• norsk
    • English
  • norsk 
    • norsk
    • English
  • Logg inn
Vis innførsel 
  •   Hjem
  • Øvrige samlinger
  • Publikasjoner fra CRIStin - NTNU
  • Vis innførsel
  •   Hjem
  • Øvrige samlinger
  • Publikasjoner fra CRIStin - NTNU
  • Vis innførsel
JavaScript is disabled for your browser. Some features of this site may not work without it.

Tolman lengths and rigidity constants from free-energy functionals – General expressions and comparison of theories

Rehner, Philipp; Aasen, Ailo; Wilhelmsen, Øivind
Journal article, Peer reviewed
Accepted version
Thumbnail
Åpne
Rehner (371.9Kb)
Permanent lenke
http://hdl.handle.net/11250/2636989
Utgivelsesdato
2019
Metadata
Vis full innførsel
Samlinger
  • Institutt for energi og prosessteknikk [2712]
  • Publikasjoner fra CRIStin - NTNU [21000]
Originalversjon
10.1063/1.5135288
Sammendrag
The leading order terms in a curvature expansion of the surface tension, the Tolman length (first order), and rigidities (second order) have been shown to play an important role in the description of nucleation processes. This work presents general and rigorous expressions to compute these quantities for any nonlocal density functional theory (DFT). The expressions hold for pure fluids and mixtures, and reduce to the known expressions from density gradient theory (DGT). The framework is applied to a Helmholtz energy functional based on the perturbed chain polar statistical associating fluid theory (PCP-SAFT) and is used for an extensive investigation of curvature corrections for pure fluids and mixtures. Predictions from the full DFT are compared to two simpler theories: predictive density gradient theory (pDGT), that has a density and temperature dependent influence matrix derived from DFT, and DGT, where the influence parameter reproduces the surface tension as predicted from DFT. All models are based on the same equation of state and predict similar Tolman lengths and spherical rigidities for small molecules, but the deviations between DFT and DGT increase with chain length for the alkanes. For all components except water, we find that DGT underpredicts the value of the Tolman length, but overpredicts the value of the spherical rigidity. An important basis for the calculation is an accurate prediction of the planar surface tension. Therefore, further work is required to accurately extract Tolman lengths and rigidities of alkanols, because DFT with PCP-SAFT does not accurately predict surface tensions of these fluids.
 
Tolman lengths and rigidity constants from free-energy functionals – General expressions and comparison of theories
 
Utgiver
AIP Publishing
Tidsskrift
Journal of Chemical Physics

Kontakt oss | Gi tilbakemelding

Personvernerklæring
DSpace software copyright © 2002-2019  DuraSpace

Levert av  Unit
 

 

Bla i

Hele arkivetDelarkiv og samlingerUtgivelsesdatoForfattereTitlerEmneordDokumenttyperTidsskrifterDenne samlingenUtgivelsesdatoForfattereTitlerEmneordDokumenttyperTidsskrifter

Min side

Logg inn

Statistikk

Besøksstatistikk

Kontakt oss | Gi tilbakemelding

Personvernerklæring
DSpace software copyright © 2002-2019  DuraSpace

Levert av  Unit