title: Reparametrized E3B (Explicit Three-Body) Water Model Using the TIP4P/2005 Model as a Reference.
abstract: In this study, we present the third version of a water model that explicitly includes three-body interactions. The major difference between this version and the previous two is in the two-body water model we use as a reference potential; here we use the TIP4P/2005 model (previous versions used the TIP4P water model). We alter four parameters from our previous version of the model by fitting to the diffusion coefficient of the ambient liquid, the liquid and ice densities, and the melting point. We evaluate the performance of this version by calculating many other microscopic and thermodynamic static and dynamic properties as a function of temperature and near the critical point and comparing to experiment, the TIP4P/2005 model and the previous version of our three-body model.
authors.affiliation: Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin , Madison, Wisconsin 53706, United States.
authors.forename: Craig J
authors.initials: CJ
authors.lastname: Tainter
authors.affiliation: Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin , Madison, Wisconsin 53706, United States.
authors.forename: Liang
authors.initials: L
authors.lastname: Shi
authors.affiliation: Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin , Madison, Wisconsin 53706, United States.
authors.forename: James L
authors.initials: JL
authors.lastname: Skinner