The conductor-like screening model for realistic solvation (COSMO-RS) method has been established as a novel way to predict thermophysical data for liquid systems and has become a frequently used alternative to force field-based molecular simulation methods on one side and group contribution methods on the other. Through its unique combination of a quantum chemical treatment of solutes and solvents with an efficient statistical thermodynamics procedure for the molecular surface interactions, it enables the efficient calculation of many properties that other methods can barely predict. This review presents a short delineation of the theory, the application potential and limitations of COSMO-RS, and its most important application areas.

In this work the suitability of selected commercially available hyperbranched polymers and ionic liquids as entrainers for the extractive distillation and as extraction solvents for the liquid–liquid extraction is investigated. Based on thermodynamic studies on the influence of hyperbranched polymers and ionic liquids on the vapor–liquid and liquid–liquid equilibrium of the azeotropic ethanol–water and THF–water systems, process simulations are carried out, which allow evaluating the potential of hyperbranched polymers and ionic liquids as selective components for the mentioned applications in terms of feasibility and energetic efficiency. Both hyperbranched polymers and ionic liquids break a variety of azeotropic systems. Since their selectivity, capacity, viscosity, and thermal stability can be customized, they appear superior to many conventional entrainers and extraction solvents. For the ethanol–water separation, the nonvolatile substances hyperbranched polyglycerol and [EMIM]+[BF4]− show a remarkable entrainer performance and therefore enable extractive distillation processes, which require less energy than the conventional process using 1,2‐ethanediol as an entrainer. Evaluation of a new THF–water separation process indicates the competitiveness of the suggested process and a considerable potential of using hyperbranched polymers as extraction solvents. © 2004 American Institute of Chemical Engineers AIChE J 50: 2439–2454, 2004

Liquid organic hydrogen carrier (LOHC) systems offer a very attractive method for the decentralized storage of renewable excess energy. In this contribution, industrially well-established heat-transfer oils (typically sold under trade names, e.g., Marlotherm) are proposed as a new class of LOHC systems. It is demonstrated that the liquid mixture of isomeric dibenzyltoluenes (m.p. -39 to -34 °C, b.p. 390 °C) can be readily hydrogenated to the corresponding mixture of perhydrogenated analogues by binding 6.2 wt% of H2. The liquid H2 -rich form can be stored and transported similarly to diesel fuel. It readily undergoes catalytic dehydrogenation at temperatures above 260 °C, which proves its applicability as a reversible H2 carrier. The presented LOHC systems are further characterized by their excellent technical availability at comparably low prices, full registration of the H2 -lean forms, and excellent thermal stabilities.

This contribution describes a concept for the establishment of a competitive energy distribution network based on Liquid Organic Hydrogen Carrier (LOHC) compounds. These compounds are characterized by the fact that they can be loaded and un-loaded with considerable amounts of hydrogen in a cyclic process. This concept links the technical challenge of storing temporary and local energy over-production from regenerative sources with the vision of a sustainable, hydrogen-based mobility. The proposed LOHC compounds have many physico-chemical similarities to diesel. Thus, LOHCs could make use of the existing energy infrastructure (e.g. tank ships, storage tanks or fueling stations) and enable a slow and step-wise replacement of the existing hydrocarbon fuels by alternative LOHC fuels. We consider LOHCs as an attractive way to provide wind and solar energy for mobility applications in the form of liquid energy carrying molecules of similar energy storage densities and manageability as today's fossil fuels. Broader contextLimited availability of fossil fuels, anthropogenic climate change and recent experiences with the high risk of nuclear power generation lead to an increasing interest in a future energy system based on regenerative sources. As this energy-coming e.g. from wind or solar resources-is of a highly intermittent character, their integration into our energy system requires energy storage systems that are capable of balancing changing energy demand and intermittent supply at all times. Liquid Organic Hydrogen Carrier compounds enable convenient and safe energy storage over long periods of time. As these diesel-like substances can be handled in today's infrastructure (e.g. liquid storage tanks, fuel stations), there is a broad scope of possible applications ranging from mobility or domestic energy-supply to grid stabilization and load levelling functions.