Nucleation of Water and Methanol Droplets on Cations and Anions: The Sign Preference

Ion-induced nucleation in polar one-component fluids

“…(2.18) including v is . Note that n(r) tends to zero rapidly at small r. Similar density profiles were calculated in the previous studies 6,8,9 . On the other hand, if we minimize ∆Ω in Eq.…”

Ion–water cluster free energy computer simulation using some of most popular ion–water and water–water pair interaction models

“…Since that time a lot of theoretical and computational studies attempting to reproduce these experimental data and the results of later mass-spectroscopy ion-water cluster investigations have been carried out [15][16][17][18][19][20]. This notwithstanding, there are a few studies in which fitting ion-water potential parameters to observed thermodynamic data for ion-water clusters has been performed.…”

“…These studies are usually performed by means of either thermodynamic integration [24,25] or free energy perturbation method (FEP) [26]. One can find several works considering the absolute free energies of ion solvation in bulk systems [10,11,24,26,27] or clusters [19], but almost all of them have used simple effective pair interaction potentials. In recent study the AMOEBA potentials taking into account the polarizability of ions and solvent molecules have been applied to reproduce the ion solvation free energy in bulk system [11].…”

Monte Carlo simulation of vapor–liquid binodal of water

“…Recently we used the TIP4P, SPC/E 4 and Dang-Chang potentials to study ion-induced droplet formation. 5 The supersaturation was not evaluated due to the lack of vapor-liquid coexistence density for the Dang-Chang model. In this note, we report Gibbs ensemble Monte Carlo ͑GEMC͒ simulation 6,7 of vapor-liquid coexistence densities ͑the binodal curves͒ for the TIP5P and Dang-Chang models of water.…”