Data for "Idealized Particle-Resolved Large-Eddy Simulations to Evaluate the Impact of Emissions Spatial Heterogeneity on CCN Activity"

This dateset contains data files necessary to replicate figures from "Idealized Particle-Resolved Large-Eddy Simulations to Evaluate the Impact of Emissions Spatial Heterogeneity on CCN Activity" submitted to Atmospheric Chemistry and Physics.

Within the compressed folder data.zip are two subdirectories, "processed_data" and "spatial-het". The "processed_data" directory contains netCDF files which contain a subset of simulation output used in figure generation. The "spatial-het" subdirectory contains a .csv file with spatial heterogeneity values computed via an exact algorithm of the spatial heterogeneity metric described by Mohebalhojeh et al. 2025. The subdirectory "sh-patterns" contains .csv files for each emissions scenario. Each entry corresponds to a single grid cell over a domain of dimension 100x100 (lateral resolution of the computational domain employed in this paper).

Within scripts.zip are python notebooks for generating figures. Additional python modules are included which contain helper functions for notebooks. Furthermore, a Fortran version of the spatial heterogeneity metric is included alongside shells scripts for creating a python environment in which the code can be compiled and convert into a Python module. Note that the create_env.sh and compile_nsh.sh scripts must be run prior to executing cells in notebooks to make use of the spatial heterogeneity subroutines.

<b>*Note*:</b> New in this V3: During review, a bug regarding vertical diffusion of particles was discovered in WRF-PartMC which necessitated re-running simulations. We present new simulations with diffusion fixed. Furthermore, we have run additional simulations in response to reviewer comments--simulations with emissions turned off at t = 4 h to investigate reversible partitioning and simulations with the RH raised near saturation throughout the domain to model the effects of co-condensation. The README PDF has been updated to reflect changes to the dataset collection. Also, we have added a shell script in scripts_v3.zip which was used to process simulation output and create the data subsets contained in data_v3.zip. Lastly, notebooks were re-run with updated datasets to create manuscript figures and additional plotting routines were added for new figures pertaining to the requested simulations.