Advanced search
Publication Cover
Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 51, 1984 - Issue 2
Submit an article Journal homepage
44
Views
40
CrossRef citations to date
0
Altmetric
Original Articles

Fluids of Lennard-Jones spheres with dipoles and tetrahedral quadrupoles

A comparison between computer simulation and theoretical results

D. Levesque Laboratoire de Physique Théorique et Hautes Energies, Université de Paris-Sud, 91405, Orsay, FranceLaboratoire associé au Centre National de la Recherche Scientifique.
,
J.J. Weis Laboratoire de Physique Théorique et Hautes Energies, Université de Paris-Sud, 91405, Orsay, FranceLaboratoire associé au Centre National de la Recherche Scientifique.
&
G.N. Patey Department of Chemistry, University of British Columbia, Vancouver, British Columbia, Canada, V6T 1Y6
Pages 333-348 | Received 20 Aug 1983, Accepted 29 Aug 1983, Published online: 22 Aug 2006

Citations (40)

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

Subscribe to citation updates

Read on this site (8)

IVO NEZBEDA. (2001) Can we understand (and model) aqueous solutions without any long range electrostatic interactions?. Molecular Physics 99:19, pages 1631-1639.
Read now
IgorP. Omelyan. (1999) A New Leapfrog Integrator of Rotational Motion. The Revised Angular-Momentum Approach. Molecular Simulation 22:3, pages 213-236.
Read now
Dongqing Wei. (1995) Orientational Order in Simple Polar Liquids: Effect of the Quadrupole Moment. Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals 269:1, pages 89-98.
Read now
M.R. Stapleton, D.J. Tildesley, Z. Panagiotopoulos & N. Quirke. (1989) Phase Equilibria of Quadrupolar Fluids by Simulation in the Gibbs Ensemble. Molecular Simulation 2:3, pages 147-162.
Read now
J.M. Caillol, D. Levesque, J.J. Weis, P.G. Kusalik & G.N. Patey. (1987) A comparison between computer simulation and theoretical results for ionic solutions. Molecular Physics 62:2, pages 461-473.
Read now
G.N. Patey, D. Levesque & J.J. Weis. (1986) On the self-consistent mean field theory for polar-polarizable fluids. Molecular Physics 57:2, pages 337-349.
Read now
Martin Neumann. (1986) Computer simulation and the dielectric constant at finite wavelength. Molecular Physics 57:1, pages 97-121.
Read now
J.M. Caillol, D. Levesque, J.J. Weis, P.G. Kusalik & G.N. Patey. (1985) Computer simulation and theoretical results for a polar-polarizable fluid. Molecular Physics 55:1, pages 65-76.
Read now

Articles from other publishers (32)

