Aristotle noted that one could separate water from a solution by means of evaporation. Some
two millennia later, Fourcroy in 1800 focused attention on the interaction of a solute with its …

During the last 20 years the solvation of ions in water and alcohols has been extensively
studied by computer simulation1–10 and Ornstein–Zernike approaches. 11–15 In contrast …

The potential of mean force of two rigid guanidinium ions constrained to remain parallel is
investigated in liquid water by means of free energy perturbation (FEP) molecular dynamics …

Ion pairing can have profound effects upon the ionic strength of electrolyte solutions but is
poorly understood in solutions containing more than one solvent. Herein a combined density …

MD simulations have been performed for NaCl, NaI, and fictitious solutions of discharged
counterparts of Na+ and Cl-ions to investigate an effect of the charge density of a solute on …

Specific ion interactions between alkali cations (ie, Li+, Na+, and K+) and an acetate anion
in aqueous solution were studied using molecular dynamics simulation techniques and …

Molecular dynamics simulations are carried out to examine the solvation properties and the
ion-solvation shell exchange process of the K+ ion in liquid water, chloroform, and carbon …

Organic species are easily adsorbed onto metal electrodes, due to the high surface energy.
This principle is widely employed in electrodeposition to obtain grains with a given shape …

Intercalation into DNA is the interaction mode of some anthracycline antibiotics. Recently,
the molecular mechanism of this process was explored using the static free energy …

The structural, thermodynamic, and dynamical properties of the alkali-metal cations and the
halide anions in liquid chloroform are investigated using molecular dynamics simulation …