“…Ab initio MD and quantum mechanics/molecular mechanics (QM/MM) simulations, which are based on electronic structure, are computationally expensive and limited to systems of no more than $100 molecules, whereas empirical potential functions can be used to reach larger system sizes into the thousands of molecules. 124 Accordingly, MD simulations have been applied to surfactant systems ranging in complexity from simple surfactant/salt mixtures [125][126][127][128][129][130][131][132][133][134] to multi-component mimics for sea spray aerosol 93,[135][136][137][138][139] and SOA. 140 Quantum chemical methods such as density functional theory (DFT) 141 have also been applied to heterogeneous processes on atmospheric aerosol particles, 142 oen in combination with spectroscopic measurements.…”