Room temperature ionic liquids (RTILs) are molten salts with many desirable properties such as relatively low viscosity, low vapor pressure, high thermal conductivity, to name a few. These systems have been used in a wide range of applications, one of them the design of electrochemical devices (e.g., solar and fuel cells, batteries). Particularly RTILs are promising candidates to act as electrolytes in electrical double-layer capacitors (supercapacitors). Since many phenomena occur at interfaces, the study of interfacial properties of ionic liquids (ILs) is essential. Experimentally, the understanding of electrode/ILs interfaces is still difficult due to the IL purity, the reference electrode stability, the electrode material, among other possible issues. Molecular dynamic (MD) simulations can be a valuable tool to understand interfacial processes, since they are able to describe the distribution of ions and their structural behavior near an interface. Previously we described a method to fit the non-bonded terms (electrostatic, polarization and van der Waals terms) for the multipolar/polarizable AMOEBA potential for 1-ethyl-3-methylimidazolium ethyl sulfate ([EMIm][EtSO<sub>4</sub>]) ionic liquids. This work will discuss the use of density-based decomposition analysis (DEDA) as the QM EDA method for the fitting of 1-eth-3me-imidazolium ethylsulfate ([EMIm][EtSO<sub>4</sub>]) and Gold surfaces and their application to investigate Au/IL interfacial properties.

Electrochemical study for the gold/ionic liquid interface using multipolar/polarizable force fields

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.