Economical and environmental aspects are the main motivation for research on energy efficient processes and the search for environment friendly materials for CO₂ capture. Currently, CO₂ capture is dominated by amine-based (e.g., monoethanolamine) technologies, which are very energy intensive and less attractive from an environmental point of view due to emissions of the used volatile solvent components. Ionic liquids have been proposed as a promising alternative to the conventional volatile solvents, because of their low volatility and other interesting properties. This remarkable interest has led to a rapid growth of literature on this specific subject. The aim of the present review paper is to provide a detailed overview of the achievements and difficulties that has been encountered in finding a suitable ionic liquid for CO₂ capture from flue-gas streams. A major part of this review includes an overview of the experimental data of CO₂ solubility, selectivity, and diffusivity in different ionic liquids. The effect of anions, cations, and functional groups on the CO₂ solubility, biodegradability, and toxicity of the ionic liquids are highlighted. Recent developments on task-specific ionic liquids and supported ionic liquid membranes are also discussed. Scarcely available results of molecular simulations, which is a valuable tool in designing and evaluating ionic liquids, are also reviewed. The trends highlighted here can be used by solvent designers to navigate through the massive amount of theoretically possible ILs.

Knowledge of the mechanical properties of clathrate hydrates is central for studying the mechanical properties of hydrate-bearing sediments, their associated applications in wellbore stability, exploitation in stratum deformation, geological disaster prevention, and risk assessment of CO₂ buried in oceans. However, because of the limited understanding of hydrate formation conditions and limited methods to investigate these, the understanding of the mechanical properties of hydrates is still poor and even controversial to some extent. This paper reviews current experimental and theoretical results on mechanical properties of hydrates, and discusses the typical difficulties faced in this area. On the experimental side, the most important problem is obtaining pure hydrate samples. Theoretically, the essential origin of the mechanical properties has not been explained in terms of molecular interactions. The hope is to resolve these issues by combining novel macroscopic experiments and microscopic methods. In order to avoid difficulties caused by impurities, it is proposed to use molecular dynamics simulations. This technique can be used to reveal the nature of the mechanical characteristics of hydrates at the molecular and nanometre scale. The goals of this paper are to establish a bridge between the micromechanical nature and the macromechanical properties of hydrates, and to lay a solid theoretical basis for the study of the mechanical properties of hydrate-bearing sediments. These goals are important for the future safe and efficient exploitation of natural hydrates, hydrate-induced seabed geological disaster prevention, the safety of CO₂ geological burial, and the deployment of a reliable long-term seabed-borehole coupled hydrate observation system in the integrated Ocean Drilling Program.

The number of molecules used in a typical Molecular Dynamics (MD) simulations is orders of magnitude lower than in the thermodynamic limit. It is therefore essential to correct diffusivities computed from Molecular Dynamics simulations for finite-size effects. We present a comprehensive review on finite-size effects of diffusion coefficients by considering self-, Maxwell–Stefan, and Fick diffusion coefficients in pure liquids, as well as binary, ternary, and quaternary mixtures. All finite-size corrections, both analytical and empirical, are discussed in detail. The finite-size effects of rotational and confined diffusion are also briefly discussed.

A high pressure semi-continuous batch electrolyzer is used to convert CO2 to formic acid/formate on a tin-based cathode using bipolar membranes (BPMs) and cation ex- change membranes (CEMs). The effects of CO2 pressure up to 50 bar, electrolyte concentration, flow rate, cell potential, and the two types of membranes on the cur- rent density (CD) and Faraday efficiency (FE) for formic acid/formate are investigated. Increasing the CO2 pressure yields a high FE up to 90% at a cell potential of 3.5 V and a CD of ∼30 mA/cm2. The FE decreases significantly at higher cell potentials and current densities, and lower pressures. Up to 2 %wt formate was produced at a cell potential of 4 V, a CD of ∼100 mA/cm2, and a FE of 65%. The advantages and disadvantages of using BPMs and CEMs in electrochemical cells for CO2 conversion to formic acid/formate are discussed.

A new macOS software package, iRASPA, for visualisation and editing of materials is presented. iRASPA is a document-based app that manages multiple documents with each document containing a unique set of data that is stored in a file located either in the application sandbox or in iCloud drive. The latter allows collaboration on a shared document (on High Sierra). A document contains a gallery of projects that show off the main features, a CloudKit-based access to the CoRE MOF database (approximately 8000 structures), and local projects of the user. Each project contains a scene of one or more structures that can initially be read from CIF, PDB or XYZ-files, or made from scratch. Main features of iRASPA are: structure creation and editing, pictures and movies, ambient occlusion and high-dynamic range rendering, collage of structures, (transparent) adsorption surfaces, cell replicas and supercells, symmetry operations like space group and primitive cell detection, screening of structures using user-defined predicates, and GPU-computation of helium void fraction and surface areas in a matter of seconds. Leveraging the latest graphics technologies like Metal, iRASPA can render hundreds of thousands of atoms (including ambient occlusion) with stunning performance. The software is freely available from the Mac App Store.