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context is in its infancy. Such approaches—because they are based on molecular models for the molecules involved that parallel intermolecular force fields—are a promising route to analytic formulae for condensed-phase thermophysical and chemical properties that accurately reflect the chemistry and structure of the constituents of mixtures. Analytic formulae are crucial for repeated calculation of properties needed in process optimization; additionally, because analytic formulae can be evaluated many orders of magnitude faster than molecular computational approaches, they make molecular design feasible. That is, rather than beginning with a candidate system and calculating properties, one can begin with the desired properties and find the system(s) that will give them, yielding a molecular design capability for new solvents. Scientific Questions and Opportunities The drive toward the successful development of computational and theoretical molecular- based approaches to properties prediction will have significant impact on several scientific fields. It will require the development of new theory (e.g., new DFTs that accurately describe the particular systems of relevance in carbon capture, new methods for connecting the electronic and atomistic scales, new statistical mechanics theory for computing condensed phase properties analytically) as well as new algorithms leading to efficient computation on exascale computing platforms, multicore chips, and novel architectures such as graphic processing units (GPUs). We are at the beginning of the GPU and multicore revolution, but already speed increases of factors of 20–80 are being reported for quantum chemistry and molecular simulation codes on GPUs. GPUs and multicore chips are creating the potential for a truly revolutionary change in the level of computing available to the research community, and hence the utility and ubiquity of computational approaches, but researchers must learn how to use them effectively. Today, most of the best minds engaged in computational chemistry are focused on biology; refocusing the efforts of the best computational and theoretical researchers on chemical systems will have a dramatic impact on the field of chemistry in general, and energy-relevant chemistry in particular. Potential Impact Successful development of computational and theoretical molecular-based approaches to properties prediction will revolutionize the ability to conceive of novel solvent-based separations for carbon capture. Indeed, the frameworks proposed will result in the creation of true integrated product–process design for carbon capture. Extending this approach to other chemistries and processes will revolutionize all of the processing industries at a time when many processes need reinvention to take into account the rapid changes taking place in industry, such as likely future mandates to reduce or eliminate greenhouse gas emissions; increasing environmental regulation of waste; and feedstock changes from petroleum to coal, biomass, natural gas, or even carbon dioxide. Providing the scientific tools to enable U.S. industry to meet all of these changes is crucial to protecting the environment and making these industrial processes more efficient to keep jobs in the United States. 55PDF Image | 2020 Carbon Capture
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