Iglika M. Dimitrova, Radomir I. Slavchov, Tzanko Ivanov & Sebastian Mosbach. (2016) A spherical cavity model for quadrupolar dielectrics. The Journal of Chemical Physics 144:11.
Crossref
Liang Luo & Sabine H. L. Klapp. (2009) Fluctuations in a ferrofluid monolayer: An integral equation study. The Journal of Chemical Physics 131:3.
Crossref
I.V. Leontyev, A.V. Tovmash, M.V. Vener, I.V. Rostov & M.V. Basilevsky. (2005) Molecular simulations of outersphere reorganization energies for intramolecular electron and hole transfer in polar solvents. Chemical Physics 319:1-3, pages 4-15.
Crossref
Rosa Ramirez & Daniel Borgis. (2005) Density Functional Theory of Solvation and Its Relation to Implicit Solvent Models. The Journal of Physical Chemistry B 109:14, pages 6754-6763.
Crossref
I. V. Leontyev, M. V. Vener, I. V. Rostov, M. V. Basilevsky & M. D. Newton. (2003) Continuum level treatment of electronic polarization in the framework of molecular simulations of solvation effects. The Journal of Chemical Physics 119:15, pages 8024-8037.
Crossref
Rosa Ramirez, Ralph Gebauer, Michel Mareschal & Daniel Borgis. (2002) Density functional theory of solvation in a polar solvent: Extracting the functional from homogeneous solvent simulations. Physical Review E 66:3.
Crossref
Stine Nalum Naess, Hans Magne Adland, Arne Mikkelsen & Arnljot Elgsaeter. (2001) Brownian dynamics simulation of rigid bodies and segmented polymer chains. Use of Cartesian rotation vectors as the generalized coordinates describing angular orientations. Physica A: Statistical Mechanics and its Applications 294:3-4, pages 323-339.
Crossref
Elmar Stöckelmann & Reinhard Hentschke. (1999) Adsorption Isotherms of Water Vapor on Calcite:  A Molecular Dynamics−Monte Carlo Hybrid Simulation Using a Polarizable Water Model. Langmuir 15:15, pages 5141-5149.
Crossref
I. P. Omelyan, I. M. Mryglod & M. V. Tokarchuk. (1998) Generalized dipolar modes of a Stockmayer fluid in high-order approximations. Physical Review E 57:6, pages 6667-6676.
Crossref
Igor P. Omelyan. (1998) Numerical integration of the equations of motion for rigid polyatomics: The matrix method. Computer Physics Communications 109:2-3, pages 171-183.
Crossref
Igor P. Omelyan. (1998) On the numerical integration of motion for rigid polyatomics: The modified quaternion approach. Computers in Physics 12:1, pages 97-103.
Crossref
Igor P. Omelyan. (1997) Generalized collective mode approach in the dielectric theory of dipolar systems. Physica A: Statistical Mechanics and its Applications 247:1-4, pages 121-139.
Crossref
Igor P. Omelyan. (1997) Ewald summation technique for interaction site models of polar fluids. Computer Physics Communications 107:1-3, pages 113-122.
Crossref
Igor P. Omelyan. (1996) Temperature behavior of the frequency-dependent dielectric constant for a Stockmayer fluid. Physics Letters A 216:1-5, pages 211-216.
Crossref
Igor P Omelyan. (1995) On the calculation of temperature derivatives for the dielectric constant in computer simulations. Physics Letters A 208:3, pages 237-243.
Crossref
V. L. Kuz'min. (1995) Renormalized diagram expansions with respect to an effective parameter for charged model of water. Theoretical and Mathematical Physics 103:1, pages 424-432.
Crossref
Benito Garzón, Santiago Lago, Carlos Vega, Enrique de Miguel & Luis F. Rull. (1994) Computer simulation of vapor–liquid equilibria of linear quadrupolar fluids. Departures from the principle of corresponding states. The Journal of Chemical Physics 101:5, pages 4166-4176.
Crossref
Jiro Shimada, Hiroki Kaneko & Toshikazu Takada. (2004) Efficient calculations of coulombic interactions in biomolecular simulations with periodic boundary conditions. Journal of Computational Chemistry 14:7, pages 867-878.
Crossref
P.-O. Åstrand, A. Wallqvist, G. Karlström & P. Linse. (1991) Properties of urea–water solvation calculated from a new a b   i n i t i o polarizable intermolecular potential . The Journal of Chemical Physics 95:11, pages 8419-8429.
Crossref
Yoshitaka Enomoto, Toshiaki Kakitani, Akira Yoshimori & Yasuyo Hatano. (1991) Monte Carlo simulation study on energy-gap dependence of electron-transfer reactions in polar solution: Effect of electronic polarizability of solvent. Chemical Physics Letters 186:4-5, pages 366-371.
Crossref
Sheng-Bai Zhu, Surjit Singh & G. Wilse Robinson. (1991) A new flexible/polarizable water model. The Journal of Chemical Physics 95:4, pages 2791-2799.
Crossref
J. P. Hansen. 1991. Hydrogen-Bonded Liquids. Hydrogen-Bonded Liquids 5 24 .
S.-B. Zhu, J. Lee, J.-B Zhu & G. W. Robinson. (1990) Nonequilibrium computer simulation of a salt solution. The Journal of Chemical Physics 92:9, pages 5491-5498.
Crossref
J. -P. Hansen. (1990) Recent developments in the theory of ionic melts. Il Nuovo Cimento D 12:4-5, pages 703-717.
Crossref
P. G. Kusalik & G. N. Patey. (1990) On the molecular theory of aqueous electrolyte solutions. IV. Effects of solvent polarizability. The Journal of Chemical Physics 92:2, pages 1345-1358.
Crossref
E. Clementi, G. Corongiu, M. Aida, U. Niesar & G. Kneller. 1990. Modern Techniques in Computational Chemistry: MOTECC™-90. Modern Techniques in Computational Chemistry: MOTECC™-90 805 888 .
U. Niesar, G. Corongiu, M.-J. Huang, M. Dupuis & E. Clementi. (2009) Preliminary observations on a new water-water potential. International Journal of Quantum Chemistry 36:S23, pages 421-443.
Crossref
E. Clementi, G. Corongiu, G. C. Lie, U. Niesar & P. Procacci. 1989. Modern Techniques in Computational Chemistry: MOTECC™-89. Modern Techniques in Computational Chemistry: MOTECC™-89 363 423 .
Michiel Sprik & Michael L. Klein. (1988) A polarizable model for water using distributed charge sites. The Journal of Chemical Physics 89:12, pages 7556-7560.
Crossref
K. Binder, A. Baumgärtner, J. P. Hansen, M. H. Kalos, K. W. Kehr, D. P. Landau, D. Levesque, H. Müller-Krumbhaar, C. Rebbi, Y. Saito, K. E. Schmidt, D. Stauffer & J. J. Weis. 1987. Applications of the Monte Carlo Method in Statistical Physics. Applications of the Monte Carlo Method in Statistical Physics 299 324 .
J. M. Caillol, D. Levesque & J. J. Weis. (1986) Theoretical calculation of ionic solution properties. The Journal of Chemical Physics 85:11, pages 6645-6657.
Crossref
Gary P. Morriss & John W. Perram. (1985) The dielectric constant of dipolar discs. Physica A: Statistical Mechanics and its Applications 129:2, pages 395-407.
Crossref

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Order Reprints Request Corporate Permissions

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

Request Academic Permissions

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.

Related research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.