111
Views
18
CrossRef citations to date
0
Altmetric
Original Articles

The Dielectric Constant of the TIP4P and SPC Point Charge Models for Water at Ordinary and High Temperatures

&
Pages 177-187 | Received 01 Jul 1988, Published online: 23 Sep 2006

References

  • Rowlinson , J. S. 1951 . “The lattice energy of ice and the second virial coefficient of water vapour,” . Trans. Faraday Soc. , 47 : 120
  • Ben-Naim , A. and Stillinger , F. H. 1972 . “Aspects of the Statistical-Mechanical Theory of Water,” . In Water and Aqueous Solutions: Structure, Thermodynamics and Transport Processes , Edited by: Horne , R. A. New York : Wiley-Interscience .
  • Stillinger , F. H. and Rahman , A. 1974 . “Improved simulation of liquid water by molecular dynamics,” . J. Chem. Phys. , 60 : 1545
  • Matsuoka , O. , Clementi , E. and Yoshimine , M. 1976 . “CI study of the water dimer potential surface,” . J. Chem Phys. , 64 : 1351
  • Lie , G. C. , Clementi , E. and Yoshimine , M. 1976 . “Study of the structure of molecular complexes XIII. Monte Carlo simulation of liquid water with a configuration interaction pair potential,” . J. Chem. Phys. , 64 : 2314
  • Jorgensen , W. L. and Madura , J. D. 1985 . “Temperature and size dependence for Monte Carlo simulations of TIP4P water,” . Mol Phys. , 56 : 1381
  • Berendsen , H. J. C. , Postma , J. P. M. , van Gunsteren , W. F. and Hermans , J. 1981 . “Interaction models for water in relation to protein hydration,” . In Intermolecular Forces , Edited by: Pullman , B. Dordrecht : Reidel .
  • Stockmayer , W. H. 1941 . “Second Virial Coefficient of Polar Gases,” . J. Chem Phys. , 9 : 398
  • Gray , C. G. and Gubbins , K. E. 1984 . “Theory of Molecular Fluids, Vol. 1: Fundamentals,” , 30 Oxford : Clarendon .
  • Jorgensen , W. L. , Chandrasekhar , J. , Madura , J. D. , Impey , R. W. and Klein , M. L. 1983 . “Comparison of simple potential functions for simulating liquid water,” . J. Chem. Phys. , 79 : 926
  • Goldman , S. 1981 . “A method for obtaining absolute potentials of mean force at infinite dilution for nonelectrolyte solutes from Monte Carlo simulations,” . J. Chem. Phys. , 74 : 5851
  • Jönsson , B. , Edholm , O. and Telleman , O. 1986 . “Molecular dynamics simulation of a sodium octanoate micelle in aqueous solution,” . J. Chem. Phys. , 85 : 2259
  • Watanabe , K. , Ferrario , M. and Klein , M. L. 1988 . “Molecular Dynamics Study of a Sodium Octanoate Micelle in Aqueous Solution,” . J. Phys. Chem. , 92 : 819
  • Neumann , M. 1985 . “The dielectric constant of water. Computer simulations with the MCY potential,” . J. Chem. Phys. , 82 : 5663
  • Barker , J. A. and Watts , R. O. 1973 . “Monte Carlo studies of the dielectric properties of water-like models,” . Mol. Phys. , 26 : 789
  • de Leeuw , S. W. , Perram , J. W. and Smith , E. R. 1980 . “Simulation of electrostatic systems in periodic boundary conditions. I. Lattice sums and dielectric constants,” . Proc. Roy. Soc. London Ser. A. , 373 : 27
  • Neumann , M. and Steinhauser , O. 1983 . “On the calculation of the dielectric constant using the Ewald-Kornfeld tensor,” . Chem. Phys. Lett. , 95 : 417
  • Neumann , M. , Steinhauser , O. and Pawley , G. S. 1984 . “Consistent calculation of the static and frequency-dependent dielectric constant in computer simulations,” . Mol. Phys. , 52 : 97
  • Neumann , M. 1986 . “Dielectric relaxation in water. Computer simulations with the TIP4P potential,” . J. Chem. Phys. , 85 : 1567
  • Neumann , M. 1983 . “Dipole moment fluctuation formulas in computer simulations of polar systems,” . Mol. Phys. , 50 : 841
  • Kirkwood , J. G. 1939 . “The Dielectric Polarization of Polar Liquids,” . J. Chem. Phys. , 7 : 911
  • Rao , M. , Pangali , C. and Berne , B. J. 1979 . “On the force bias Monte Carlo simulation of water: methodology, optimization and comparison with molecular dynamics,” . Mol. Phys. , 37 : 1773
  • Goldman , S. 1983 . “A simple new way to help speed up Monte Carlo convergence rates: Energy-scaled displacement Monte Carlo,” . J. Chem. Phys. , 79 : 3938 Appendix
  • Goldman , S. 1986 . “The Convergence Properties and Stochastic Characteristics Inherent in Force-Biased and in Metropolis Monte Carlo Simulations on Liquids,” . J. Comp. Phys. , 62 : 441
  • Anderson , J. , Ullo , J. J. and Yip , S. 1987 . “Molecular dynamics simulation of dielectric properties of water,” . J. Chem. Phys. , 87 : 1726
  • Pollock , E. L. and Alder , B. J. 1980 . “Static Dielectric properties of Stockmayer fluids,” . Physica , 102A : 1
  • Gray , C. G. , Sainger , Y. S. , Joslin , C. G. , Cummings , P. T. and Goldman , S. 1986 . “Computer simulation of dipolar fluids. Dependence of the dielectric constant on system size: A comparative study of Ewald sum and reaction field approaches,” . J. Chem. Phys. , 85 : 1502
  • Neumann , M. 1987 . “Dielectric Properties and the convergence of multipolar lattice sums,” . Mol. Phys. , 60 : 225
  • Cummings , P. T. personal notes on Ewald summations
  • Morriss , G. P. 1982 . “The dielectric constant of polar hard dumb-bells. Dependence on molecular shape,” . Mol. Phys. , 47 : 835
  • Caillol , J. M. , Levesque , D. , Weis , J. J. , Kusalik , P. G. and Patey , G. N. 1985 . “Computer simulation and theoretical results for a polar-polarizable fluid,” . Mol. Phys. , 55 : 65

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:

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:

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.