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Updated: Jul 30, 2025

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
Published on: May 27, 2018
High energy vibrational excitations of nitromethane in liquid water
Arnau Jurado Romero1, Carles Calero2, Edwin L Sibert3
1Departament de Física, Universitat Politècnica de Catalunya, Barcelona 08034, Spain.
Abstract:
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.
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