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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 64, 1988 - Issue 3
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Original Articles

A six-site anisotropic atom-atom potential model for the condensed phases of benzene

S. Yashonath Department of Physical Chemistry, Lensfield Road, Cambridge, CB2 1EP, England
,
S.L. Price University Chemical Laboratory, Lensfield Road, Cambridge, CB2 1EW, England
&
I.R. McDonald Department of Physical Chemistry, Lensfield Road, Cambridge, CB2 1EP, England
Pages 361-376 | Received 30 Oct 1987, Accepted 07 Dec 1987, Published online: 22 Aug 2006

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Srinivasa Rao Varanasi & S. Yashonath. (2015) Structure and dynamics of cumene and 1,2,4-trimethylbenzene mixture in NaY zeolite: a molecular dynamics simulation study. Molecular Simulation 41:5-6, pages 423-431.
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SarahL. Price. (1996) Anisotropic atom-atom potentials. Philosophical Magazine B 73:1, pages 95-106.
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MichaelG. B. Drew, Vitor Felix, Vickie McKee, Grace Morgan & Jane Nelson. (1995) The importance of interactions between methyl groups and aromatic rings in homo and hetero-cyclophane structures. A molecular mechanics and X-ray crystallographic investigation. Supramolecular Chemistry 5:4, pages 281-287.
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K. Yokoi. (1995) Empirical atom-atom potential for a naphthalene crystal and transferability to other polyacene crystals. Molecular Physics 85:3, pages 449-462.
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Aparna Chakrabarti, S. Yashonath & C.N.R. Rao. (1995) A Monte Carlo study of the condensed phases of biphenyl. Molecular Physics 84:1, pages 49-68.
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C.J. Craven, P.D. Hatton & G.S. Pawley. (1993) Molecular dynamics study of reorientational motion in solid benzene. Molecular Physics 79:6, pages 1227-1238.
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GaryM. Sowers & StanleyI. Sandler. (1992) Simulation results and corresponding states correlation for pure rigid molecular fluids. Molecular Physics 77:2, pages 351-379.
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András Baranyai & T.R. Welberry. (1992) Molecular dynamics simulation study of solid polyphenyls: Structures determined by the interplay between intra- and intermolecular forces. Molecular Physics 75:4, pages 867-879.
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RichardL. Rowley & JamesF. Ely. (1992) Non-equilibrium molecular dynamics simulations of structured molecules. Molecular Physics 75:3, pages 713-730.
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P.M. Rodger, A.J. Stone & D.J. Tildesley. (1992) Anisotropic Site-Site Potentials in Molecular Dynamics. Molecular Simulation 8:3-5, pages 145-164.
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András Baranyai & T.R. Welberry. (1991) Molecular dynamics simulation of solid biphenyl. Molecular Physics 73:6, pages 1317-1334.
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András Baranyai & DenisJ. Evans. (1990) New algorithm for constrained molecular-dynamics simulation of liquid benzene and naphthalene. Molecular Physics 70:1, pages 53-63.
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T.F. Sun, J.A. Schouten, C.A. Ten Seldam & S.N. Biswas. (1990) Perturbation calculation of thermodynamic properties of liquid benzene using the six centre Lennard-Jones potential. Molecular Physics 69:4, pages 615-623.
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Articles from other publishers (43)

Yu. D. Fomin. (2013) Molecular dynamics simulation of benzene in graphite and amorphous carbon slit pores. Journal of Computational Chemistry 34:30, pages 2615-2624.
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Hiroto Tachikawa. (2012) Direct ab initio molecular dynamics (MD) study of the ionization on a benzene dimer. RSC Advances 2:17, pages 6897.
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Srinivasa Rao Varanasi, Prakash Kumar, Vijayalakshmi Ravi Puranik, Arun Umarji & S. Yashonath. (2009) Structure, energetics and diffusion properties of isomers of trimethyl benzene in β zeolite: Uptake and Monte Carlo simulation study. Microporous and Mesoporous Materials 125:1-2, pages 135-142.
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P. M. Zorkii, L. V. Lanshina & T. V. Bogdan. (2008) Computer simulation and diffraction studies of the structure of liquid benzene. Journal of Structural Chemistry 49:3, pages 524-547.
