Refinement and Parametrization of COSMO-RS
Posted on 1998-06-05 - 00:00
The continuum solvation model COSMO and its extension
beyond the dielectric approximation (COSMO-RS) have been carefully parametrized in order to optimally reproduce 642
data points for a variety of properties,
i.e., ΔG of hydration, vapor pressure, and the partition
coefficients for octanol/water, benzene/water, hexane/water, and diethyl ether/water. Two hundred seventeen small to
medium sized neutral molecules, covering
most of the chemical functionality of the elements H, C, N, O, and Cl,
have been considered. An overall
accuracy of 0.4 (rms) kcal/mol for chemical potential differences,
corresponding to a factor of 2 in the
equilibrium constants under consideration, has been achieved. This
was using only a single radius and one
dispersion constant per element and a total number of eight COSMO-RS
inherent parameters. Most of these
parameters were close to their theoretical estimate. The optimized
cavity radii agreed well with the widely
accepted rule of 120% of van der Waals radii. The whole
parametrization was based upon density functional
calculations using DMol/COSMO. As a result of this sound
parametrization, we are now able to calculate
almost any chemical equilibrium in liquid/liquid and vapor/liquid
systems up to an accuracy of a factor 2
without the need of any additional experimental data for solutes or
solvents. This opens a wide range of
applications in physical chemistry and chemical
engineering.
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Klamt, Andreas; Jonas, Volker; Bürger, Thorsten; Lohrenz, John C. W. (2016). Refinement and Parametrization of COSMO-RS. ACS Publications. Collection. https://doi.org/10.1021/jp980017s
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AUTHORS (4)
AK
Andreas Klamt
VJ
Volker Jonas
TB
Thorsten Bürger
JL
John C. W. Lohrenz