Atomistic simulation of the electrochemical double layer is an ambitious undertaking,
requiring quantum mechanical description of electrons, phase space sampling of liquid …

We review progress in the development and application of molecular simulation
methodology to predict the thermodynamic properties of aqueous electrolytes, focussing on …

We present a study of homogeneous crystal nucleation from metastable fluids via the
seeding technique for four different systems: mW water, Tosi-Fumi NaCl, Lennard-Jones …

The solubility of NaCl in water is evaluated by using three force field models: Joung–
Cheatham for NaCl dissolved in two different water models (SPC/E and TIP4P/2005) and …

Ionic liquids (ILs) are salts with an extremely low melting point. Substantial efforts have been
made to address their low melting point from the enthalpic standpoint (ie interionic …

In this paper, the solubility of NaCl in water is evaluated by using computer simulations for
three different force fields. The condition of chemical equilibrium (ie, equal chemical …

Despite considerable efforts over more than two decades, our knowledge of the interactions
in electrolyte solutions is not yet satisfactory. Not even one of the most simple and important …

Direct coexistence molecular dynamics simulations of NaCl solutions and Lennard-Jones
binary mixtures were performed to explore the origin of reported discrepancies between …

The phenomenon of solidification of a substance from its liquid phase is of the greatest
practical and theoretical importance, and atomistic simulations can provide precious …

In this work, we calculate the crystal-fluid interfacial free energy, γ cf, for the Tosi-Fumi model
of NaCl using three different simulation techniques: seeding, umbrella sampling, and mold …