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• W4379376583 abstract "Simulations of carbon dioxide (CO2) in water may aid in understanding the impact of its accumulation in aquatic environments and help advance technologies for carbon capture and utilization (via, e.g., mineralization). Quantum mechanical (QM) simulations based on static molecular models with polarizable continuum solvation poorly reproduce the energetics of CO2 hydration to form carbonic acid in water, independent of the level of QM theory employed. Only with density-functional-theory-based molecular dynamics and rare-event sampling, followed by energy corrections based on embedded correlated wavefunction theory (in conjunction with density functional embedding theory), can a close agreement between theory and experiment be achieved. Such multilevel simulations can serve as benchmarks for simpler, less costly models, giving insight into potential errors of the latter. The strong influence of sampling/averaging over dynamical solvent configurations on the energetics stems from the difference in polarity of both the transition state and product (both polar) versus the reactant (nonpolar). When a solute undergoes a change in polarity during reaction, affecting its interaction with the solvent, careful assessment of the energetic contribution of the solvent response to this change is critical. We show that static models (without structural sampling) that incorporate three explicit water molecules can yield far superior results than models with more explicit water molecules because fewer water molecules yield less configurational artifacts. Static models intelligently incorporating both explicit (molecules directly participating in the reaction) and implicit solvation, along with a proper QM theory, e.g., CCSD(T) for closed-shell systems, can close the accuracy gap between static and dynamic models." @default.
• W4379376583 created "2023-06-06" @default.
• W4379376583 creator A5047503704 @default.
• W4379376583 creator A5090200106 @default.
• W4379376583 date "2023-06-05" @default.
• W4379376583 modified "2023-10-17" @default.
• W4379376583 title "Solvent Dynamics Are Critical to Understanding Carbon Dioxide Dissolution and Hydration in Water" @default.
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• W4379376583 cites W1984999793 @default.
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• W4379376583 cites W1991967257 @default.
• W4379376583 cites W2002947610 @default.
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• W4379376583 cites W2012523318 @default.
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• W4379376583 cites W2023390323 @default.
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• W4379376583 doi "https://doi.org/10.1021/jacs.3c01283" @default.
• W4379376583 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/37272630" @default.
• W4379376583 hasPublicationYear "2023" @default.
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