Bulk and interfacial liquid-liquid and liquid-solid systems for extraction and energy devices
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Sustainable processes to counteract environmental problems request the development of neoteric solvents for extraction and recycling processes as well as energy devices like batteries, super capacitors and solar cells. For this purpose it is mandatory to fully understand the complex interactions at liquid-liquid and liquid-solid interfaces. In that regard – if modeled properly – molecular simulations can provide deeper insight and thus help to develop novel solvents and strategies for more sustainable applications and technologies.
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Paper examples:
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Understanding the Complex Surface Interplay for Extraction (216)
Liquid-liquid extraction is a widely used technique for the recovery of metals, involving two immiscible phases. Solvometallurgy is an innovative concept that employs non-aqueous solvents as the polar phase. Optimization of solvometallurgical extraction requires the thorough investigation and understanding of the mechanisms of extraction on a molecular level. Here, by means of molecular dynamics simulations, we investigate the effects of the extractant tri-n-butyl phosphate and the LiCl salt on the interface of methanol and n-dodecane. We demonstrate that it is possible to tune phase separation and mutual miscibility of the polar and apolar phase through extractant and salt concentration and report structural details of the interface on a molecular level.
Keywords: Liquid-liquid interface, molecular dynamics, phase separation -
Water in protic ionic liquids (210)
Already very small amounts of water in an ionic liquid electrolyte have dramatic effects on the viscosity, conductivity, density, cation–anion interplay, and electrochemical stability of the electrolyte. This impact on the properties also affects the usability for electrochemical double‐layer capacitors or other electronic devises. It is shown, that the presence of water improves the transport properties, with a beneficial effect on the capacitance retention of the devices. At the same time, water reduces the operative voltage and has a strong impact on the inactive components of these systems.
Keywords: Electrolytes, solvent-in-salt, protic ionic liquids
