Publication date: Oct 14, 2020
Some organic pollutants in snowpack undergo faster photodegradation than in solution. One possible explanation for such effect is that their UV-visible absorption spectra are shifted toward lower energy when the molecules are adsorbed at the air-ice interface. However, such bathochromic shift is difficult to measure experimentally. Here we employ a multiscale/multimodel approach that combines classical and first-principles molecular dynamics, quantum chemical methods and statistical learning to compute the light absorption spectra of two phenolic molecules in different solvation environments at the relevant thermodynamic conditions. Our calculations provide an accurate estimate of the bathochromic shift of the lowest-energy UV-visible absorption band when these molecules are adsorbed at the air-ice interface, and they shed light into its molecular origin.
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|1.2 KiB||Overview of the materials provided|
|170.1 MiB||LAMMPS input files for free energy calculations in solution and on ice and for production runs on ice.|
|127.5 KiB||Input files for TDDFT calculations, reference TDDFT calculations, hydrogen-excluded coordinates for phenol and guaiacol, python scripts for LASSO model developments and examples of calculations.|
|410.3 KiB||CP2K input files used for first-principles MD simulations in solution and on the ice surface and a pdb file for a pre-equilibrated ice slab containing 192 water molecules.|