DOI: 10.5281/zenodo.15674939
title: Chemical Templates of the Central molecular Zone

description: # ACES Chemical TemplatesThis dataset contains over 10K models that condition the chemistry of clouds in the Central Molecular Zone, the analysis of which is done extensively in A&A LINK. Each model was simulated using UCLCHEM, an open-source gas-grain framework. Specifically, version v3.4.0 (https://github.com/uclchem/UCLCHEM/releases/tag/v3.4.0), With one important change: MAX_GRAIN_TEMP=30.0 is changed in surfacereactions.f90. For more information on the simulation framework, please visit uclchem.github.io.

# Setup of the dataset.The dataset contains one dataset called `model_df`, which contains the metadata for each of the dataseries within the dataset. The simulation are run in two stages, first stage 1 models are run, which are denoted `collapse`, the final molecular abundances ofthese models is then used for two types of follow up modeling, namely `hotcore` and `cshock`. A more detailed description of these choices can be found in the article.

# Loading the datasets with pandas:Each of the datasets can be loaded using the `pandas` and `pytables` packages: `pandas.read_hdf(...)`. Important to note is that some models did not converge, subsequently their dataseries will be missing from the keys, but it will be listed in the `model_df`. A small script to illustrate the basics is available,  called `ACES_chemical_templates_inspection.py`. A brief description of bot the model dataframe and the runs can be found below: 

# Model_dfThe model_df contains all the metadata, the most important parameters are:- *finalDens* The final density in cm^-3- *initialTemp* The initial temperature in K- *zeta* The cosmic ray ionization rate (CRIR) in terms of galactic CRIR (1e-17) in (s^-1)- *radfield* The UV radiation field in (Habing)- *metallicity* The metallicity of the models, 1.0 is the solar metallicity.- *si_depletion_factor* Factor with which we deplete the initial Silicon fraction- *finalTime* The total simulation time in years- *rout* The radius of the cloud in the chemical model- *baseAv* The outer visual extinction at the edge of the cloud- *initialDens* The initial density- *run_id* The name of this model*- *parent_run_id* If it is hotcore or shock, the name of the parent model- *model_type* The type of model: collapse, hotcore or cshock- *model_index* The index of the protostellar heating function for hotcore models- *freezeFactor* Factor that turns on or off the freezing out of species, it is turned out for stage 2 models.- *shock_vel* The shock velocity in km/s- *bm0* The magnetic parameter for shock models

# run_XXXXXThe models contain the abundances of each of the species at timesteps, the first columns are:- *Time* Simulation time in years, resets for each stage- *Density* The density- *gasTemp* The temperature of the gas- *dustTemp* The temperature of the dust, note it is coupled to the gas temperature- *Av* The visual extinction- *radfield* The strength of the UV radiation field- *zeta* The CRIR- *dstep* The particle index, each series on has one particle, so its constant- *H* The atomic hydrogen fractional abundance (w.r.t hydrogen nuclei)- ... all >400 molecules