Evaluation of adsorption and mechanical strength of 13X zeolite mixtures with phyllosilicate binders using molecular dynamics simulation and positron annihilation spectroscopy

Lau, Miu Lun; Linton, Nathan; Urban-Klaehn, Jagoda; Guillen, Donna Post; Long, Min

doi:10.1016/j.ces.2023.118744

Evaluation of adsorption and mechanical strength of 13X zeolite mixtures with phyllosilicate binders using molecular dynamics simulation and positron annihilation spectroscopy

Journal Article · Tue Apr 18 00:00:00 EDT 2023 · Chemical Engineering Science

DOI:https://doi.org/10.1016/j.ces.2023.118744· OSTI ID:1976164

Lau, Miu Lun ^[1]; Linton, Nathan ^[2]; ^[2]; ^[2]; Long, Min ^[1]

Boise State Univ., ID (United States)
Idaho National Laboratory (INL), Idaho Falls, ID (United States)

There is growing interest in developing zeolites with novel internal structures that have optimal adsorptive capacity and high mechanical strength, while offering advantages, such as being light weight. We integrate computational and experimental methods to explore the effect of binder/zeolite types, and weight percentages on the mechanical strength of 13X zeolite and adsorption capacities of N₂, H₂O, and CO₂ for additive manufacturing (AM) applications with the goal of maximizing both adsorption and strength. Zeolite 13X mixtures and phyllosilicate binders (either bentonite or kaolin) are combined using molecular dynamics (MD) simulations to create structures with various binder/zeolite weight percentages. Further, adsorption capabilities and mechanical strength are assessed using the grand canonical Monte Carlo (GCMC) and ReaxFF modules, respectively. Our modeling shows that an optimized zeolite/binder ratio for N₂ adsorption is around 15 wt% for kaolin and roughly 10 wt% for bentonite. The resulting parameters can be applied to facilitate macro-scale computational fluid dynamics (CFD) and finite element method (FEM) simulations of an AM zeolite structure. We also performed Positron Annihilation Lifetime Spectroscopy (PALS) measurements on zeolite samples to explore the effect of changes in the internal volume. The results show an inverse relationship between the free volume and the solid loading and adding a binder changes the morphology of the zeolite-binder compound and decreases open-volume area significantly.

View Accepted Manuscript (DOE)

Research Organization:: Idaho National Laboratory (INL), Idaho Falls, ID (United States)

Sponsoring Organization:: National Institutes of Health (NIH), National Institute of General Medical Sciences (NIGMS); USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE Office of Nuclear Energy (NE); USDOE Office of Science (SC), Office of Workforce Development for Teachers & Scientists (WDTS)

Grant/Contract Number:: AC07-05ID14517

OSTI ID:: 1976164

Report Number(s):: INL/JOU-22-70464-Rev000

Journal Information:: Chemical Engineering Science, Journal Name: Chemical Engineering Science Vol. 276; ISSN 0009-2509

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Evaluation of adsorption and mechanical strength of 13X zeolite mixtures with phyllosilicate binders using molecular dynamics simulation and positron annihilation spectroscopy

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