Studies on clustering characteristics in aqueous solutions have increased considerably in
the past decades. Accurate knowledge of the clustering behavior of molecules or ions is the …

Realistic all-atom simulation of biological systems requires accurate modeling of both the
biomolecules and their ionic environment. Recently, ion nucleation phenomena leading to …

Aqueous solutions of 1: 1 strong electrolytes are considered to be the prototype for complete
ionic dissociation. Nonetheless, clustering of strong 1: 1 electrolytes has been widely …

We study with the method of molecular dynamics simulation the structural properties of
aqueous solutions of NaCl, KCl and KF salts at ambient conditions and upon supercooling …

Molecular dynamics simulations in slab geometry and surface tension measurements were
performed for aqueous solutions of magnesium acetate and magnesium nitrate at various …

A coarse-grained model of NaCl in water is presented where the ions are modeled without
charge to avoid computationally challenging electrostatics. A monatomic model of water [V …

A new algorithm relying on finite integration is presented that solves the equations of
continuum electrostatics for truncated (and possibly reaction-field corrected) solute–solvent …

The behavior of electrolytes in molecular dynamics simulations of zwitterionic phospholipid
bilayers is very sensitive to the force field parameters used. Here, several 200 ns molecular …

Published data on structural characteristics of hydration of K+, Rb+, and Cs+ ions in
aqueous solutions of their salts under standard conditions, including authors' X-ray …

Molecular dynamics simulations are performed to study the influence of surface and fluid
impurities on water–carbon interactions. In order to quantify these interactions we consider …