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multiple dimensions. The Report outlines the need for new capabilities to enable the study of processes involved in carbon capture processes under realistic conditions, which include extreme, dynamic conditions (e.g., T, P and others). It was also recognized that state-of-the-art characterization tools need to be integrated in a way that the resulting data can be assembled to guide interpretation and modeling of experiments. Such multi-dimensional analytical information will revolutionize the way experiments are conducted and expedite the discovery of new materials and processes for carbon capture. Further, to achieve an atomic and molecular understanding of structure and chemical processes, a particularly challenging need is the ability to develop analytical tools that can recognize unique events rather than the ensemble response that is most often measured using today’s analytical tools. Further, new measurement techniques need to be able to examine the dynamics of binding events, and to be able to selectively examine interfaces, be they flat or internal. The advent of new spectroscopic tools and the continue support of photon and neutron science facilities is thus a critical element. Another major cross-cutting theme focused on the need for new computational tools. These tools were recognized as critical components in an integrated approach, along with synthesis and characterization, to achieve the research goals outlined throughout the Report. Computer simulation techniques, from ab initio to continuum‐based approaches are needed to predict solutions for carbon capture scenarios. These predictions can be used to direct experimental studies of specific candidate materials and processes for carbon capture. New algorithms that form the basis of “inverse design” will play a key role in the expansion of computer simulation and modeling for carbon capture processes. The development of improved simulation techniques and coarse-grained models to handle mixture adsorption and diffusion inside complex materials will have a significant influence on the way adsorption and diffusion are modeled. Computational tools will also provide advanced capabilities for interpreting experimental results, revealing mechanisms, predicting trends and guiding additional experiments. With the continued dependence on combustion of carbon-based fuels for the foreseeable future, there is an urgent need to devise new separation methods to minimize the emission of CO2 to the environment. The vast quantities of gases that must be managed in carbon capture processes presents a huge challenge and the workshop panelists readily realized that today’s technologies for separation of targeted gases from a complex fall far short of meeting this challenge because of limits in efficiencies and costs. It was clear that while some improvements could be made by optimizing today’s processes, wholly new concepts are needed to meet the full requirements of carbon capture for the future. To realize these new concepts requires developing an atomic- and molecular-level understanding of the many physical and chemical processes that occur in gas separations. Only with this fundamental knowledge will we be able to break through the limitations of today’s carbon capture technologies. Armed with this knowledge, new materials and chemical processes to capture and release target molecules with vastly improved efficiencies can be developed and incorporated into new separations technologies. The research needs outlined in this Report represent some of the most challenging areas in science today—understanding interfaces (gas/liquid/solid), designing materials with specific 118PDF Image | 2020 Carbon Capture
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