General Adsorbent Library and Evaluation (GALE)

This is a GUI tool for sorbent evaluation work. This provides thousands of isotherm parameters and their evaluation result for CO2 capture.

this work developed a software proving both the isotherm parameter library and a computationally efficient function for the process-level evaluation. This software is named General Adsorbent Library and Evaluation (GALE). In GALE, a new type of adsorbent library is provided. This library contains adsorption isotherm parameter sets for thousands of adsorbents. The parameters were found through the molecular simulations using the previous structure libraries. For different temperature and pressures, the uptake values for each adsorbent were found, and then they were parameterized based on a model. Included in the new library are the isotherm parameters, which can be utilized for various applications such as process simulations and estimation of adsorbent properties. GALE also provides a function for the adsorbent evaluation. This evaluation is carried out at the process level, indicating how the sorbents works in a vacuum/pressure swing adsorption (V/PSA) process for CO2 capture. For this work, a shortcut performance evaluation method suggested in the previous chapter is adopted. Because this method provides the performance of an adsorbent in an ideal adsorption process, a fair comparison of adsorbents under with the best process operation for each is possible. The comparison also takes into account diverse situations where the operating conditions and feed conditions vary, which may result in different rankings of a same set of adsorbents. Also, new (previously unreported) sorbents can be easily included in the comparison by adding user-defined parameters as additional input values to the software.
Hidden underneath the computational function, several strategies for the evaluation are also proposed. The strategies for a single sorbent is discussed, in this work, because different situations with different conditions require separate application approaches. Furthermore, strategies for handling a large number of candidates and situations are discussed. The evaluation work is extended to the case where a wide range of operating condition is searched with thousands of adsorbents. The evaluation with a large number of points causes a dramatic increase in the computation time. For an effective reduction in this computational cost, an approach using the candidate pool reduction and purity upper bound concepts is suggested. All the above-detailed functions are embedded in the software, which can be downloaded freely and the software provides the functions with a graphical user interface (GUI) for ease of use.