Hydrogen Bond Thermodynamics in Aqueous Acid Solutions: A Combined DFT and Classical Force-Field Approach
| Autor: | Bolton Tran, Yusheng Cai, Michael J. Janik, Scott T. Milner |
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| Rok vydání: | 2022 |
| Předmět: | |
| Zdroj: | The Journal of Physical Chemistry A. 126:7382-7398 |
| ISSN: | 1520-5215 1089-5639 |
| Popis: | The thermodynamics of hydrogen bonds in aqueous and acidic solutions significantly impacts the kinetics and thermodynamics of acid reaction chemistry. We utilize in this work a multiscale approach, combining density functional theory (DFT) with classical molecular dynamics (MD) to model hydrogen bond thermodynamics in an acidic solution. Using thermodynamic cycles, we split the solution phase free energy into its gas phase counterpart plus solvation free energies. We validate this DFT/MD approach by calculating the aqueous phase hydrogen bond free energy between two water molecules (H |
| Databáze: | OpenAIRE |
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