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consideration of far larger system sizes and time evolutions, which can help bridge the gap between representations of atomic-level and macroscopic processes and hence allow a more facile comparison with experimental data (where such data exist). Unfortunately, the lack of ready access to parameters for coarse-grained simulations is even more acute than for molecular simulation and deserves more attention from the community. Similarly, deterministic and, increasingly, stochastic simulation approaches are needed to describe reaction-diffusion processes relevant to many carbon capture technologies at scales that facilitate comparison with experiments. Up to this point, the traditional role of molecular simulation has largely been to provide insight into a mechanistic understanding of known materials and processes and offer the ability to optimize both. However, there is tremendous potential for it to play a more extensive and predictive role in the design of novel materials in advance of experimentation. Eventually it will be possible to predict macroscopic properties of materials accurately using representative atomic, molecular, and coarse-grained potential models and appropriate simulation techniques. Once this capability exists, through the process of reverse-engineering or “inverse design,” simulation can provide candidate materials that satisfy desired properties or characteristics. Some such techniques, such as reverse Monte Carlo and genetic search algorithms, are already available, but more innovative search techniques are needed. Inverse design (see the sidebar “Inverse Design of Capture Molecules”) constitutes a “grand challenge” for molecular simulation. It has enormous potential to benefit the carbon capture community, particularly in discovering materials that might not be found by the more traditional routes of searching known classes of materials with suitable properties. There are thus three sets of challenges and opportunities for advancing carbon capture capabilities using theoretical, computational and modeling tools: • Creation of a molecular toolbox of simulation methods and models to describe guest (gas solute) and host interactions and the host structure of complex noncrystalline materials • The prediction of thermodynamics and transport properties, especially absorption, adsorption, diffusion and rate kinetics (for systems involving reaction) • De novo search and discovery of novel materials Underlying and facilitating all of these tools are first principles calculations, as methods to calibrate force fields, to characterize reaction pathways and reaction kinetics, and to predict structures of interfaces. SECTION I: EXPANDING THE MOLECULAR TOOLBOX FOR GUEST-HOST INTERACTIONS AND HOST STRUCTURE MATERIALS CURRENT STATUS The range of potential models and simulation techniques, a virtual “molecular toolbox,” is critically needed to simulate the broad range of dissimilar molecular interactions and complex material structures found in future carbon materials. While there have been great strides in the advancement of computational tools and methods over the past couple of decades, further advances in molecular models and techniques will be crucial to accelerate 101PDF Image | 2020 Carbon Capture
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