Improved general-purpose five-point model for water: TIP5P/2018

Yuriy Khalak, Bjorn Baumeier, Mikko Karttunen

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Abstract

A new five point potential for liquid water, TIP5P/2018, is presented along with the techniques used to derive its charges from ab initio per-molecule electrostatic potentials in the liquid phase using the split charge equilibration of Nistor et al. [J. Chem. Phys. 125, 094108 (2006)]. By taking the density and diffusion dependence on temperature as target properties, significant improvements to the behavior of isothermal compressibility were achieved along with improvements to other thermodynamic and rotational properties. While exhibiting a dipole moment close to ab initio values, TIP5P/2018 suffers from a too small quadrupole moment due to the charge assignment procedure and results in an overestimation of the dielectric constant.
Original languageEnglish
Article number224507
Number of pages10
JournalJournal of Chemical Physics
Volume149
Issue number22
DOIs
Publication statusPublished - 14 Dec 2018

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