Comparison of simple potential functions for simulating liquid water

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, SPC, ST2, TIPS2, TIP3P, and TIP4P

William L. Jorgensen; Jayaraman Chandrasekhar; Jeffry D. Madura; Roger W. Impey; Michael L. Klein

2003

Scholarcy highlights

  • 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, SPC, ST2, TIPS2, TIP3P, and TIP4P
  • The accord with the experimental OH and HH partial structure functions is poorer; the computed results for these functions are similar for all the potential functions
  • 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
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