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Assessing the reliability of predictive activity coefficient models for molecules consisting of several functional groups

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Assessing the reliability of predictive activity coefficient models for molecules consisting of several functional groups

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Título Assessing the reliability of predictive activity coefficient models for molecules consisting of several functional groups
Autor Gerber, Renan Pereira
Soares, Rafael de Pelegrini
Abstract Currently, the most successful predictive models for activity coefficients are those based on functional groups such as UNIFAC. In contrast, these models require a large amount of experimental data for the determination of their parameter matrix. A more recent alternative is the models based on COSMO, for which only a small set of universal parameters must be calibrated. In this work, a recalibrated COSMO-SAC model was compared with the UNIFAC (Do) model employing experimental infinite dilution activity coefficient data for 2236 non-hydrogen-bonding binary mixtures at different temperatures. As expected, UNIFAC (Do) presented better overall performance, with a mean absolute error of 0.12 ln-units against 0.22 for our COSMO-SAC implementation. However, in cases involving molecules with several functional groups or when functional groups appear in an unusual way, the deviation for UNIFAC was 0.44 as opposed to 0.20 for COSMO-SAC. These results show that COSMO-SAC provides more reliable predictions for multifunctional or more complex molecules, reaffirming its future prospects.
Contido em Brazilian journal of chemical engineering. São Paulo, SP. vol. 30, no. 1 (Jan./Mar. 2013), p. 1-11
Assunto Processos químicos : Otimização
[en] COSMO-SAC
[en] IDAC
[en] MOPAC
[en] Quantum mechanical
[en] UNIFAC
Origem Nacional
Tipo Artigo de periódico
URI http://hdl.handle.net/10183/75900
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