Monte Carlo bicanonical ensemble simulation for sodium cation hydration free energy in liquid water

Spectral properties of rhodamine 6G in smectite dispersions: Effect of the monovalent cations

“…These data are in accordance with the experiments and computational simulations described elsewhere [58,59]. The values slightly exceed the number of water molecules expected for the first coordination shell, which is in average four to five water molecules per one cation on clay mineral surface or in bulk water [60]. It would confirm the assumption that some adsorbed water molecules are not in a direct interaction with the cation, but being located in the second coordination shell.…”

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

“…The detailed description of this method can be found elsewhere [31,[36][37][38][39][40][41] and the main ideas are as follows. The Gibbs energy to bind one water molecule from vapour to an ion-water cluster in reaction (1) at temperature T and under pressure p 0 is given by…”

“…It was shown with the help of BC MC method in [35] that the liquid based Å qvist's Na + -water potential adequately describes the experimental data on attachment absolute Gibbs energy for corresponding clusters in gas-phase. As further verification of the potential functions gas-liquid phase transferability, the creation of condensed matter from ion-water clusters by subsequent attachment of water molecules has been simulated in [36].…”

Fluctuation statistical theory of nucleation in water vapors at near-critical temperatures

“…Nearly all known methods are too cost based and make it possible to calculate only the rela tive values. In this work, the calculation is performed by the method of a bicanonical statistical ensemble (BSE) [16][17][18][19][20][21][22][23][24][25][26][27]. In its initial formulation, the BSE method was intended for calculations in systems with a small number of particles, where it turned out to be most efficient.…”