This zip file contains supplements for the article entitled "Role of black carbon in the formation of primary organic aerosols: Insights from molecular dynamics simulations" authored by Zhou et al. including three different sets of data as follows: data: Data files that contain optimized atomistic configurations of organic molecules adsorbed on nanoparticles are provided. These .xyz files contain the atomic coordinates of the adsorbed organic molecules. The first line in each file contains the total number of atoms, the second line comprises three integers corresponding to the number of molecules, number of atoms in each molecule and number of atoms in the nanoparticle, and each subsequent line contains the atomic species and the three Cartesian coordinates (in Angstrom) for an atom. Please see the PDF in the directory for instructions. code: Sets of Lammps simulation input scripts. video: Supplements demonstrating the formation process of molecular clusters of these simulations.