Condensed Matter Physics, 2013, vol. 16, No. 4, 43604:18
DOI:10.5488/CMP.16.43604
arXiv:1312.4557
Title:
Comparison of the TIP4P2005, SWM4DP and BK3 interaction potentials of liquid water with respect to their consistency with neutron and Xray diffraction data of pure water
Author(s):

Z. Steinczinger
(Budai Nagy Antal Secondary School, H1121, Budapest, Anna utca 1315., Hungary)
,


L. Pusztai
(Institute for Solid State Physics and Optics, Wigner Research Centre for Physics, Hungarian Academy of Sciences, H1525 Budapest, P.O. Box 49., Hungary)

Following a fairly comprehensive study on popular interaction potentials of water
(Pusztai et al 2008, J. Chem. Phys., 129, 184103), here two more recent, polarizable
potential sets, SWM4DP (Lamoureux et al., Chem. Phys. Lett., 2006, 418, 245) and BK3
(Kiss et al. J. Chem. Phys., 2013, 138, 204507) are compared to the TIP4P2005 water
potential (Abascal et al., J. Chem. Phys., 2005, 123, 234505) that had appeared the most
favoravble previously. The basis of comparison was the compatibility with results of
neutron and Xray diffraction experiments on pure water, using the scheme applied by
Pusztai et al. (2008). The scheme combines the experimental total scattering structure
factors (TSSF) and partial radial distribution functions (PRDF) from molecular dynamics
simulations in a single structural model. Goodnessoffit values to the OO, OH and HH
simulated PRDFs and to the experimental neutron and Xray TSSF provided a measure that
can characterize the level of consistency between interaction potentials and diffraction
experiments. Among the sets of partial RDFs investigated here, the ones corresponding to
the SWM4DP potential parameters have proven to be the most consistent with the particular
diffraction results taken for the present study, by a hardly significant margin ahead of BK3.
Perhaps more importantly, it is shown that the three sets of potential parameters produce nearly
equivalent PRDFs that may all be made consistent with diffraction data at a very high level.
The largest differences can be detected in terms of the OO partial radial distribution function.
Key words:
neutron diffraction; partial radial distribution functions; Reverse Monte Carlo modeling
PACS:
61.20.p, 61.25.f. 61.05.fm
