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COSMO-RS-based screening of ionic liquids as green solvents in denitrification studies / R. Anantharaj in Industrial & engineering chemistry research, Vol. 49 N° 18 (Septembre 2010) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 49 N° 18 (Septembre 2010) . - pp. 8705–8725 Titre : COSMO-RS-based screening of ionic liquids as green solvents in denitrification studies Type de document : texte imprimé Auteurs : R. Anantharaj, Auteur ; Tamal Banerjee, Auteur Année de publication : 2010 Article en page(s) : pp. 8705–8725 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Ionic  liquids Résumé : Five- and six-membered heteroaromatic nitrogen compounds play an inhibiting role in the hydrodesulfurization of diesel oil. In this work, the ionic liquids (ILs) are used as green solvents to remove such compounds by liquid−liquid extraction (LLE). Approximately 168 ILs comprising cations which include 1-ethyl-3-methylimidaozlium [EMIM], 1-ethylpyridinium [EPY], 1-ethyl-1-methyl pyrrolidinium [EPYRO], 1-ethyl-1-methylpiperidinium [EMPIP], 4-ethyl-4-methyl morpholinium [EMMOR], and 1,2,4-trimethylpyrazolium[TMPYZO] combined with 26 anions were investigated in this work. The infinite dilution activity coefficient (IDAC) was predicted through the conductor-like screening model for real solvents (COSMO-RS) model in order to screen the potential solvents. Initially the model was benchmarked via IDAC and LLE predictions. LLE was predicted for four reported ternary systems in which a nitrogen heterocycle was one of the compounds. The average root-mean-square deviation (rmsd) obtained was 10%. The IDAC values were predicted for pyridine in two ionic liquids, namely [BMIM][BF4] and [EMIM][TOS], with a root-mean-square (rms) error of 8%. Thereafter the selectivity, capacity, and performance index at infinite dilution were calculated to evaluate the performance. It was found that the five-membered nitrogen species having high delocalized electron density possessed 3 orders of magnitude higher selectivity than the six-membered nitrogen species. For the five-membered ring structures, the selectivity was found to follow the order [EPYRO] > [EMPIP] > [EPY] > [EMMOR] > [EMIM] > [TMPYZO]. For the six-membered heterocycle, it followed the order [EPY] > [EMMOR] > [EPYRO] > [EMPIP] > [EMIM] > [TMPYZO]. Irrespective of nitrogen heterocycle, anions such as thiocyanate [SCN] and acetate [Ac] gave high values of selectivity. In general cations without aromatic rings such as [EPYRO], [EMPIP], and [EMMOR] gave higher selectivity and capacity irrespective of the nitrogen heterocycle. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie901341k [article] COSMO-RS-based screening of ionic liquids as green solvents in denitrification studies [texte imprimé] / R. Anantharaj, Auteur ; Tamal Banerjee, Auteur . - 2010 . - pp. 8705–8725. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 49 N° 18 (Septembre 2010) . - pp. 8705–8725 Mots-clés : Ionic  liquids Résumé : Five- and six-membered heteroaromatic nitrogen compounds play an inhibiting role in the hydrodesulfurization of diesel oil. In this work, the ionic liquids (ILs) are used as green solvents to remove such compounds by liquid−liquid extraction (LLE). Approximately 168 ILs comprising cations which include 1-ethyl-3-methylimidaozlium [EMIM], 1-ethylpyridinium [EPY], 1-ethyl-1-methyl pyrrolidinium [EPYRO], 1-ethyl-1-methylpiperidinium [EMPIP], 4-ethyl-4-methyl morpholinium [EMMOR], and 1,2,4-trimethylpyrazolium[TMPYZO] combined with 26 anions were investigated in this work. The infinite dilution activity coefficient (IDAC) was predicted through the conductor-like screening model for real solvents (COSMO-RS) model in order to screen the potential solvents. Initially the model was benchmarked via IDAC and LLE predictions. LLE was predicted for four reported ternary systems in which a nitrogen heterocycle was one of the compounds. The average root-mean-square deviation (rmsd) obtained was 10%. The IDAC values were predicted for pyridine in two ionic liquids, namely [BMIM][BF4] and [EMIM][TOS], with a root-mean-square (rms) error of 8%. Thereafter the selectivity, capacity, and performance index at infinite dilution were calculated to evaluate the performance. It was found that the five-membered nitrogen species having high delocalized electron density possessed 3 orders of magnitude higher selectivity than the six-membered nitrogen species. For the five-membered ring structures, the selectivity was found to follow the order [EPYRO] > [EMPIP] > [EPY] > [EMMOR] > [EMIM] > [TMPYZO]. For the six-membered heterocycle, it followed the order [EPY] > [EMMOR] > [EPYRO] > [EMPIP] > [EMIM] > [TMPYZO]. Irrespective of nitrogen heterocycle, anions such as thiocyanate [SCN] and acetate [Ac] gave high values of selectivity. In general cations without aromatic rings such as [EPYRO], [EMPIP], and [EMMOR] gave higher selectivity and capacity irrespective of the nitrogen heterocycle. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie901341k

