ClusterIn: Molecular cluster dynamics plugin for aerosol models

ClusterIn is an add-on for aerosol microphysics models for explicitly simulating the dynamics of particle formation from vapors. The plugin can be applied in computationally light-weight box and trajectory models to provide a detailed representation of molecular cluster kinetics and vapor-cluster-aerosol interactions instead of applying simplified nucleation rates. Effectively, ClusterIn is an extension of the aerosol model down to molecular sizes, in this way enabling the simulation of the whole nanoparticle size distribution from vapor molecules and molecular clusters to larger aerosols. ClusterIn can be applied for any chemical compounds and their mixtures as long as there is input data (in practice quantum chemical data for cluster thermochemistry).

This repository contains the ClusterIn plugin, input files for an example cluster chemistry, tools for generating input files for arbitrary cluster sets, and a technical manual for coupling the plugin to a host model. Cluster equations are generated by the ACDC code, and information on contructing cluster sets can be found in the ACDC technical manual and quick guide.

Citation

If you use the codes provided in this repository in any study, please cite at least one of the following works:

• This repository (https://github.com/tolenius/ClusterIn)
• Olenius and Roldin: Role of gas–molecular cluster–aerosol dynamics in atmospheric new-particle formation, Sci. Rep. 12, 10135 (2022), DOI:10.1038/s41598-022-14525-y

License

This project is licensed under the terms of the GNU General Public License v3.0, as provided with this repository.

Note that the repository contains some external routines (namely the ACDC cluster equation generator and the VODE differential equation solver). The original licenses or acknowledgements of such routines, if not the same as the ClusterIn license, are found in the same folder where the routine source code is located and must not be separated from the source code.

Prerequisites

ClusterIn requires the following software:

• Perl
• Fortran

Authors

Code developer: Tinja Olenius (tinja.olenius@alumni.helsinki.fi)