(41d) General Adsorbent Library and Evaluation (GALE) Software Tool for CO2 Capture

General Adsorbent Library

and Evaluation (GALE) Software Tool for CO₂ Capture

Seongbin Ga¹, Sangwon Lee¹, Jihan Kim¹ , and Jay H. Lee^{1, *}

¹ Department of
Chemical and Biomolecular Engineering, Korea Advanced Institute of Science and Technology, 291 Daehak-ro, Yuseong-gu, Daejeon
34141, Republic of Korea

^* E-mail: jayhlee@kiast.ac.kr

We
developed a computer-aided evaluation system for adsorbents, named General
Adsorbent Library and Evaluation (GALE). In the CO₂ capture
adsorbent area, this software provides two practical functions: An extensive
sorbent library with isotherm parameters and a computationally efficient process-level
evaluation function. The new sorbent library includes isotherm parameters of more
than 2000 sorbents, whereas the existing adsorbent libraries like CoRE MOF and ZEOMICS are focusing on the structural information such
as topological features. Through molecular simulations with the previous
structure libraries, the isotherm parameters are calculated and collected in
the new library database. Second, based on these parameters in the software,
performances of chosen adsorbents in an ideal pressure swing adsorption (PSA)
process can be evaluated in terms of the CO₂ capture efficiency, and
the list of sorbents evaluated are ranked. The evaluation function is designed
to take into account diverse situations such as varying operating conditions and
target purities, which may result in different rankings of a same set of
adsorbents. Moreover, existing sorbents and newly developed sorbents can be comparatively
evaluated by adding the user-defined sorbent candidates into the evaluation
pool. Computationally, it is designed to be highly efficient as a vast number
of adsorbents may need to be evaluated at once. The problem of high
computational load in such a case is successfully resolved by suggesting some
innovative strategies regarding the appropriate use of purity upper bound and candidate
pool reduction concepts. All the above-detailed functions are all available in
the software, GALE, which can be downloaded freely.