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especially beneficial in that molecular dynamics simulations can be converted into IR spectra very accurately for a direct comparison between theory and experiment. Examination of Interfaces and Thin Films at the Atomic and Molecular Levels Interfaces—between gases and various solid and liquid separation media—play a critical role in approaches for isolating a targeted gas from a mixture. The structure and dynamics occurring at an interface determine important transport and reaction kinetics for gas capture and release. Near-surface properties govern wetting in ultrasmall capillaries, and the kinetics of exchange and reaction at these interfaces are difficult to examine nondestructively in bulk matter. It is particularly difficult to characterize the critical few atomic or molecular layers that effect separation at an interface in the presence of the much larger bulk materials. Advanced analytical tools are needed that are sensitive to determining the structures and processes occurring at interfaces in the complex systems encountered in gas isolation systems. Advances in these analytical capabilities will enable the design of complex multiphase gas capture materials—such as membranes, solids, and complex fluids—with interfaces that will enable breakthrough performance in high-transport kinetics combined with low-energy-penalty optimized gas separation cycles required to reduce CO2 emissions. Improved interfacial characterization methods for complex materials will also impact the ability to elucidate and design improved interfaces that are critical to many other fields of energy science, including catalysis, corrosion, electrical energy storage, and fuel cell energy conversion. Currently, there are a few tools that can examine interactions at well-ordered surfaces; but as these interfaces become more complex, the options become quite limited. New methods are needed to identify the near-interface composition and activity, and to profile this critical region as a function of distance from the surface. Techniques such as neutron and x-ray reflectivity provide profiles of solute concentrations over subnanometer distances near interfaces. X-ray photoemission using intense and angle-tunable sources can give elemental distributions over nanometers at interfaces. Light scattering techniques may also be used during the growth of thin membranes to relate the time-dependent measurements to position in the growing membrane. Nonlinear optical methods can selectively study dynamics and vibrational and electronic structure at solid–liquid and liquid–liquid interfaces. Other types of tools can be imagined—x-rays; electron and scanning probe microscopy; optical, magnetic resonance, and neutron scattering—that would exploit capabilities of both laboratory-based and user facility–based instruments. In addition, deeper understanding of interface-specific spectroscopies (e.g., nonlinear optical, photoemission) and existing surface-compatible spectroscopies (e.g., IR, Raman, x-ray photoelectron spectroscopy) is needed to apply these techniques to complex, poorly ordered interfaces. New tools are also required to measure the mechanical, thermodynamic, and transport properties in ultrathin films (<100 nm). As outlined in the Membranes panel report, ultrathin membranes are highly desirable for isolating gases, such as CO2 and O2, from complex mixtures because of their high permeance; however, the challenge is that they must be mechanically, thermally and chemically robust. While this is challenging in its own right, even for a uniform membrane, highly functional solids and membranes of the future will 94PDF Image | 2020 Carbon Capture
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