Modeling biomimetic absorbent compounds for capturing carbon dioxide

Yihan Huang; Keith J. Bein; Anthony S. Wexler; Roland Faller

doi:10.62239/jca.2024.049

Authors

Yihan Huang Department of Materials Science and Engineering, University of California, Davis, CA 95616 USA Author
Keith J. Bein Air Quality Research Center, University of California, Davis, CA 95616 USA Author
Anthony S. Wexler Air Quality Research Center, University of California, Davis, CA 95616 USA | Departments of Mechanial and Aerospace Engineering, Civil and Environmental Engineering, and Land, Air and Water Resources, University of California, Davis, CA 95616 USA Author
Roland Faller Department of Chemical Engineering, Texas Tech University, Lubbock, TX, 79407 USA Author

DOI:

https://doi.org/10.62239/jca.2024.049

Keywords:

Carbon capture, Molecular Modeling, Biomimetic compunds

Abstract

Carbon capture and storage is a critical component of negative emission technologies for achieving economy-wide carbon neutrality to mitigate climate change and limit global temperature increase. Removal of CO₂ can be undertaken after the standard pollution controls. Yet, the separation of CO₂ from flue gas via CO₂ capture processes is challenging because a high volume of gas must be treated, the CO₂ is dilute, the flue gas is at atmospheric pressure, trace impurities can degrade capture media, and the captured CO₂ must be compressed. We present a computational study of a novel family of biomimetic materials for such carbon capture processes based on the Crassulacean Acid Metabolism. Phosphoenolpyruvate serves as a template for designing similar molecules for use as CO₂ solvents with designed thermochemical properties.

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References

Department of Energy NETL. Carbon Dioxide Capture Handbook 2015.

K.. J. Bein, A. S. Wexler. Cost-Effective Carbon Capture Using Chemical Compounds. California Energy Commission 2021

Global CCS Institute. Stateof the Art: CCS Technologies 2022. 2022.

A. N. Dodd, A. M. Borland, R. P. Haslam, H. Griffiths, K. Maxwell, J. Exp. Botany 53 (2002) 569-580. https://doi.org/10.1093/jexbot/53.369.569

A. C. Van Duin, S. Dasgupta, F. Lorant, W.A. Goddard, J. Phys. Chem. A 105 (2001) 9396−9409. https://doi.org/10.1021/jp004368u

K. Chenoweth, K.; A. C. Van Duin, A. C., W.A. Goddard, J. Phys. Chem. A 112 (2008) 1040−1053. https://doi.org/10.1021/jp709896w

W. J. Mortier, S.K. Ghosh, S., Shankar, J. Am. Chem. Soc. 108 (1986), 4315−4320. https://doi.org/10.1021/ja00275a013

A. K. Rappe, W. A. Goddard III, J. Phys. Chem. 95 (1991) 3358−3363. https://doi.org/10.1021/j100161a070

B. Zhang, A. C. van Duin, J. K. Johnson, J. Phys. Chem. B 118 (2014) 12008−12016. https://doi.org/10.1021/jp5054277

W. Zhang, A. C. van Duin, J. Phys. Chem. B 121 (2017) 6021−6032. https://doi.org/10.1021/acs.jpcb.7b02548

Y. Huang, A. S. Wexler, K. J. Bein, Roland Faller: J Phys Chem C 126(2022) 9284-9292. https://doi.org/10.1021/acs.jpcc.2c01841

A. P. Thompson, H. M. Aktulga, R. Berger, D. S. Bolintineanu, W. M. Brown, P. S. Crozier, P. J. in 't Veld, A. Kohlmeyer, S. G. Moore, T. D. Nguyen, R. Shan, M. J. Stevens, J. Tranchida, C. Trott, S. J. Plipton, Comp Phys Comm 271 (2022) 10817. https://doi.org/10.1016/j.cpc.2021.108171

QuantumATK. Viscosity in liquids from molecular dynamics simulations. https://docs.quantumatk.com/tutorials/viscosity_methanol/viscosity_methanol.html#viscosity-in-liquids-from-molecular-dynamics-simulations

M. N. Islam, M. M. Islam, M.N. Yeasmin, J. Chem. l Thermodyn. 36 (2004) 889-893 https://doi.org/10.1016/j.jct.2004.06.004

W. H. Brune. Aqueous Phase Chemistry. Collected Materials for Meteorology 532 – Atmospheric Sciences Penn State 2019