MultilayerPy (v1.0): A Python-based framework for building, running and optimising kinetic multi-layer models of aerosols and films

Abstract

Abstract. Kinetic multi-layer models of aerosols and films have become the state-of-the-art method of describing complex aerosol processes at particle and film level. We present MultilayerPy: an open-source framework for building, running and optimising kinetic multi-layer models – namely the kinetic multi-layer model of aerosol surface and bulk chemistry (KM-SUB), and the kinetic multi-layer model of gas-particle interactions in aerosols and clouds (KM-GAP). The modular nature of this package allows the user to iterate through various reaction schemes, diffusion regimes and experimental conditions in a systematic way. In this way, models can be customised and the raw model code itself, produced in a readable way by MultilayerPy, is fully customisable. Optimisation to experimental data using local or global optimisation algorithms is included in the package along with the option to carry out statistical sampling and Bayesian inference of model parameters with a Markov Chain Monte Carlo (MCMC) sampler (via the emcee Python package). MultilayerPy abstracts the model building process into separate building blocks, increasing the reproducibility of results and minimising human error. This paper describes the general functionality of MultilayerPy and demonstrates this with use cases based on the oleic acid-ozone heterogeneous reaction system. The tutorials in the source code (written as Jupyter notebooks) and the documentation aim to encourage users to take advantage of this tool, which is intended to be developed in conjunction with the user base.

Night-time oxidation at the air–water interface: co-surfactant effects in binary mixtures

“…29 These mechanisms need to be described together with transport processes occurring in the experimental system to fit our data. Based on the PRA-framework 58–60,69–72 a specific model has been developed for the heterogeneous reaction of a monomolecular organic layer at the air–water interface. 41 This model was applied to the binary mixture without changes: in the binary mixture only one component is deuterated and hence visible to the NR technique.…”