Organic Acids SO3 Reaction

By Jie Zhong

Version 1.0





Computational Chemistry

Principle Investigator (PI)

Jie Zhong

Published on

Feb 17, 2021


In this study, we investigated the reaction of formic acid with SO3 at the air-water interface and the HOCl adsorption on water/ice surfaces. Five cases were simulated using the CP2K molecular dynamics package, with post-processed results generated for distance, orientation, radial distribution, and hydrogen bonding using CP2K position data as input. The five cases are: Air-water interface: Formic Acid (FA) ion water layer FA ion gas phase FA ion water droplet HOCl Adsorption: HOCl water droplet HOCl ice This dataset makes all input and output files from the CP2K simulations publicly available, together with all results generated by position data post-processing. Users can explore, search, view and download all input, output and post-processed results. VMD videos and analytics plots can be viewed for some cases. The FORTRAN post-processing scripts written by the author, along with detailed documentation, are also available for download and reuse. Click the Explore button to access the Dataset Explorer for viewing and downloading study data and software. Instructions for exploration are available at the "How to" link on the Dataset Explorer. More details about the investigation are available at the "What is a Case" link on the Dataset Explorer.

Cite this work

  • Jie Zhong (2021), "Organic Acids SO3 Reaction,"


atmospheric chemical processes, air-water interface, organic acids, SO3, HOCl adsorption