Molecular dynamics studies on the Electrical Double layer at the liquid/electrode interface

Abstract

Surface thermodn. is one of the important branches of science because there are at least two immiscible phases of materials may come together in many processes. Many studies have dealt with the characterization of liq. /liq. interfaces because of their relevance in a lot of industrial applications such as oil industry, drug delivery and nanoparticle synthesis. For instance, the current search for alternative, clean and renewable energy is of crit. importance for the energy security and environmental protection of the world. One of the most promising alternatives is to convert sunlight, water and carbon dioxide to fuels such as hydrogen gas or methanol using earth abundant elements. However, the first step is a detailed understanding of microscopic structure of all species at theses interfaces (e.g. electrode/liq.) is important to optimize the relevant processes for energy conversion. In this talk, we will present investigate the effects of electrolytes on the interfacial behavior of water/electrode interfaces. We will begin with an overview of our mol. dynamics simulation details, followed by the estn. of the aq. salts solns./electrode interfacial structure and the description of d. profiles. Then we discuss the radial distribution function curves to compare the ions hydration behavior in the bulk and at interface. To get a better under-standing of dynamical behavior of the salts, the bulk diffusion coeffs. and the velocity auto correlation functions have been compared.

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