Articles | Volume 22, issue 9
https://doi.org/10.5194/acp-22-5943-2022
https://doi.org/10.5194/acp-22-5943-2022
Research article
 | 
05 May 2022
Research article |  | 05 May 2022

Enhanced photodegradation of dimethoxybenzene isomers in/on ice compared to in aqueous solution

Ted Hullar, Theo Tran, Zekun Chen, Fernanda Bononi, Oliver Palmer, Davide Donadio, and Cort Anastasio

Data sets

Enhanced photodegradation of dimethoxybenzene isomers in/on ice compared to in aqueous solution (https://archive.materialscloud.org/record/2022.54) Ted Hullar, Theo Tran, Zekun Chen, Fernanda C. Bononi, Oliver Palmer, Davide Donadio, and Cort Anastasio https://doi.org/10.24435/materialscloud:q7-yg

Model code and software

Advanced capabilities for materials modelling with QUANTUM ESPRESSO (https://www.quantum-espresso.org) P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R. A. DiStasio Jr., A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H.-Y. Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N. L. Nguyen, H.-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A. P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, and S. Baroni https://doi.org/10.1088/1361-648X/aa8f79

Continuum Embeddings in Condensed-Matter Simulations (http://www.quantum-environ.org/) O. Andreussi and G. Fisicaro https://doi.org/10.1002/qua.25725

QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach (https://www.cp2k.org/) Joost VandeVondele, Matthias Krack, Fawzi Mohamed, Michele Parrinello, Thomas Chassaing, and Jürg Hutter https://doi.org/10.1016/j.cpc.2004.12.014

Fast Parallel Algorithms for Short-Range Molecular Dynamics (https://www.lammps.org/) Steve Plimpton https://doi.org/10.1006/jcph.1995.1039

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Short summary
Chemicals are commonly found in snowpacks throughout the world and may be degraded by sunlight; some previous research has reported faster decay rates for chemicals on the surface of snow and ice compared to in water. We found photodegradation on snow can be as much as 30 times faster than in solution for the three dimethoxybenzene isomers. Our computational modeling found light absorbance by dimethoxybenzenes increases on the snow surface, but this only partially explains the decay rate.
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