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Figure 14. Systematic methodology for developing optimal liquid-solvent separation processes. This includes the “structure” of the process—represented by a “flowsheet”—that lays out how inputs to the process inputs, intermediate streams, and process outputs are connected to and by “unit operations,” such as separation columns, pumps, and compressors. An optimized process is one in which the cost-optimal structure is identified, as well as optimal values of all stream properties and unit operation conditions. The key scientific impediment to routine application of this methodology, particularly to invent new processes, is the absence of methods to predict robustly and accurately the physical, chemical, and kinetic properties of fluids and materials of arbitrary complexity and composition (see the red box). Courtesy of J. Siirola, Eastman Chemical. CHARMM, AMBER, OPLS, TraPPE-UA, and TraPPE-AA. Force fields are developed by fitting to ab initio (first principles quantum) calculations and to experiment. However, as the sophistication and accuracy of first principles methods increases over time, along with the availability of the required large computational resources, force fields are increasingly determined exclusively by fitting to ab initio methods. The problem with engineering correlations for thermodynamic properties (such as UNIQUAC/UNIFAC for activity coefficients) is that the group contribution concept—which, as we see, is equivalent to the assumption of transferability in force fields—is applied using a model for thermodynamic properties (e.g., activity coefficients) that is too simplistic. UNIQUAC/UNIFAC and similar properties correlations revolutionized the chemical industry’s ability to conceptualize new processes in which the chemical natures of the fluids became variables; however, UNIQUAC/UNIFAC is based on regressing group–group contributions from experimental data, which over limited ranges of conditions compensate for the simplistic nature of the underlying activity coefficient model. Conceptualizing new 52PDF Image | 2020 Carbon Capture
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