2019/06/03 by Riccardo Dettori, Dettori, Riccardo, Michele Ceriotti +7 · 2 citations
Chemical Engineering · Physics and Astronomy · #Advanced Chemical Physics Studies #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Quantum, superfluid, helium dynamics #Spectroscopy and Quantum Chemical Studies #Thermodynamic properties of mixtures
paper · pdf · doi:10.48550/arxiv.1906.01024
openalex publication_date 2019/06/03 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Infrared pump-probe spectroscopy provides detailed information on the\ndynamics of hydrogen-bonded liquids. Due to dissipation of the absorbed pump\npulse energy, also thermal equilibration dynamics contributes to the observed\nsignal. Disentangling this contribution from the molecular response remains an\nopen challenge. Performing non-equilibrium molecular dynamics simulat ions of\nliquid deuterated methanol, we show that faster molecular vibrational\nrelaxation and slower heat diffusion are decoupled and occur on different\nlength scale. Transient structures of the hydrogen bonding network influence\nthermal relaxation by affecting thermal diffusivity over the length-scale of\nseveral nanometers.\n