Mode-specific energy absorption by solvent molecules during CO2 vibrational cooling

Abstract

Non-equilibrium molecular dynamics (NEMD) simulations of energy transfer from vibrationally excited CO2 to CCl4 and CH2Cl2 solvent molecules are performed to identify the efficiency of different energy pathways into the solvent bath. Studying in detail the work performed by the vibrationally excited solute on the different solvent degrees of freedom, it is shown that vibration-to-vibration (V-V) processes are strongly dominant and controlled by those accepting modes which are close in frequency to the CO2 bend and symmetric stretch vibration.