Details

Autor(en) / Beteiligte

• Nyquist, Rebecca M.
• Talanquer, Vicente
• Oxtoby, David W.

Titel

Density functional theory of nucleation: A semiempirical approach

Ist Teil von

• The Journal of chemical physics, 1995-07, Vol.103 (3), p.1175-1179

Erscheinungsjahr

1995

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• We present a semiempirical approach to the density functional theory of gas–liquid nucleation, in which the same experimental properties used in classical nucleation theory (equilibrium vapor pressure, liquid density, and surface tension) are used to fit three adjustable parameters in the intermolecular potential. This approach allows direct comparison of nucleation rates with experimental data. Agreement with results on nonane from three different experimental groups is reasonable, although the comparison clearly reveals the scatter in those results and suggests that further experimental measurements by different groups on the same systems would be very valuable. For water and the n-alcohols, this version of density functional theory gives results quite close to classical nucleation theory, implying that it is not a good approximation to describe polar fluids by effective spherically symmetric potentials.