| Titre : | Butadiene purification using polar solvents : analysis of solution nonideality using data and estimation methods (2008) |
| Auteurs : | Paul M. Mathias, Auteur ; J. Richard Elliott, Auteur ; Andreas Klamt, Auteur |
| Type de document : | Article : texte imprimé |
| Dans : | Industrial & engineering chemistry research (Vol. 47 n°15, Août 2008) |
| Article en page(s) : | p. 4996–5004 |
| Note générale : | Bibliogr. p. 5003-5004 |
| Langues : | Anglais |
| Tags : | Butadiene -- purificationButadiene solventsMolecular simulation |
| Résumé : | The classical problem of 1,3-butadiene recovery from steam cracker C4 hydrocarbons is reconsidered using modern tools of quantum mechanics and molecular simulation. The effectiveness of N,N-dimethylformamide (DMF) and acetonitrile (ACN) to act as extractive-distillation solvents is explored with an emphasis on the predictive capability of various models. The quantum mechanical method of interest is the COSMO-RS method. The chosen molecular simulation method is the SPEADMD model. These methods are compared to conventional methods such as UNIFAC and “thermodynamic intuition”. The COSMO-RS method is found to predict the trends of infinite-dilution activity coefficients quantitatively, but requires a systematic empirical correction to provide accuracy comparable to UNIFAC. It is noted that the COSMO-RS method has a special capability to predict subtle trends. The SPEADMD model is found to provide unique qualitative insights, but requires empirical refinement of the interaction-potential models that is similar to the regression of UNIFAC parameters. This work is intended to serve as an objective framework to evaluate tools—traditional and modern—to predict solution nonideality. |
| En ligne : | http://pubs.acs.org/doi/abs/10.1021/ie070774p |
