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BASIC SCIENCE CHALLENGES AND OPPORTUNITIES When accurate force fields are available, together with detailed atomic structural information, it is possible to obtain simulation data on the required mixture isotherms and diffusivities inside the “bulk” material. However, just understanding these bulk systems is insufficient for understanding the behaviors of materials as used in separations. For example, in actual applications these bulk materials need to be integrated in a separation device. The presence of any such device will create a gas/material interface, which can be an additional barrier for the transport. Recent work has shown that the surfaces of crystalline materials have different transport properties from the crystal interiors. Such surface resistances influence separation selectivities, and there is a need to develop the proper simulation tools for their determination. Modeling of the interfaces between gases and ionic liquids also needs similar attention and analysis. In addition, one needs an understanding of the role of defects, impurities, and other surface characteristics that cause deviations from the bulk properties of the materials. As these effects exceed, by many orders of magnitude, the longest time and length scales that can be simulated with conventional algorithms, reliable coarse-grained models must be developed that can incorporate these effects and make the link between the atomic scale of a material and the continuum scale used in process design. Such a strategy typically consists of several interconnected levels, each level addressing phenomena over a specific window of length and time scales, receiving input from finer-grained levels and providing input to coarser-grained ones.3 These models should be able to provide a better link between molecular diffusion and macroscopic transport through materials. Observations that targeted gas molecules change the properties of the materials are also a particular interest. For example, CO2 and H2O have been found to induce structural changes in the host crystalline structure, and similar observations have been made for adsorption- induced swelling of polymer materials. The development of appropriate simulation methods that take structural changes into account is an important challenge, which requires an accurate description of phase changes of the host material. Ultimately, a better understanding of these effects should result in separation concepts that take advantage of the phase changes to reduce the energy costs of an adsorption/desorption cycle in a separation process SECTION III: IN SILICO SEARCH AND DISCOVERY OF NOVEL MATERIALS CURRENT STATUS Most current research activities involving theory, modeling, and simulation of chemical systems related to carbon capture are aimed at predicting properties of experimental systems. This approach focuses on synthesis of materials and structures that are easy to synthesize or closely related to other known materials. Clearly, there is considerable unexplored opportunity to look for structures beyond these constraints that may provide unexpected and more optimal solutions for carbon capture applications. The grand opportunity offered by computational techniques is to transform the portfolio of possible applications to include prediction or design of new chemical systems de novo. Such in silico-designed materials could be the result of either rational design or systematic search 108PDF Image | 2020 Carbon Capture
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