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P I C Teixeira, J M Tavares & M M Telo da Gama. (2000) The effect of dipolar forces on the structure and thermodynamics of classical fluids. Journal of Physics: Condensed Matter 12:33, pages R411-R434.
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Jeroen S. van Duijneveldt, Alejandro Gil-Villegas, George Jackson & Michael P. Allen. (2000) Simulation study of the phase behavior of a primitive model for thermotropic liquid crystals: Rodlike molecules with terminal dipoles and flexible tails. The Journal of Chemical Physics 112:20, pages 9092-9104.
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ROBERTO BERARDI, SILVIA ORLANDI & CLAUDIO ZANNONI. (2012) MONTE CARLO SIMULATIONS OF ROD-LIKE GAY–BERNE MESOGENS WITH TRANSVERSE DIPOLES. International Journal of Modern Physics C 10:02n03, pages 477-484.
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MOHAMMED HOUSSA, LUIS F. RULL & SIMON C. McGROTHER. (2012) DIPOLAR GAY–BERNE LIQUID CRYSTALS: A MONTE CARLO STUDY. International Journal of Modern Physics C 10:02n03, pages 391-401.
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Dmitry V. Matyushov & Branka M. Ladanyi. (1999) A perturbation theory and simulations of the dipole solvation thermodynamics: Dipolar hard spheres. The Journal of Chemical Physics 110:2, pages 994-1009.
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J. Crain & A.V. Komolkin. 1999. Advances in Chemical Physics. Advances in Chemical Physics 39 113 .
Mohammed Houssa, Luis F. Rull & Simon C. McGrother. (1998) Effect of dipolar interactions on the phase behavior of the Gay–Berne liquid crystal model. The Journal of Chemical Physics 109:21, pages 9529-9542.
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M.P Neal & A.J Parker. (1998) Computer simulations using a longitudinal quadrupolar Gay–Berne model: effect of the quadrupole magnitude on the formation of the smectic phase. Chemical Physics Letters 294:4-5, pages 277-284.
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Alejandro Gil-Villegas, George Jackson & Simon C. McGrother. (1998) Computer simulation of dipolar liquid crystals. Journal of Molecular Liquids 76:3, pages 171-181.
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