Multicomponent vapor – liquid – liquid equilibrium prediction using an a priori segment based model / Debashis Kundu in Industrial & engineering chemistry research, Vol. 50 N° 24 (Décembre 2011) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 50 N° 24 (Décembre 2011) . - pp 14090–14096 Titre : Multicomponent vapor – liquid – liquid equilibrium prediction using an a priori segment based model Type de document : texte imprimé Auteurs : Debashis Kundu, Auteur ; Tamal Banerjee, Auteur Année de publication : 2012 Article en page(s) : pp 14090–14096 Note générale : Chimie industrielle Langues : Anglais (eng) Mots-clés : Vapor  Liquid Résumé : An isobaric vapor–liquid–liquid equilibrium of eight hydrocarbon systems (seven ternary and one quaternary) has been predicted by equilibrium relations and flash relations. COSMO-SAC, a variant of the COSMO-RS model has been used to calculate the activity coefficients. For the prediction of VLLE, two approaches have been adopted. A modified Rachford–Rice algorithm was used in the equilibrium approach and the Henley–Rosen algorithm for the three phase flash calculation to predict the composition via the flash approach. Overall, the average root-mean-square deviation (rmsd) in the organic phase composition using the equilibrium approach for all the systems taken together is 10.67%. The rmsd values of 7.45% in the aqueous phase and 3.26% in the vapor phase were reported via equilibrium relations. The flash algorithm when applied for two systems, namely, water + 1-propanol + di-n-propyl ether and water + 2-propanol + di-iso-propyl ether, gave an overall average rmsd in the organic phase to be 19.17%, 4.03% in the aqueous phase, and 5.84% in vapor phase. DEWEY : 660 ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie201864y [article] Multicomponent vapor – liquid – liquid equilibrium prediction using an a priori segment based model [texte imprimé] / Debashis Kundu, Auteur ; Tamal Banerjee, Auteur . - 2012 . - pp 14090–14096. Chimie industrielle Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 50 N° 24 (Décembre 2011) . - pp 14090–14096 Mots-clés : Vapor  Liquid Résumé : An isobaric vapor–liquid–liquid equilibrium of eight hydrocarbon systems (seven ternary and one quaternary) has been predicted by equilibrium relations and flash relations. COSMO-SAC, a variant of the COSMO-RS model has been used to calculate the activity coefficients. For the prediction of VLLE, two approaches have been adopted. A modified Rachford–Rice algorithm was used in the equilibrium approach and the Henley–Rosen algorithm for the three phase flash calculation to predict the composition via the flash approach. Overall, the average root-mean-square deviation (rmsd) in the organic phase composition using the equilibrium approach for all the systems taken together is 10.67%. The rmsd values of 7.45% in the aqueous phase and 3.26% in the vapor phase were reported via equilibrium relations. The flash algorithm when applied for two systems, namely, water + 1-propanol + di-n-propyl ether and water + 2-propanol + di-iso-propyl ether, gave an overall average rmsd in the organic phase to be 19.17%, 4.03% in the aqueous phase, and 5.84% in vapor phase. DEWEY : 660 ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie201864y

Quantum chemical based screening of ionic liquids for the extraction of phenol from aqueous solution / Sidhartha Mohanty in Industrial & engineering chemistry research, Vol. 49 N° 6 (Mars 2010) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 49 N° 6 (Mars 2010) . - pp. 2916–2925 Titre : Quantum chemical based screening of ionic liquids for the extraction of phenol from aqueous solution Type de document : texte imprimé Auteurs : Sidhartha Mohanty, Auteur ; Tamal Banerjee, Auteur ; Kaustubha Mohanty, Auteur Année de publication : 2010 Article en page(s) : pp. 2916–2925 Note générale : Industrial Chemistry Langues : Anglais (eng) Mots-clés : Screening--Chemical--Quantum--Liquids--Ionic--Phenol--Aqueous  Solution Résumé : Room-temperature ionic liquids (ILs), because of their various advantages, are superior extractants than the traditional volatile organic solvents (VOCs) used for liquid−liquid extraction. This work reports the judicious screening of various ILs for the extraction of phenol from aqueous solutions. A quantum chemical based “conductor-like screening model for real solvents” (COSMO-RS) is used for the prediction of selectivity of phenol in aqueous medium at infinite dilution. A combination of 16 cations and 26 anions, which resulted in 416 possible ILs, is used to determine the best extractant for the removal of phenol from aqueous solutions. During the screening process, [TBTDP] and [OMIM] gave the highest selectivity among the phosphonium and imidazolium based cations, respectively. Similarly, the favorable anions are those where no sterical shielding effect around their charge centers exists, such as [CH3SO3], [OAc], [Cl], and [Br]. The best IL screened is [OMIM][Dec], which gave the highest selectivity of 111. Note de contenu : Bibiogr. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie901684q [article] Quantum chemical based screening of ionic liquids for the extraction of phenol from aqueous solution [texte imprimé] / Sidhartha Mohanty, Auteur ; Tamal Banerjee, Auteur ; Kaustubha Mohanty, Auteur . - 2010 . - pp. 2916–2925. Industrial Chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 49 N° 6 (Mars 2010) . - pp. 2916–2925 Mots-clés : Screening--Chemical--Quantum--Liquids--Ionic--Phenol--Aqueous  Solution Résumé : Room-temperature ionic liquids (ILs), because of their various advantages, are superior extractants than the traditional volatile organic solvents (VOCs) used for liquid−liquid extraction. This work reports the judicious screening of various ILs for the extraction of phenol from aqueous solutions. A quantum chemical based “conductor-like screening model for real solvents” (COSMO-RS) is used for the prediction of selectivity of phenol in aqueous medium at infinite dilution. A combination of 16 cations and 26 anions, which resulted in 416 possible ILs, is used to determine the best extractant for the removal of phenol from aqueous solutions. During the screening process, [TBTDP] and [OMIM] gave the highest selectivity among the phosphonium and imidazolium based cations, respectively. Similarly, the favorable anions are those where no sterical shielding effect around their charge centers exists, such as [CH3SO3], [OAc], [Cl], and [Br]. The best IL screened is [OMIM][Dec], which gave the highest selectivity of 111. Note de contenu : Bibiogr. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie901684q