… modeling, the enterprise that aims to understand how water's properties are encoded within
its molecular structure and energetics. Modeling water … Perhaps the earliest model of water …

… on gas-phase ion water clusters and ion solvation in liquid water using nonadditive many-body
potential models. To our knowledge, this is the first simulation model that has led to very …

… of our coarse-grained model and to better understand the fundamental origin of the Hofmeister
series. We also calculate the ion–water and ion–ion pair correlation functions for different …

… model with those of other continuum solvation models. Finally, we highlight applications of
the SM8 models to compute ionic solvation … free energies of neutrals and ions in water and 17 …

… alkali ions quantitatively. Here we present the energetics of ion solvation in a water droplet
… molecular dynamics simulations using polarizable water and ion models. We decompose the …

… We find that changing the water model has a negligible effect on the solvation free
energies. Symbols show the solvation free energy of the force fields from refs (2,25,and26). …

… Analysis indicates that the Born model gives the dominant contribution to the free energy of
charging a microscopic ion in water but that it is not appropriatefor the calculation of solvation …

… been developed to examine the ion solvation and hydrogen bonding in small water clusters.
These … interaction potential models were employed to describe the water−water and ion−…

… model of ion solvation free energies is the Born model, 7 which is an application of dielectric
continuum theory (DCT) which treats the ion … to create a cavity in water for the ion to occupy. …

… We conclude that the simulation model describes the experimental ion-specific dielectric
spectra on a satisfactory level, which validates both the simulation methods and the …