A schematic representation of an imperfect metal with mirror charges. Credit: University of Stuttgart.
Liquids containing ion or polar molecule are used in many green technologies. Liquids that are brought to an interface such as an electrode exhibit unexpected behavior that goes beyond what is known. The properties of the employed material have been shown to have a strong influence on the behavior of fluids.
Physicists at the University of Stuttgart, Université Grenoble Alpes and Sorbonne Université Paris have developed a novel computer simulation strategy that allows the electrostatic interactions within any material to be taken into account while being sufficiently efficient to study the properties of fluids. The new method has made it possible for the first time to study the ionic liquid's transition from liquid to solid at the nanoscale. This breakthrough approach provides a new theoretical framework for predicting the unusual behavior of charged liquids, especially in contact with metallic structures, and has direct applications in the fields of energy storage and environment.
The behavior of ionic or dipolar liquids near surfaces remains puzzling despite their key role in physics, chemistry and biology. The complexity of the interactions is one of the greatest challenges in the theoretical description of such systems. An inverse counter-charge is created by an ion in a perfect metal. There are no free moving electrons in a perfect insulator. Any material that isn't ideal has properties that are similar to those of the two previously mentioned asymptotes. The metallic nature of the material is expected to affect the properties of the adjacent fluid. Since they assume either perfectly metallic or perfectly insulated materials, established theoretical approaches reach their limits here. There is a gap in the description when it comes to explaining the observed surface properties of real materials in which the mirror charges are smeared out.
A new method for simulation of liquid to surface and electron distribution in metallic material has been presented in a recent paper.
The method that mimics the effects of shielding caused by any material between the two extremes has been developed. This approach describes the Coulombic interactions in the metallic material by a "virtual" fluid composed of light and fast charged particles. The reorganization in the presence of the fluid creates electrostatic shielding. This strategy is easy to implement in a simulation environment. This approach allows the calculation of the behavior of realistic systems used in energy storage applications.
The University of Stuttgart's SimTech cluster of excellence is being used by Alexander Schlaich to improve the efficiency of the next generation of supercapacitors, which can store enormous power density. The focus of his contribution to the Stuttgart Collaborative Research Center 1313 is the study of the porous media's wet behavior and its relation to precipitation and evaporation. The methodology developed is relevant for a wide range of systems.
Alexander and his colleagues used a virtual Thomas–Fermi fluid for predicting phase transitions of ionic liquids at metal surfaces. The DOI is 10.1038/s41563-021-0.
Nature Materials Journal information.
The description of interfacial effects in metallic materials was described using virtual fluid.
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