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.
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15 July 1983
Research Article|
July 15 1983
Comparison of simple potential functions for simulating liquid water
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JCP 90 for 90 Anniversary Collection
William L. Jorgensen;
William L. Jorgensen
Department of Chemistry, Purdue University, West Lafayette, Indiana 47907
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Jayaraman Chandrasekhar;
Jayaraman Chandrasekhar
Department of Chemistry, Purdue University, West Lafayette, Indiana 47907
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Jeffry D. Madura;
Jeffry D. Madura
Department of Chemistry, Purdue University, West Lafayette, Indiana 47907
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Roger W. Impey;
Roger W. Impey
Chemistry Division, National Research Council of Canada, Ottawa, Canada K1A OR6
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Michael L. Klein
Michael L. Klein
Chemistry Division, National Research Council of Canada, Ottawa, Canada K1A OR6
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J. Chem. Phys. 79, 926–935 (1983)
Article history
Received:
March 14 1983
Accepted:
April 05 1983
Citation
William L. Jorgensen, Jayaraman Chandrasekhar, Jeffry D. Madura, Roger W. Impey, Michael L. Klein; Comparison of simple potential functions for simulating liquid water. J. Chem. Phys. 15 July 1983; 79 (2): 926–935. https://doi.org/10.1063/1.445869
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