Organic Acids SO3 Reaction

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.

本研究探究了甲酸与三氧化硫在气-水界面的反应，以及次氯酸（HOCl）在水/冰表面的吸附行为。本研究采用CP2K分子动力学模拟软件包完成5组案例的模拟，并以CP2K输出的位置数据为输入，生成了距离、取向、径向分布及氢键相关的后处理结果。本次模拟的5组案例如下：
气-水界面体系：甲酸（FA）离子-水层、FA离子-气相、FA离子-水微滴
HOCl吸附体系：HOCl-水微滴、HOCl-冰面
本数据集公开了CP2K模拟产生的全部输入、输出文件，以及基于位置数据后处理得到的所有分析结果。用户可对全部输入、输出文件及后处理结果进行浏览、检索、查看与下载。部分案例可查看VMD可视化视频及分析图表。作者编写的FORTRAN后处理脚本及详细文档同样可下载并复用。点击「浏览」按钮即可进入数据集浏览器，以查看和下载研究数据与相关软件。数据集浏览器的"How to"链接提供了浏览操作说明，"What is a Case"链接则可查看本研究的更多细节信息。