Molecular simulation of the electrochemical double layer

Direct computer simulations of the electrochemical double layer between an aqueous electrolyte solution and a metal surface have recently become possible, although currently only at high electrolyte concentrations. In the present study molecular dynamics simulations of the structure of a 2.2 molal aqueous NaCl solution in the vicinity of an idealized metal surface are reported. Uncharged as well as positively and negatively charged metal surfaces are investigated. (C) 1999 Elsevier Science Ltd. All rights reserved.