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PROCESS CONCEPTS DISCOVERY Abstract Current methods for carbon capture, based primarily on the use of liquid solvents such as amines to scrub carbon dioxide from postcombustion flue gas, have cost estimates in the range of $20/t CO2 to nearly $100/t CO2.1,2 These are low-end estimates, since they represent operating costs only. Such costs are not acceptable economically, since they would potentially double the cost of electricity, reflecting the power lost to carbon capture and sequestration activities, and thus put US industry in an even less competitive position than it currently is. Thus fundamentally new, low-cost, low-energy methods for carbon capture must be identified, with more acceptable economics. This requires the development of the fundamental understanding and the methodologies needed to enable exploration of novel process concepts—that is, designing separations from a systems perspective. One of the fundamental limitations to process concept exploration and discovery is the lack of robust, accurate theoretical methods to predict the physical, chemical, and kinetic properties needed as input to process calculations. Thus we require the development of these methods by combining first principles and molecular approaches, through the derivation of new theory, and by their implementation on state-of-the-art computing platforms. Background and Motivation The development of a traditional solvent process in the processing industry—particularly the chemical industry—is a relatively mature process. Figure 14 illustrates the methodology used by process developers to develop liquid-solvent-based separations processes. Methods are well established for designing standard temperature- or pressure-swing absorption separation processes when the physical and chemical properties of the absorbent are well known. However, it is essentially impossible to apply them to novel carbon capture processes for lack of a robust theoretical capability to predict the physical, chemical, and kinetic properties of absorbents under realistic separation conditions. Engineering models of new absorbents and new separation methods require knowledge of a myriad of physical, chemical, and kinetic properties over the wide range of operating temperature, pressure, composition, and other conditions. To accelerate both the evaluation and the application of new absorbents, we require robust, accurate, atom-/molecule-specific theoretical methodologies for representing and predicting physical, chemical, and kinetic properties, as mentioned in the PRD “Interfacial Processes and Kinetics.” The traditional chemical engineering approaches for estimating such properties are based on the concept of group contributions. A mixture of molecules can be regarded as a mixture of the molecular groups within the molecules when the connectivity of individual molecules is taken into account (i.e., which molecular groups belong to which molecules). This concept also underlies molecular simulation: molecular dynamics (MD) and Monte Carlo (MC) simulations are performed using models for the interactions between atoms. These models are described by force fields, which are expressions for the energy of a system of molecules that include terms for repulsive, attractive, electrostatic, bond-stretch, bond-angle-bending, and torsional interactions. More sophisticated models also include polarizability. The concept of transferable force fields (which underpins all the biological and most physical and chemical MD and MC simulations performed today) is that once the interaction between, for example, a methyl group and a hydroxyl group is determined, it can be used (transferred for use) in simulations of other mixtures. General force fields based on this concept include 51PDF Image | 2020 Carbon Capture
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