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Updated: Jul 7, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Properties of water and argon clusters developed in supersonic expansions
Martin Klíma1, David Celný1, Jiří Janek1
1Department of Physical Chemistry, University of Chemistry and Technology in Prague, 166 28 Prague 6, Czech Republic.
Abstract:
Using adiabatic molecular dynamics coupled with the fluid dynamics equations, we model nucleation in an expanding beam of water vapor and argon on a microsecond scale. The size distribution of clusters, their temperature, and pickup cross sections in dependence on velocity are investigated and compared to the geometric cross sections and the experiment. The clusters are warmer than the expanding gas because of the time scale of relaxation processes. We also suggest that their translational and rotational kinetic energies are modified due to evaporative cooling. The pickup cross sections determined for the final clusters using molecules of the same kind increase with decreasing velocity, still obeying the (a+bN1/3)2 law.
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