Dr. Iuliia Voroshylova from the University of Porto came to visit us in March for a short term scientific mission. Thank you for the cooperation and work done here.
Abstract
In this STSM visit molecular dynamic simulations of mixtures of two ionic liquids (ILs) – [EMIM][NTf2] and [EMIM][FEP] – were performed in a wide concentration range near neutral and charged Au(111) and Hg(111) surfaces. The focus of this study was on the electrochemical properties of an ionic liquid mixture at an electrified interface that results from the restructuring of the electrical double layer induced by the applied potential and by the variation of the ionic liquid composition. For this study, the new method of representing of electrodes was developed. This method involves a positioning of an additional layer, composed of tiny charged spheres, in front of the electrode. This allows an effective account of surface charge. The steric effects and the inter-ion interactions in the electrical double layer next to the charged and neutral gold and mercury interfaces were accessed. The main mechanisms of ionic interaction in these mixtures related to the layered structure of the IL at the electrolyte–electrode interface that imposes potential energy barriers for the ions moving the direction normal to the electrode surface was studied.
