Comparison of the TIP4P-2005, SWM4-DP and BK3 interaction potentials of liquid water with respect to their consistency with neutron and X-ray diffraction data of pure water

Abstract

Following a fairly comprehensive study on popular interaction potentials of water (Pusztai et al., J. Chem. Phys., 2008, 129, 184103), here two more recent polarizable potential sets, SWM4-DP (Lamoureux et al., Chem. Phys. Lett., 2006, 418, 245) and BK3 (Kiss et al., J. Chem. Phys., 2013, 138, 204507) are compared to the TIP4P-2005 water potential (Abascal et al., J. Chem. Phys., 2005, 123, 234505) that had previously appeared to be most favoravble. The basis of comparison was the compatibility with the results of neutron and X-ray diffraction experiments on pure water, using the scheme applied by . 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. Goodness-of-fit values to the O-O, O-H and H-H simulated PRDF-s and to the experimental neutron and X-ray TSSF provided a measure that can characterize the level of consistency between interaction potentials and diffraction experiments. Among the sets of partial RDF-s investigated here, the ones corresponding to the SWM4-DP 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 PRDF-s that may all be made consistent with diffraction data at a very high level. The largest differences can be detected in terms of the O-O partial radial distribution function.

Investigation of the Structure of Ethanol–Water Mixtures by Molecular Dynamics Simulation I: Analyses Concerning the Hydrogen-Bonded Pairs

“…In this subsection, some particulars of the total and partial structure factors and PRDF-s are given briefly. It may be in order to note in advance that concerning the structure of pure water at ambient conditions, the SWM4-DP and TIP4P-2005 potentials have proved to be significantly more consistent with neutron 39 and X-ray 40 diffraction experiments than the SPC/E one.…”

Microscopic structure of methanol–water mixtures: Synchrotron X-ray diffraction experiments and molecular dynamics simulations over the entire composition range

“…It is already known, see rather comprehensive discussion in Ref. [27,30] and documented here again, that for pure water both the SPC/E and TIP4P/Ew models provide appropriate descriptions of the X-ray diffraction data. The match between simulation and experiment may be called quantitative for the latter, the TIP4P/Ew, model that reproduces even the first maximum of the TSF, S(Q), within errors, Fig.…”

The structure of liquid water beyond the first hydration shell

“…11 This particular model for water was chosen since it is known to be the best available to describe the structural properties of liquid water when compared with many other water models. [24][25][26] It is also the best model to reproduce many other experimental quantities 23 under ambient conditions such as density, isothermal compressibility, thermal expansion coefficient, heat capacity at constant pressure, heat of vaporization, static dielectric constant, selfdiffusion coefficient and the melting temperature.…”