Improved general-purpose five-point model for water: TIP5P/2018
arXiv:1810.08271 · doi:10.1063/1.5070137
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 (SQE) 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.
References in corpus (8)
- Dynamical Fluctuating Charge Force Fields: Application to Liquid Water
- Accounting for electronic polarization in nonpolarizable force fields
- Polarizable Mean-Field Model of Water for Biological Simulations with Amber and Charmm force fields
- Three-dimensional "Mercedes-Benz" model for water
- Electronic Excitations in Complex Molecular Environments: Many-Body Green's Functions Theory in VOTCA-XTP
- Redox reactions with empirical potentials: Atomistic battery discharge simulations
- Towards time-dependent, non-equilibrium charge-transfer force fields: Contact electrification and history-dependent dissociation limits
- Non-conformal coarse-grained potentials for water