Bathochromic shift in the UV-visible absorption spectra of phenols at ice surfaces: insights from first-principles calculations

Fernanda C. Bononi^1*, Zekun Chen^1*, Ted Hullar^2*, Dario Rocca^3*, Oliviero Andreussi^4*, Cort Anastasio^2*, Davide Donadio^1*

1 Department of Chemistry, University of California, Davis, CA 95616, USA

2 Department of Land, Air and Water Resources, University of California, Davis, CA 95616, USA

3 Université de Lorraine, CNRS, LPTC, F-54000, Nancy, France

4 Department of Physics, University of North Texas, Denton, TX 76203, USA

* Corresponding authors emails: fcbononi@ucdavis.edu, zkuchen@ucdavis.edu, thullar@ucdavis.edu, dariorocca@gmail.com, oliviero.andreussi@unt.edu, canastasio@ucdavis.edu, ddonadio@ucdavis.edu

DOI10.24435/materialscloud:3n-by [version v1]

Publication date: Oct 14, 2020

How to cite this record

Fernanda C. Bononi, Zekun Chen, Ted Hullar, Dario Rocca, Oliviero Andreussi, Cort Anastasio, Davide Donadio, Bathochromic shift in the UV-visible absorption spectra of phenols at ice surfaces: insights from first-principles calculations, Materials Cloud Archive 2020.123 (2020), doi: 10.24435/materialscloud:3n-by.

Description

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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Files

File name	Size	Description
README.txt MD5md5:1259e4cb9d0e3d0f257a4f1ca678cd9d	1.2 KiB	Overview of the materials provided
classical_md.zip MD5md5:0ee6707521df8c4829be77ee6c7c0461	170.1 MiB	LAMMPS input files for free energy calculations in solution and on ice and for production runs on ice.
abs_ML.zip MD5md5:74a020978ac8acf6537c37c9b67a4803	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.
FPMD.zip MD5md5:24b458085707ec6ac65ac8ee6bfea1bc	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.

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Journal reference

F. C. Bononi, Z. Chen, T. Hullar, D. Rocca, O. Andreussi, C. Anastasio, D. Donadio, Journal of Physical Chemistry A (accepted)

Keywords

absorption spectra ice water phenol guaiacol

Version history:

2020.123 (version v1) [This version]	Oct 14, 2020	DOI10.24435/materialscloud:3n-by

Indexed by

materialscloud:2020.123