Gas-liquid nucleation in Lennard-Jones fluids

X. C. Zeng, David W. Oxtoby

Research output: Contribution to journalArticle

247 Citations (Scopus)

Abstract

We have applied a nonclassical density functional theory of nucleation to the gas-liquid and liquid-gas transitions of a Lennard-Jones fluid. For the liquid-to-gas transition (cavitation) deviations from classical theory are extremely large: 15 orders of magnitude in rates. For the gas-to-liquid transition (condensation) the deviations are smaller in magnitude but still systematic. Our nonclassical theory agrees with classical theory in its prediction of the dependence of nucleation rates on supersaturation, but it differs in its prediction of temperature dependence. Good agreement is found between our theory and experiments on condensation nucleation of nonane.

Original languageEnglish (US)
Pages (from-to)4472-4478
Number of pages7
JournalThe Journal of Chemical Physics
Volume94
Issue number6
DOIs
StatePublished - Jan 1 1991

Fingerprint

Nucleation
Gases
nucleation
Fluids
fluids
Liquids
liquids
gases
Condensation
condensation
deviation
nonanes
Supersaturation
supersaturation
cavitation flow
predictions
Cavitation
Density functional theory
density functional theory
temperature dependence

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Gas-liquid nucleation in Lennard-Jones fluids. / Zeng, X. C.; Oxtoby, David W.

In: The Journal of Chemical Physics, Vol. 94, No. 6, 01.01.1991, p. 4472-4478.

Research output: Contribution to journalArticle

Zeng, X. C. ; Oxtoby, David W. / Gas-liquid nucleation in Lennard-Jones fluids. In: The Journal of Chemical Physics. 1991 ; Vol. 94, No. 6. pp. 4472-4478.
@article{e512b70f0a7b49d1bb0a83adf8b2f02c,
title = "Gas-liquid nucleation in Lennard-Jones fluids",
abstract = "We have applied a nonclassical density functional theory of nucleation to the gas-liquid and liquid-gas transitions of a Lennard-Jones fluid. For the liquid-to-gas transition (cavitation) deviations from classical theory are extremely large: 15 orders of magnitude in rates. For the gas-to-liquid transition (condensation) the deviations are smaller in magnitude but still systematic. Our nonclassical theory agrees with classical theory in its prediction of the dependence of nucleation rates on supersaturation, but it differs in its prediction of temperature dependence. Good agreement is found between our theory and experiments on condensation nucleation of nonane.",
author = "Zeng, {X. C.} and Oxtoby, {David W.}",
year = "1991",
month = "1",
day = "1",
doi = "10.1063/1.460603",
language = "English (US)",
volume = "94",
pages = "4472--4478",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "6",

}

TY - JOUR

T1 - Gas-liquid nucleation in Lennard-Jones fluids

AU - Zeng, X. C.

AU - Oxtoby, David W.

PY - 1991/1/1

Y1 - 1991/1/1

N2 - We have applied a nonclassical density functional theory of nucleation to the gas-liquid and liquid-gas transitions of a Lennard-Jones fluid. For the liquid-to-gas transition (cavitation) deviations from classical theory are extremely large: 15 orders of magnitude in rates. For the gas-to-liquid transition (condensation) the deviations are smaller in magnitude but still systematic. Our nonclassical theory agrees with classical theory in its prediction of the dependence of nucleation rates on supersaturation, but it differs in its prediction of temperature dependence. Good agreement is found between our theory and experiments on condensation nucleation of nonane.

AB - We have applied a nonclassical density functional theory of nucleation to the gas-liquid and liquid-gas transitions of a Lennard-Jones fluid. For the liquid-to-gas transition (cavitation) deviations from classical theory are extremely large: 15 orders of magnitude in rates. For the gas-to-liquid transition (condensation) the deviations are smaller in magnitude but still systematic. Our nonclassical theory agrees with classical theory in its prediction of the dependence of nucleation rates on supersaturation, but it differs in its prediction of temperature dependence. Good agreement is found between our theory and experiments on condensation nucleation of nonane.

UR - http://www.scopus.com/inward/record.url?scp=36449000803&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=36449000803&partnerID=8YFLogxK

U2 - 10.1063/1.460603

DO - 10.1063/1.460603

M3 - Article

AN - SCOPUS:36449000803

VL - 94

SP - 4472

EP - 4478

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 6

ER -