Aqueous solution near charged Ag(111) surfaces: comparison between a computer simulation and experiment

Molecular dynamics computer simulations have been carried out to study the structural properties of aqueous solution near charged Ag(111) surfaces. The effect of ionic screening is accounted for by an exponetially decaying electric field. A 2-dimensional Ewald summation technique has been used for the accurate treatment of long-range forces. To see the effect of charged wall on the structure of aqueous solution more clearly, water enclosed between one charged and one uncharged Ag(111) surfaces has been considered. Distance-dependent density profiles are calculated and have been compared with experimental profiles.