Aerosol Particle Diffusivity in the Free Molecule Regime
Katerina S. Karadima, Dimitris G. Tsalikis, Vlasis G. Mavrantzas, Sotiris E. Pratsinis
TL;DR
This paper studies how tiny aerosol particles move in air using simulations, revealing how their movement differs from traditional models at very small sizes.
Contribution
The study provides new molecular dynamics-derived diffusivity data for nanoparticles below 3 nm, showing deviations from classical models.
Findings
MD simulations show diffusivity deviations from classical equations for particles below 3 nm.
Below 3 nm, MD results align with experimentally based gas diffusivity equations.
Above 5 nm, MD results match classical Epstein and SCM equations.
Abstract
The aerosol nanoparticle (NP) diffusivity in the crossover regime from molecules to tiny (<5 nm) NPs is still in question despite the prime significance of this regime for nanotechnology as well as for aerosol fundamentals: nucleation rate, transport, coagulation, and condensation in the free molecular regime. Experiments in the past have attempted to address this regime by employing micron-sized particles and operating at low pressures to attain the large Knudsen numbers (Kn > 10), characteristic for this regime. However, such efforts miss the atomic level interactions between aerosol particles and surrounding gas molecules. Such interactions are dominant at the low end of the nanoscale. Here, diffusion coefficients of tiny (from 0.4 to about 7 nm in diameter) fullerene and silica particles in air are obtained by molecular dynamics (MD) simulations wherein both particles and gas…
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Taxonomy
Topicsnanoparticles nucleation surface interactions · Atmospheric chemistry and aerosols · Gas Dynamics and Kinetic Theory