REAL

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

Steinczinger, Zsuzsanna and Pusztai, László (2013) 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. CONDENSED MATTER PHYSICS, 16 (4). ISSN 1607-324X

[img]
Preview
Text
1312.4557v1.pdf
Available under License Creative Commons Attribution.

Download (456kB) | Preview

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 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. 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.

Item Type: Article
Uncontrolled Keywords: Condensed Matter - Soft Condensed Matter;
Subjects: Q Science / természettudomány > QC Physics / fizika
SWORD Depositor: MTMT SWORD
Depositing User: MTMT SWORD
Date Deposited: 13 Aug 2024 07:32
Last Modified: 13 Aug 2024 07:32
URI: https://real.mtak.hu/id/eprint/202450

Actions (login required)

Edit Item Edit Item