Computer Modeling • Page 4 of 4 • Daniel J.V.A. dos Santos and coworkers

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 ›

Feb 01, 2003

Daniel J.V.A. dos Santos

Interfaces

2-dichloroethane, CTA, DCE, Hexadecyltrimethylammonium Chloride, Immiscible Liquids, Interface, Langmuir, liquid/liquid, Molecular dynamics, Monolayer, water/air, Water/DCE

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 ›

Nov 13, 2002

Daniel J.V.A. dos Santos

Interfaces

Calcium, Interface, Ion Transfer, liquid/liquid, Molecular dynamics, Water/Nitrobenzene

Application of the hypervolume Monte Carlo methods to a molten ionic system

The Hyper Volume Monte Carlo Method (HVMC) proposed by Fernandes and Ramalho initially developed for the NVE ensemble, has recently been extended to the NpH ensemble. The methods have been applied to simple molecular and magnetic systems. The purpose of… Read more ›

Apr 23, 1999

Daniel J.V.A. dos Santos

Methodology

Born–Mayer–Huggins, HVMC, Hypervolume Monte Carlo, KCl, molten ionic system, NPH, NVE