Nucleation in molecular and dipolar fluids: Interaction site model

Vicente A Talanquer, David W. Oxtoby

Research output: Contribution to journalArticle

49 Citations (Scopus)

Abstract

We consider the effect of molecular anisotropy and dipole moment on the rate of homogeneous and heterogeneous nucleation of molecular and dipolar fluids. Density functional theory is applied to an interaction site model of molecules composed of two tangent or fused hard spheres interacting through Lennard-Jones and coulombic potentials. Interfacial properties are conditioned by entropy vs energy competition. For nucleation on a charged hard sphere, the calculated rates depend strongly on the size and charge of the central seed. Preferred surface orientations of the dipolar molecules are responsible for nucleation rates differing by several orders of magnitude for charges of different sign.

Original languageEnglish (US)
Pages (from-to)3686-3695
Number of pages10
JournalThe Journal of Chemical Physics
Volume103
Issue number9
StatePublished - 1995
Externally publishedYes

Fingerprint

Nucleation
nucleation
Fluids
fluids
Molecules
Dipole moment
interactions
tangents
Density functional theory
Seed
molecules
seeds
dipole moments
Anisotropy
Entropy
entropy
density functional theory
moments
anisotropy
energy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Nucleation in molecular and dipolar fluids : Interaction site model. / Talanquer, Vicente A; Oxtoby, David W.

In: The Journal of Chemical Physics, Vol. 103, No. 9, 1995, p. 3686-3695.

Research output: Contribution to journalArticle

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