In silico screening of carbon-capture materials.

One of the main bottlenecks to deploying large-scale carbon dioxide capture and storage (CCS) in power plants is the energy required to separate the CO(2) from flue gas. For example, near-term CCS technology applied to coal-fired power plants is projected to reduce the net output of the plant by some 30% and to increase the cost of electricity by 60-80%. Developing capture materials and processes that reduce the parasitic energy imposed by CCS is therefore an important area of research. We have developed a computational approach to rank adsorbents for their performance in CCS. Using this analysis, we have screened hundreds of thousands of zeolite and zeolitic imidazolate framework structures and identified many different structures that have the potential to reduce the parasitic energy of CCS by 30-40% compared with near-term technologies.

Toward a Materials Genome Approach for ionic liquids: synthesis guided by ab initio property maps.

The Materials Genome Approach (MGA) aims to accelerate development of new materials by incorporating computational and data-driven approaches to reduce the cost of identification of optimal structures for a given application. Here, we use the MGA to guide the synthesis of triazolium-based ionic liquids (ILs). Our approach involves an IL property-mapping tool, which merges combinatorial structure enumeration, descriptor-based structure representation and sampling, and property prediction using molecular simulations. The simulated properties such as density, diffusivity, and gas solubility obtained for a selected set of representative ILs were used to build neural network models and map properties for all enumerated species. Herein, a family of ILs based on ca. 200,000 triazolium-based cations paired with the bis(trifluoromethanesulfonyl)amide anion was investigated using our MGA. Fourteen representative ILs spreading the entire range of predicted properties were subsequently synthesized and then characterized confirming the predicted density, diffusivity, and CO2 Henry's Law coefficient. Moreover, the property (CO2, CH4, and N2 solubility) trends associated with exchange of the bis(trifluoromethanesulfonyl)amide anion with one of 32 other anions were explored and quantified.