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Complex Material Structures For a crystalline material, the major disruptions to the repeating crystal pattern are found at grain boundaries or defects, and these are often well characterized. In contrast, for amorphous materials with no discernable, long-range order, even the concept of defects is unclear; and few if any “gold standard” structures of representative amorphous materials exist. For materials with complex structures—particularly amorphous, composite, mixed- matrix, or even nanostructured fluids—the ability to construct molecular configurations as a starting point for a molecular simulation representative of the real material is itself a tremendous challenge. However, there are significant opportunities to integrate experimental and computational methods to build representative models of noncrystalline materials. By characterizing the complex material structure through x-ray and neutron scattering or nanoscale spectroscopic techniques (as outlined in “Crosscutting Analysis Tools”) and coupling this structural information to the molecular models, it may be possible to build realistic descriptions of some of these complex materials. The combination of representative nanoscale materials structure for complex materials with accurate molecular interactions will significantly enable the prediction of structural property changes due to process changes, including instances when perturbations to the material structure are prompted by the presence of CO2 or other guests. The broader challenge will be to develop predictive capabilities for increasingly complex materials, for which gold- standard structures for amorphous (or other complex) materials may well be essential. An additional complication of many real materials used in carbon capture is that processing conditions can have large effects on the overall properties of self-organized material, yet the use of simulation to capture materials processing is nascent. This situation provides an incentive to develop novel carbon capture materials through in silico modeling of the effects of processing techniques and processing conditions on nanostructures or microstructures of these materials. If successful, this approach would significantly reduce the cost involved in developing and optimizing new separation processes, which currently rely on trial-and-error, incremental improvements. Materials with such complex structures will become increasingly more difficult to simulate using atomistic methods, and it will be essential to link atomic-structured or nano-structured descriptions to multiscale models that can represent links to macroscale and experimentally accessible data. This would certainly improve the performance of membrane approaches to carbon capture, which typically involve composites or mixed matrices and may involve more exotic materials in the future. Developing a rational approach for selecting a material and optimizing its performance is ultimately an opportunity for computational methods to assist in the design of novel materials for carbon capture. SECTION II: THERMODYNAMIC AND TRANSPORT PROPERTIES: ABSORPTION/ADSORPTION AND DIFFUSION The successful development of a variety of technologies for carbon capture is crucially dependent on achieving the desired selectivities for separating gaseous mixtures of CO2/N2, CO2/H2, CO2/CH4, and O2/N2, among others. Addition of other species, such as H2O and SO2, often introduces further complications. The separation selectivities are dictated by a 106PDF Image | 2020 Carbon Capture
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