Quantum-chemical analysis of the processes at the surfaces of Diesel fuel droplets

Sergei Sazhin, V.M. Gun'ko, Rasoul Nasiri

Research output: Contribution to journalArticlepeer-review


The quantum-chemical methods used for describing the processes at the surface of Diesel fuel droplets are summarised. Some results relevant to practical engineering application in Diesel engines, obtained previously, are summarised. Assuming that the droplets are so small that their interaction with individual molecules can be described using the methods of the kinetic gas theory (they can be considered as clusters/nanodrops), it was shown that the evaporation rate depends on partial pressures, temperature, and the sizes and masses of molecules and clusters/nanodrops. The results of the analysis of the collision processes between ndodecane (approximation of Diesel fuel) molecules and clusters/nanodrops, based on the dynamic reaction coordinate (DRC) method, are described. It is concluded that the probability of the attacking molecule sticking to a droplet is maximal if the molecular plane is parallel or almost parallel to the droplet surface. If the kinetic energy of the attacking molecules is high (greater than that corresponding to the boiling temperature) then it is expected that it will scatter and be removed from the cluster/nanodrop surface.
Original languageEnglish
Pages (from-to)405-412
Number of pages8
Publication statusPublished - 23 Oct 2015

Bibliographical note

© 2016. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/


  • Diesel fuel
  • Droplet evaporation
  • Gibbs free energy
  • Evaporation rate
  • Evaporation/condensation coefficient
  • Quantum chemical modelling


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