CO2 capture is critical to solving global warming. Amine-based solvents are extensively used to chemically absorb CO2. Thus, it is crucial to study the chemical absorption of CO2 by amine-based solvents to better understand and optimize CO2 capture processes. Here, we use quantum computing algorithms to quantify molecular vibrational energies and reaction pathways between CO2 and a simplified amine-based solvent model—NH3. Molecular vibrational properties are important to understanding kinetics of reactions. However, the molecule size correlates with the strength of anharmonicity effect on vibrational properties, which can be challenging to address using classical computing. Quantum computing can help enhance molecular vibrational calculations by including anharmonicity. We implement a variational quantum eigensolver (VQE) algorithm in a quantum simulator to calculate ground state vibrational energies of reactants and products of the CO2 and NH3 reaction. The VQE calculations yield ground vibrational energies of CO2 and NH3 with similar accuracy to classical computing. In the presence of hardware noise, Compact Heuristic for Chemistry (CHC) ansatz with shallower circuit depth performs better than Unitary Vibrational Coupled Cluster. The “Zero Noise Extrapolation” error-mitigation approach in combination with CHC ansatz improves the vibrational calculation accuracy. Excited vibrational states are accessed with quantum equation of motion method for CO2 and NH3. Using quantum Hartree–Fock (HF) embedding algorithm to calculate electronic energies, the corresponding reaction profile compares favorably with Coupled Cluster Singles and Doubles while being more accurate than HF. Our research showcases quantum computing applications in the study of CO2 capture reactions.
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March 2023
Research Article|
March 14 2023
Description of reaction and vibrational energetics of CO2–NH3 interaction using quantum computing algorithms
Manh Tien Nguyen
;
Manh Tien Nguyen
(Data curation, Formal analysis, Investigation, Methodology, Validation, Visualization, Writing – original draft, Writing – review & editing)
1
National Energy Technology laboratory, United States Department of Energy
, Pittsburgh, Pennsylvania 15236, USA
2
Chemical and Materials Engineering Department, University of Kentucky
, Lexington, Kentucky 40506, USA
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Yueh-Lin Lee
;
Yueh-Lin Lee
(Conceptualization, Formal analysis, Methodology, Resources, Supervision, Validation, Writing – review & editing)
1
National Energy Technology laboratory, United States Department of Energy
, Pittsburgh, Pennsylvania 15236, USA
3
NETL Support Contractor
, Pittsburgh, Pennsylvania 15236, USA
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Dominic Alfonso
;
Dominic Alfonso
(Investigation, Methodology, Writing – original draft, Writing – review & editing)
1
National Energy Technology laboratory, United States Department of Energy
, Pittsburgh, Pennsylvania 15236, USA
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Qing Shao
;
Qing Shao
(Resources, Supervision, Writing – review & editing)
2
Chemical and Materials Engineering Department, University of Kentucky
, Lexington, Kentucky 40506, USA
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Yuhua Duan
Yuhua Duan
(Conceptualization, Funding acquisition, Project administration, Resources, Software, Supervision, Writing – review & editing)
1
National Energy Technology laboratory, United States Department of Energy
, Pittsburgh, Pennsylvania 15236, USA
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a)
Author to whom correspondence should be addressed: yuhua.duan@netl.doe.gov
b)
Tel.: 412-386-5771
AVS Quantum Sci. 5, 013801 (2023)
Article history
Received:
December 05 2022
Accepted:
January 30 2023
Citation
Manh Tien Nguyen, Yueh-Lin Lee, Dominic Alfonso, Qing Shao, Yuhua Duan; Description of reaction and vibrational energetics of CO2–NH3 interaction using quantum computing algorithms. AVS Quantum Sci. 1 March 2023; 5 (1): 013801. https://doi.org/10.1116/5.0137750
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