Molecular Dynamics Study of the Gold/Ionic Liquids Interface

The results of a systematic molecular dynamics study of the interfacial structure between the gold (100) surface and two room-temperature ionic liquids, namely, 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIm][PF6]) and 1-butyl-3-methylimadazolium bis(trifluoromethylsulfonyl)imide ([BMIm][NTf2]), are herein reported. It is found that near an uncharged Read more ›

Interfacial Excess Free Energies of Solid–Liquid Interfaces by Molecular Dynamics Simulation and Thermodynamic Integration

A method to compute the interfacial excess free energy of systems where a liquid phase is interacting with a solid phase is presented. The calculations are carried out by means of molecular dynamics simulations. The algorithm is based on a Read more ›

Molecular Dynamics Study of a Hexadecyltrimethylammonium Chloride Monolayer at the Interface between Two Immiscible Liquids

We have simulated a hexadecyltrimethylammonium (CTA) chloride monolayer adsorbed at the water/air and water/1,2-dichloroethane (DCE) interfaces. A diffusive electrical double layer was found formed by the chloride and CTA ions. It was found that the water molecules change their dipole Read more ›

Molecular Dynamics Study of the Calcium Ion Transfer across theWater/Nitrobenzene Interface

A study on the calcium ion transfer across the water/nitrobenzene interface is presented. The potential of mean force was calculated and a good agreement was found between the  experimental and the calculated free energy of transfer. This is a monotonically Read more ›