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Raffaele Guido Della Valle, Elisabetta Venuti, Aldo Brillante & Alberto Girlando. (2008) Do Computed Crystal Structures of Nonpolar Molecules Depend on the Electrostatic Interactions? The Case of Tetracene. The Journal of Physical Chemistry A 112:5, pages 1085-1089.
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T. V. Bogdan. (2006) Atom-atomic potentials and the correlation distribution functions for modeling liquid benzene by the molecular dynamics methods. Russian Journal of Physical Chemistry 80:S1, pages S14-S20.
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N. Arul Murugan, R. S. Rao, S. Yashonath, S. Ramasesha & B. K. Godwal. (2005) High-Pressure Study of Adamantane:  Variable Shape Simulations up to 26 GPa. The Journal of Physical Chemistry B 109:36, pages 17296-17303.
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M. Dolores Elola & Branka M. Ladanyi. (2005) Investigation of benzene-hexafluorobenzene dynamics in liquid binary mixtures. The Journal of Chemical Physics 122:22.
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N. Arul Murugan & S. Yashonath. (2005) Effect of Pressure on Pedal Motion in Stilbene Molecular Crystals and Its Dependence on the Crystallographic Site. The Journal of Physical Chemistry B 109:24, pages 12107-12114.
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M. Rapacioli, F. Calvo, F. Spiegelman, C. Joblin & D. J. Wales. (2005) Stacked Clusters of Polycyclic Aromatic Hydrocarbon Molecules. The Journal of Physical Chemistry A 109:11, pages 2487-2497.
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Xin S. Zhao, Bin Chen, Sami Karaborni & J. Ilja Siepmann. (2005) Vapor−Liquid and Vapor−Solid Phase Equilibria for United-Atom Benzene Models near Their Triple Points:  The Importance of Quadrupolar Interactions. The Journal of Physical Chemistry B 109:11, pages 5368-5374.
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N. Arul Murugan & S. Yashonath. (2005) Pressure-Induced Ordering in Adamantane: A Monte Carlo Simulation Study. The Journal of Physical Chemistry B 109:5, pages 2014-2020.
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N. Arul Murugan & S. Yashonath. (2004) Structure, Energetics, and Dynamics of Pedal-Like Motion in Stilbene from Molecular Simulation and ab Initio Calculations. The Journal of Physical Chemistry B 108:45, pages 17403-17411.
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H. Rydberg, N. Jacobson, P. Hyldgaard, S.I. Simak, B.I. Lundqvist & D.C. Langreth. (2003) Hard numbers on soft matter. Surface Science 532-535, pages 606-610.
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Branka M. Ladanyi & Baw-Ching Perng. (2002) Solvation Dynamics in Dipolar−Quadrupolar Mixtures:  A Computer Simulation Study of Dipole Creation in Mixtures of Acetonitrile and Benzene. The Journal of Physical Chemistry A 106:30, pages 6922-6934.
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Mayumi Kamishima, Masaaki Kojima & Yuzo Yoshikawa. (2001) Calculation of stacking geometries by a modified MM2 method. Journal of Computational Chemistry 22:8, pages 835-845.
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J. W. Schroer & P. A. Monson. (2001) Phase equilibrium in a quadrupolar hard sphere interaction site model of benzene. The Journal of Chemical Physics 114:9, pages 4124-4130.
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A. V. Anil Kumar, S. Yashonath & S. L. Chaplot. (2000) A study of the condensed phases and solid–solid phase transition in toluene: A Monte Carlo investigation. The Journal of Chemical Physics 113:18, pages 8070-8079.
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Ola Engkvist, Per-Olof Åstrand & Gunnar Karlström. (2000) Accurate Intermolecular Potentials Obtained from Molecular Wave Functions:  Bridging the Gap between Quantum Chemistry and Molecular Simulations. Chemical Reviews 100:11, pages 4087-4108.
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J. W. Schroer & P. A. Monson. (2000) Phase behavior of a hard sphere interaction site model of benzene. The Journal of Chemical Physics 112:20, pages 8950-8957.
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Michalis Chalaris & Jannis Samios. (2000) Systematic molecular dynamics studies of liquid N,N-dimethylformamide using optimized rigid force fields: Investigation of the thermodynamic, structural, transport and dynamic properties. The Journal of Chemical Physics 112:19, pages 8581-8594.
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Sarah L. Price. 2000. Reviews in Computational Chemistry. Reviews in Computational Chemistry 225 289 .
