Molecular dynamics simulations of homogeneous nucleation of Lennard-Jones fluid thermostatted by carrier gas

Aktivitet: ExaminationstyperHandledning av annat kunskapsprov (pro gradu, licentiatavhandling)


Molecular dynamics was used to study homogenous non-isothermal vapor-liquid nucleation of Lennard-Jones fluid for varying vapor densities and carrier gas concentrations. Nucleation rates were determined by using the small scale mean first-passage time method. Improved thermalization by adding carrier gas was observed to increase the nucleation rates measurably. Good agreement with previous Monte Carlo and large scale MD studies of similar systems was found. Additionally, the temperatures of the growing clusters were monitored. We observed that scarce amount of carrier gas can lead to cluster temperatures significantly exceeding the bath temperature due to latent heat of condensation. Similarly, sub-critical clusters below the bath temperature were observed to emerge when the density of the nucleating substance was lowered.
Period1 jan. 201818 jan. 2019
ExaminandValtteri Tikkanen
Examination vid