Kenji Sumida, David L. Rogow, Jarad A. Mason, Thomas M. McDonald, Eric D. Bloch, Zoey R. Herm, Tae-Hyun Bae, Jeffrey R. Long

Carbon Dioxide Capture in Metal–Organic Frameworks

Adequate initial configurations for molecular dynamics simulations consist of arrangements of molecules distributed in space in such a way to approximately represent the system's overall structure. In order that the simulations are not disrupted by large van der Waals repulsive interactions, atoms from different molecules must keep safe pairwise distances. Obtaining such a molecular arrangement can be considered a packing problem: Each type molecule must satisfy spatial constraints related to the geometry of the system, and the distance between atoms of different molecules must be greater than some specified tolerance. We have developed a code able to pack millions of atoms, grouped in arbitrarily complex molecules, inside a variety of three-dimensional regions. The regions may be intersections of spheres, ellipses, cylinders, planes, or boxes. The user must provide only the structure of one molecule of each type and the geometrical constraints that each type of molecule must satisfy. Building complex mixtures, interfaces, solvating biomolecules in water, other solvents, or mixtures of solvents, is straightforward. In addition, different atoms belonging to the same molecule may also be restricted to different spatial regions, in such a way that more ordered molecular arrangements can be built, as micelles, lipid double-layers, etc. The packing time for state-of-the-art molecular dynamics systems varies from a few seconds to a few minutes in a personal computer. The input files are simple and currently compatible with PDB, Tinker, Molden, or Moldy coordinate files. The package is distributed as free software and can be downloaded from http://www.ime.unicamp.br/~martinez/packmol/.

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PACKMOL: a package for building initial configurations for molecular dynamics simulations.

Technology development for the production of biobased products from biorefinery carbohydrates—the US Department of Energy’s “Top 10” revisited

Carbon capture and storage (CCS) is broadly recognised as having the potential to play a key role in meeting climate change targets, delivering low carbon heat and power, decarbonising industry and, more recently, its ability to facilitate the net removal of CO2 from the atmosphere. However, despite this broad consensus and its technical maturity, CCS has not yet been deployed on a scale commensurate with the ambitions articulated a decade ago. Thus, in this paper we review the current state-of-the-art of CO2 capture, transport, utilisation and storage from a multi-scale perspective, moving from the global to molecular scales. In light of the COP21 commitments to limit warming to less than 2 °C, we extend the remit of this study to include the key negative emissions technologies (NETs) of bioenergy with CCS (BECCS), and direct air capture (DAC). Cognisant of the non-technical barriers to deploying CCS, we reflect on recent experience from the UK's CCS commercialisation programme and consider the commercial and political barriers to the large-scale deployment of CCS. In all areas, we focus on identifying and clearly articulating the key research challenges that could usefully be addressed in the coming decade.

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Carbon capture and storage (CCS): the way forward

In recent years, Carbon Capture and Storage (Sequestration) (CCS) has been proposed as a potential method to allow the continued use of fossil-fuelled power stations whilst preventing emissions of CO2 from reaching the atmosphere. Gas, coal (and biomass)-fired power stations can respond to changes in demand more readily than many other sources of electricity production, hence the importance of retaining them as an option in the energy mix. Here, we review the leading CO2 capture technologies, available in the short and long term, and their technological maturity, before discussing CO2 transport and storage. Current pilot plants and demonstrations are highlighted, as is the importance of optimising the CCS system as a whole. Other topics briefly discussed include the viability of both the capture of CO2 from the air and CO2 reutilisation as climate change mitigation strategies. Finally, we discuss the economic and legal aspects of CCS.

Carbon capture and storage update

Sustainable technologies applied to energy-related applications should develop a pivotal role in the next decades. In particular, carbon dioxide capture from flue gases emitted by fossil-fueled power plants should play a pivotal role in controlling and reducing the greenhouse effect. Therefore, the development of new materials for carbon capture purposes has merged as central research line, for which many alternatives have been proposed. Ionic liquids (ILs) have emerged as one of the most promising choices for carbon capture, but in spite of their promising properties, some serious drawbacks have also appeared. Deep eutectic solvents (DESs) have recently been considered as alternatives to ILs that maintain most of their relevant properties, such as task-specific character, and at the same time avoid some of their problems, mainly from economic and environmental viewpoints. DES production from low-cost and natural sources, together with their almost null toxicity and total biodegradability, makes these sol...

Deep Eutectic Solvents: Physicochemical Properties and Gas Separation Applications

The capture of CO2 from flue gases derived from fossil-fueled power plants and the absorption of CO2/H2S for natural gas sweetening purposes are two relevant industrial problems closely related to very important environmental, economical, and technological problems that need to be solved. Amine-based technologies are widely used in the industry for these purposes, but they lead to several problems that have led many researchers to pose new alternatives. Ionic liquids (ILs) have emerged in the last few years as promising new acid gas absorbents, and thus, this remarkable interest, in both industry and academia, has led to a large collection of experimental and theoretical studies in which the most important aspects of the absorption process are analyzed. In this review, we show the most relevant conclusions obtained from the analysis of the literature, analyzing the state-of-the-art results, trying to infer the viability of ILs as an alternative to the available amine-based absorption processes, and showin...

Review on the Use of Ionic Liquids (ILs) as Alternative Fluids for CO2 Capture and Natural Gas Sweetening

The large collection of thermophysical properties data for liquids available in the open literature is analyzed, describing its importance for industrial purposes. Although there has been a boom of thermophysical properties measurements for these fluids in the past decade, the reported analysis shows that studies have been centered on a limited number of fluids, whereas data collection for the new family ionic liquids is lacking. Measurements have been performed for limited temperature ranges, and pressure effects on the properties are extremely scarce in the literature; remarkable differences among data from different literature sources are reported. The need of sample purity quantification is analyzed together with the strong effect of these impurities on thermophysical properties. Available predictive models for the studied properties are analyzed together with the quality of their predictions. The main conclusion of this review is to point out the need of further systematic thermophysical studies, inc...

Thermophysical Properties of Pure Ionic Liquids: Review of Present Situation

The green solvent ethyl lactate: an experimental and theoretical characterization

Ionic liquids (ILs) are popular designer green chemicals with great potential for use in diverse energy-related applications. Apart from the well-known low vapor pressure, the physical properties of ILs, such as hydrogen-bond-forming capacity, physical state, shape, and size, can be fine-tuned for specific applications. Natural gas hydrates are easily formed in gas pipelines and pose potential problems to the oil and natural gas industry, particularly during deep-sea exploration and production. This review summarizes the recent advances in IL research as dual-function gas hydrate inhibitors. Almost all of the available thermodynamic and kinetic inhibition data in the presence of ILs have been systematically reviewed to evaluate the efficiency of ILs in gas hydrate inhibition, compared to other conventional thermodynamic and kinetic gas hydrate inhibitors. The principles of natural gas hydrate formation, types of gas hydrates and their inhibitors, apparatuses and methods used, reported experimental data, a...

Santiago Aparicio

Papers

Deep Eutectic Solvents: Physicochemical Properties and Gas Separation Applications

Review on the Use of Ionic Liquids (ILs) as Alternative Fluids for CO2 Capture and Natural Gas Sweetening

Thermophysical Properties of Pure Ionic Liquids: Review of Present Situation

The green solvent ethyl lactate: an experimental and theoretical characterization

Gas Hydrate Inhibition: A Review of the Role of Ionic Liquids