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Complex Molecular Interactions The availability of accurate force fields that define intermolecular interactions is key to the success of molecular simulation in predicting the thermodynamic and transport properties of materials. However, accurate force fields are sometimes not readily available for materials of interest and for mixtures, even for relatively simple gases from a molecular standpoint. Progress requires a better understanding of the interactions of key targeted gas species or “guests” (e.g., CO2, CH4, N2, O2, H2O) with complex materials such as ionic liquids, polymers, metal-organic frameworks (MOFs), carbon nanotubes, and other as yet untried materials. To predict adsorption isotherms, it is insufficient to characterize only the local interactions with, for example, one well-defined metal site or ionic molecule. The primary current method of obtaining force field parameters for advanced carbon capture material is to use standard literature force fields for CO2, and other available force fields for materials such as zeolites, polymers, or ionic liquids. There has been some use of a combination of first principles calculations and literature force fields in the framework of molecular simulations; clearly, automated methods of developing force fields systematically from first principles methods are needed. For the reactive force field ReaxFF—used in classical molecular dynamics simulations that allow for the the possibility of chemical reaction—methods have been developed for automated force field fitting to first principles calculations.1,2 Other methods include matching some force field parameters to experimental isotherm data, although experimental data are too limited for this to be the standard method for obtaining force field parameters. For example, if we consider the adsorption of CO2 within an MOF, selectivity for CO2 is determined not only by the interaction with the exposed metal site but also by the topology of the framework. This environment requires knowledge of accurate charge distributions and dispersive interactions beyond the accuracy currently available. This problem is commonly addressed empirically by selective inclusion of experimental data. Examples exist where the availability of isotherms from existing data can be relied on to fit to parameters in the models, but these are scarce. The use of experimental data is further complicated by the fact that these isotherms invariably are not measured at conditions actually used in separation processes. Moreover, the isotherms are typically determined for pure substances; isotherms for mixtures are essentially unknown for systems relevant to carbon capture. Similarly, for polymers, ionic liquids, and other novel carbon capture materials, it is important not only to accurately characterize the local molecule-molecule interactions but also to characterize them in the context of the environment, including charge distributions and dispersive interactions. Truly predictive models, ones that do not require fitting force field parameters to experimental data, are needed to allow for the screening of potential CO2 absorbing and adsorbing materials. Complex Material Structures In addition to improved characterization and prediction of intermolecular interactions between guest gas molecules and the host lattice of a crystalline material, a better, molecular- level, understanding of the structure of carbon capture materials is needed. Solid materials with rigid structures can be simulated relatively easily. However, for materials with amorphous or flexible molecular structures, finding even a suitable initial configuration that relates to the real material is much more challenging. The structure of materials with a high 103PDF Image | 2020 Carbon Capture
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