A. A. Khare & G. C. Rutledge. (1999) Chemical potential of model benzene fluids using expanded ensemble Monte Carlo simulations. The Journal of Chemical Physics 110:6, pages 3063-3069.
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V. Enkelmann. 1998. Electronic Materials: The Oligomer Approach. Electronic Materials: The Oligomer Approach 295 344 .
M. Isabel Cabaço, Yann Danten, Marcel Besnard, Yves Guissani & Bertrand Guillot. (1997) Neutron Diffraction and Molecular Dynamics Study of Liquid Benzene and Its Fluorinated Derivatives as a Function of Temperature. The Journal of Physical Chemistry B 101:35, pages 6977-6987.
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Evert Jan Meijer & Michiel Sprik. (1996) A density-functional study of the intermolecular interactions of benzene. The Journal of Chemical Physics 105:19, pages 8684-8689.
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Grant D. Smith & Richard L. Jaffe. (1996) Comparative Study of Force Fields for Benzene. The Journal of Physical Chemistry 100:23, pages 9624-9630.
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Egbert Lenderink, Koos Duppen, Frank P. X. Everdij, Janez Mavri, Renato Torre & Douwe A. Wiersma. (1996) Photodissociation Dynamics of the Iodine−Arene Charge-Transfer Complex. The Journal of Physical Chemistry 100:19, pages 7822-7831.
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Raffaele Guido Della Valle, Elisabetta Venuti & Aldo Brillante. (1996) Quasi harmonic lattice dynamics: the phase diagram of benzene. Chemical Physics 202:2-3, pages 231-241.
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D. J. Willock, S. L. Price, M. Leslie & C. R. A. Catlow. (2004) The relaxation of molecular crystal structures using a distributed multipole electrostatic model. Journal of Computational Chemistry 16:5, pages 628-647.
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P.-O. Åstrand, P. Linse & G. Karlström. (1995) Molecular dynamics study of water adopting a potential function with explicit atomic dipole moments and anisotropic polarizabilities. Chemical Physics 191:1-3, pages 195-202.
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Thomas D. Sewell. (2011) Monte Carlo Simulations of Crystalline TATB. MRS Proceedings 418.
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P. W.-C. Kung, J. T. Books, C. M. Freeman, S. M. Levine, B. Vessali, J. M. Newsam & M. L. Klein. (2011) Melting of Aromatic Compounds: Molecular Dynamics Simulations. MRS Proceedings 408.
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Tetsuo Tominaga & Sidney Yip. (1994) Molecular dynamics study of pressure in molecular systems. The Journal of Chemical Physics 100:5, pages 3747-3756.
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G. Del Mistro & A. J. Stace. (1993) A molecular dynamics simulation of small benzene clusters. The Journal of Chemical Physics 98:5, pages 3905-3913.
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Y. Danten, B. Guillot & Y. Guissani. (1992) Investigation of charge-transfer complexes by computer simulation. I. Iodine in benzene solution. The Journal of Chemical Physics 96:5, pages 3782-3794.
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Dominique Levesque & Jean Jacques Weis. 1995. The Monte Carlo Method in Condensed Matter Physics. The Monte Carlo Method in Condensed Matter Physics 121 204 .
S. Yashonath & C.N.R. Rao. (1991) Structure and dynamics of polar liquids: A molecular dynamics investigation of N,N-dimethyl formamide. Chemical Physics 155:3, pages 351-356.
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S. L. Price. 1991. Computer Simulation in Materials Science. Computer Simulation in Materials Science 183 208 .
G. Del Mistro & A.J. Stace. (1990) Solid-like and liquid-like behaviour in small benzene clusters. A molecular dynamics simulation of (C6H6)4. Chemical Physics Letters 171:4, pages 381-384.
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Jeremy Baum, Leonor Cruzeiro-Hansson & John Finney. (1990) Electron-Benzene and Benzene-Benzene Potentials for Simulation of an Excess Electron in Liquid Benzene. Physica Scripta T33, pages 71-76.
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Sarah L. Price. 1989. Computer Modelling of Fluids Polymers and Solids. Computer Modelling of Fluids Polymers and Solids 29 54 .
David J. Wales, Angus I. Kirkland & David A. Jefferson. (1989) Structure and growth of colloidal metal particles. The Journal of Chemical Physics 91:1, pages 603-611.
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