Zh. Duan et al., MOLECULAR-DYNAMICS SIMULATION OF WATER PROPERTIES USING RWK2 POTENTIAL - FROM CLUSTERS TO BULK WATER, Geochimica et cosmochimica acta, 59(16), 1995, pp. 3273-3283
The accuracy of the two-body potential of Reimers et al. (RWK2, 1982)
for water was evaluated by molecular dynamics simulation. As a test of
this potential's ability to describe microscopic properties, the pred
icted structure, binding energy, and vibrational frequencies of cluste
rs of various sizes are shown to agree remarkably well with available
measurements and results calculated from first principle methods. The
reliability of the potential was further tested via molecular dynamics
simulation of the properties of bulk water for a range of intensive p
arameters of geochemical interest. The simulated PVT properties, liqui
d structure, self-diffusion coefficients, vaporization enthalpy, and p
ower spectra all agree within a few percent with experimental data. Co
mpared to the more frequently used TIP4P potential, the RWK2 potential
is more accurate in the prediction of second virial coefficients and
vibrational spectra, but not less accurate in other properties studied
here.