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Water exchange between the first and second hydration shell around metal ions is fundamental for a large variety of processes ranging from simple chemical reactions in aqueous solutions to the structure and function of biomolecules. Phys. Phys.
Comparisons are made with experimental thermodynamic and structural data including the recent neutron diffraction results of … Soc. © The SAO/NASA Astrophysics Data System D. L. Beveridge, M. Mezei, P. K. Mehrotra, F. T. Marchese, G. Ravi‐Shanker, T. Vasu, and S. Swaminathan, in H. J. C. Berendsen, J. P. M. Postma, W. F. von Gunstaren, and J. Hermans, in L. A. Curtiss, D. J. Frurlp, and M. Blander, J. Chem.
Published Online: 31 August 1998
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.
Abstract A. H. Narten, W. E. Thiessen, and L. Blum, Science G. Palinkas, E. Kalman, and P. Kovacs, Mol.
(1983) Comparison of Simple Potential Functions for Simulating Liquid Water.
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23960 P. H. Berens, D. H. J. Mackay, G. M. White, and K. R. Wilson, J. Chem. Website © 2020 AIP Publishing LLC. It was established in 1933 when Journal of Physical Chemistry editors refused to publish theoretical works.. 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. To sign up for alerts, please log in first. The simplicity of the SPC, TIPS2, and TIP4P functions is also attractive from a computational standpoint.
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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. Citations
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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. Journal of Chemical Physics, 79, 926-935.
atm using six of the simpler intermolecular potential functions for the water dimer: Bernal-Fowler (BF), SPC, ST2, TIPS2, TIP3P, and TIP4P.
Phys.
Phys.
Comparison of simple potential functions for simulating liquid water The Journal of Chemical Physics 79, 926 (1998); 10.1063/1.445869 Dielectric constant of water as a function of separation in a slab geometry: A molecular dynamics study The Journal of Chemical Physics 142, 184703 (2015); 10.1063/1.4919698
DOI: 10.1021/ct049914s. J. R. Reimers, R. O. Watts, and M. L. Klein, Chem.
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