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Discovery and elucidation of new structure–function relationships in complex materials Cooperative materials processes involving structural changes during a chemical change that helps drive a chemical process are of interest for carbon capture and transport. A thorough understanding of the structures and related energetics of the starting and resulting materials is crucially important. This thorough understanding of structure–property relationships will facilitate the modification and optimization of materials to achieve a workable carbon capture or separation system for use in a range of operating conditions. Our challenge is to investigate structure–function relationships in complex materials with a focus on the discovery and elucidation of new compositionally driven structural changes. Concomitant with any structural or chemical change is a change in the underlying electronic structure. Together, these create the energy landscape for a chemical transformation. Of particular interest are structure–function relationships of materials that react reversibly with a target, such as metal-organic frameworks that bind target gases. Characterization tools are needed for local molecular-scale investigations of the atomic structures and energetics of binding events. Key Scientific Questions and Challenges Cooperative processes have enormous potential for increasing the selectivity and rate of gas absorption and release and could also significantly decrease the cost of the overall separation process. To achieve this vision, a number of scientific challenges must be addressed: • What are the mechanisms for gas binding at the interface with a material? • What materials transformations occur during the initial binding of the gas to the interface and how do they affect the energetics and the rate of this process? • Can new materials be predicted and synthesized with tailored structures and functional groups to enhance cooperative phenomena? To answer these questions, new experimental tools for measuring structure across various length scales—from molecular to macroscopic—are needed. These tools include methods for determining the kinetics and capacity for gas uptake, and visualization of bonds and of the structures of the sorbent materials. In addition, new multiscale computational methods are needed that can examine structure and bonding at the molecular scale and relate structure to chemical and physical properties from molecular scale to macroscales. Scientific Impact Processes that occur at interfaces are ubiquitous in separation processes, including carbon capture. However, little is currently known about these processes. Understanding the roles of interfaces—between gases and solid surfaces, surfaces and bulk, and different materials—has tremendous potential for establishing a new paradigm for facilitating uptake/release and mass transport of gaseous species in solid materials by exploiting cooperative effects. This knowledge will have impacts across a number of areas, including separations, catalysis, hydrogen storage, and other areas relevant to future energy processes. 67PDF Image | 2020 Carbon Capture
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