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Comparison of simple potential functions for simulating liquid water

J. Chem. Phys. 79, 926 (1983); doi:10.1063/1.445869

Issue Date: 15 July 1983

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William L. Jorgensen, Jayaraman Chandrasekhar, and Jeffry D. Madura
Department of Chemistry, Purdue University, West Lafayette, Indiana 47907

Roger W. Impey and Michael L. Klein
Chemistry Division, National Research Council of Canada, Ottawa, Canada K1A OR6
Classical Monte Carlo simulations have been carried out for liquid water in the NPT ensemble at 25 °C and 1 atm using six of the simpler intermolecular potential functions for the water dimer: Bernal–Fowler (BF), SPC, ST2, TIPS2, TIP3P, and TIP4P. Comparisons are made with experimental thermodynamic and structural data including the recent neutron diffraction results of Thiessen and Narten. The computed densities and potential energies are in reasonable accord with experiment except for the original BF model, which yields an 18% overestimate of the density and poor structural results. The TIPS2 and TIP4P potentials yield oxygen–oxygen partial structure functions in good agreement with the neutron diffraction results. The accord with the experimental OH and HH partial structure functions is poorer; however, the computed results for these functions are similar for all the potential functions. Consequently, the discrepancy may be due to the correction terms needed in processing the neutron data or to an effect uniformly neglected in the computations. Comparisons are also made for self-diffusion coefficients obtained from molecular dynamics simulations. Overall, the SPC, ST2, TIPS2, and TIP4P models give reasonable structural and thermodynamic descriptions of liquid water and they should be useful in simulations of aqueous solutions. The simplicity of the SPC, TIPS2, and TIP4P functions is also attractive from a computational standpoint. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 14 March 1983; accepted 5 April 1983
Permalink: http://link.aip.org/link/?JCPSA6/79/926/1
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KEYWORDS and PACS

Keywords
PACS
  • 61.20.Ja
    Structure of liquids and solids; crystallography Classical, semiclassical, and quantum theories of liquid structure Computer simulation of static and dynamic behavior
  • 61.20.Qg
    Structure of liquids and solids; crystallography Classical, semiclassical, and quantum theories of liquid structure Structure of associated liquids
  • 34.20.-b
    Atomic and molecular collision processes and interactions Interatomic and intermolecular potential and forces
  • 66.10.Cb
    Transport properties of condensed matter (nonelectronic) Diffusion and ionic conduction in liquids Diffusion and thermal diffusion
  • YEAR: 1983

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
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REFERENCES (25)
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