High energy vibrational excitations of nitromethane in liquid water
The pathways and timescales of vibrational energy flow in nitromethane are investigated in both gas and condensed phases using classical molecular mechanics, with a particular focus on relaxation in liquid water. We monitor the flow of excess energy deposited in vibrational modes of nitromethane int...
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| Veröffentlicht in: | The Journal of chemical physics 2023-05, Vol.158 (19) |
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| container_title | The Journal of chemical physics |
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| creator | Jurado Romero, Arnau Calero, Carles Sibert, Edwin L. Rey, Rossend |
| description | The pathways and timescales of vibrational energy flow in nitromethane are investigated in both gas and condensed phases using classical molecular mechanics, with a particular focus on relaxation in liquid water. We monitor the flow of excess energy deposited in vibrational modes of nitromethane into the surrounding solvent. A marked energy flux anisotropy is found when nitromethane is immersed in liquid water, with a preferential flow to those water molecules in contact to the nitro group. The factors that permit such anisotropic energy relaxation are discussed, along with the potential implications on the molecule’s non-equilibrium dynamics. In addition, the energy flux analysis allows us to identify the solvent motions responsible for the uptake of solute energy, confirming the crucial role of water librations. Finally, we also show that no anisotropic vibrational energy relaxation occurs when nitromethane is surrounded by argon gas. |
| doi_str_mv | 10.1063/5.0147459 |
| format | Article |
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| ispartof | The Journal of chemical physics, 2023-05, Vol.158 (19) |
| issn | 0021-9606 1089-7690 |
| language | eng |
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| source | American Institute of Physics (AIP) Journals; Alma/SFX Local Collection |
| subjects | Anisotropy Argon Energy flow Libration Nitromethane Solvents Vibration mode Water Water chemistry |
| title | High energy vibrational excitations of nitromethane in liquid water |
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