Gradient Theory of Nucleation in Polar Fluids

Abdalla Obeidat; Gerald Wilemski

doi:10.1016/j.atmosres.2006.02.005

Gradient Theory of Nucleation in Polar Fluids

Abdalla Obeidat
, Gerald Wilemski

Physics

Research output: Contribution to journal › Article › peer-review

Abstract

Gradient theory (GT), a form of density functional theory (DFT), was applied to water, methanol, and ethanol using the cubic perturbed hard body (CPHB) equation of state (EOS). Compared to the standard form of classical nucleation theory (CNT), the GT results for water showed an improved temperature dependence, but the supersaturation dependence was slightly poorer. GT and several forms of CNT were also found to be in good agreement with a single high T molecular dynamics rate for TIP4P water. The rates predicted by GT for methanol and ethanol were improved by several orders of magnitude compared to CNT, but no improvement in the predicted temperature dependence of the rates was found.

Original language	American English
Journal	Atmospheric Research
DOIs	https://doi.org/10.1016/j.atmosres.2006.02.005
State	Published - Jun 1 2006

Keywords

Alcohol
Ethanol
Gradient Theory
Methanol
Unary Nucleation
Water

Disciplines

Physics

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https://doi.org/10.1016/j.atmosres.2006.02.005

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title = "Gradient Theory of Nucleation in Polar Fluids",

abstract = " Gradient theory (GT), a form of density functional theory (DFT), was applied to water, methanol, and ethanol using the cubic perturbed hard body (CPHB) equation of state (EOS). Compared to the standard form of classical nucleation theory (CNT), the GT results for water showed an improved temperature dependence, but the supersaturation dependence was slightly poorer. GT and several forms of CNT were also found to be in good agreement with a single high T molecular dynamics rate for TIP4P water. The rates predicted by GT for methanol and ethanol were improved by several orders of magnitude compared to CNT, but no improvement in the predicted temperature dependence of the rates was found.",

keywords = "Alcohol, Ethanol, Gradient Theory, Methanol, Unary Nucleation, Water",

author = "Abdalla Obeidat and Gerald Wilemski",

year = "2006",

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day = "1",

doi = "10.1016/j.atmosres.2006.02.005",

language = "American English",

journal = "Atmospheric Research",

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TY - JOUR

T1 - Gradient Theory of Nucleation in Polar Fluids

AU - Obeidat, Abdalla

AU - Wilemski, Gerald

PY - 2006/6/1

Y1 - 2006/6/1

N2 - Gradient theory (GT), a form of density functional theory (DFT), was applied to water, methanol, and ethanol using the cubic perturbed hard body (CPHB) equation of state (EOS). Compared to the standard form of classical nucleation theory (CNT), the GT results for water showed an improved temperature dependence, but the supersaturation dependence was slightly poorer. GT and several forms of CNT were also found to be in good agreement with a single high T molecular dynamics rate for TIP4P water. The rates predicted by GT for methanol and ethanol were improved by several orders of magnitude compared to CNT, but no improvement in the predicted temperature dependence of the rates was found.

AB - Gradient theory (GT), a form of density functional theory (DFT), was applied to water, methanol, and ethanol using the cubic perturbed hard body (CPHB) equation of state (EOS). Compared to the standard form of classical nucleation theory (CNT), the GT results for water showed an improved temperature dependence, but the supersaturation dependence was slightly poorer. GT and several forms of CNT were also found to be in good agreement with a single high T molecular dynamics rate for TIP4P water. The rates predicted by GT for methanol and ethanol were improved by several orders of magnitude compared to CNT, but no improvement in the predicted temperature dependence of the rates was found.

KW - Alcohol

KW - Ethanol

KW - Gradient Theory

KW - Methanol

KW - Unary Nucleation

KW - Water

UR - https://scholarsmine.mst.edu/phys_facwork/75

UR - https://doi.org/10.1016/j.atmosres.2006.02.005

U2 - 10.1016/j.atmosres.2006.02.005

DO - 10.1016/j.atmosres.2006.02.005

M3 - Article

JO - Atmospheric Research

JF - Atmospheric Research

ER -

Gradient Theory of Nucleation in Polar Fluids

Abstract

Keywords

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