Bulletin of the American Physical Society
APS March Meeting 2011
Volume 56, Number 1
Monday–Friday, March 21–25, 2011; Dallas, Texas
Abstract: S1.00170 : Scaling of Nonclassical Nucleation Rates of Methanol
Author:
Nonclassical gradient theory (GT) calculations of nucleation
rates are
presented for methanol, an associating vapor system. The
calculations use
the SAFT-0 equation of state (EOS) that accounts for the effects of
molecular association based on the statistical association fluid
theory
(SAFT). Calculated rates were compared to the experimental rates
of Strey,
et al. [\textit{J. Chem. Phys.} \textbf{1986}, $84$, 2325]. The
GT nucleation rates showed improved $T$
and $S $dependence compared to classical nucleation theory (CNT).
The GT rates
were also improved by factors of 100-1000 compared to CNT.
Despite these
improvements, GT does not describe the reported $T$ and $S$
dependence of the
nucleation rates. To explore this further, the GT and
experimental rates
were analyzed using Hale's scaled model [\textit{J. Chem. Phys.}
\textbf{2005}, $122$, 204509]. This
analysis reveals an inconsistency between the predictions of GT,
which scale
relatively well, and the experimental data, which do not scale.
It also
shows that the measured rate data have an anomalous $T$ and $S$
dependence. A
likely source of this anomaly is the inadequate thermodynamic
data base for
small cluster properties that was used originally to correct the
raw rate
data for the effects of association.
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2011.MAR.S1.170
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