We
present a combined molecular dynamics (MD) and classical nucleation
theory (CNT) approach to address many issues regarding the nucleation
of inorganic aerosols. By taking parameters from MD simulations, we
find the CNT predicts fairly reasonable free-energy profiles for the
hygroscopic nucleation of aerosols. Moreover, we find that the ionization
of sulfates can play a key role in stabilizing aqueous clusters and
that both the size of the critical nucleus and the nucleation barrier
can be significantly lowered by the H2SO4 and
NH4HSO4, whereas the effect of NH3 on nucleation is negligible. NH4HSO4 provides
stronger enhancement effect to aerosol formation than H2SO4. In view of the consistency between the theoretical
prediction and experimental observation, the combination of MD simulation
and CNT appears to be a valuable approach to gain deeper understanding
of how aerosol nucleation is affected by different chemical species.
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