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13C NMR studies on the dissolution mechanisms of carbon dioxide in amine-containing aqueous solvents at high pressures toward an integrated coal gasification combined cycle−carbon capture and storage process / Kin-ya Tomizaki in Industrial & engineering chemistry research, Vol. 49 N° 3 (Fevrier 2010) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 49 N° 3 (Fevrier 2010) . - pp. 1222–1228 Titre : 13C NMR studies on the dissolution mechanisms of carbon dioxide in amine-containing aqueous solvents at high pressures toward an integrated coal gasification combined cycle−carbon capture and storage process Type de document : texte imprimé Auteurs : Kin-ya Tomizaki, Auteur ; Mitsuhiro Kanakubo, Auteur ; Hiroshi Nanjo, Auteur ; Shinkichi Shimizu, Auteur ; Masami Onoda, Auteur Année de publication : 2010 Article en page(s) : pp. 1222–1228 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : 13C  NMR--Studies--Dissolution  Mechanisms--Carbon  Dioxide--Amine-Containing--Aqueous  Solvents--High  Pressures  toward--Integrated  Coal  Gasification  Combined--Cycle−Carbon--Capture--Storage  Process Résumé : Carbon dioxide (CO2) capture and storage (CCS) technology has emerged and become a promising tool for the control of greenhouse gas emissions. CCS is applicable to the integrated coal gasification combined cycle (IGCC) equipped with a water-gas shift reaction (IGCC−CCS). In our previous studies, we obtained novel chemical absorbents suitable for IGCC−CCS and examined vapor−liquid equilibria of the absorbents. However, the mechanisms of dissolution of pressurized CO2 into the solvents (e.g., determination of the fractions of CO2 absorbed chemically and physically under high CO2 pressure conditions) were not clear, even though this information is very important for estimation of the energy requirements for the CCS process. We examined the usefulness of 13C NMR spectroscopy to determine CO2 solubility and the components of inorganic carbon species (bicarbonate/carbonate and molecular CO2) in six different amine-containing aqueous solvents, at temperatures ranging from 40 to 70 °C and CO2 pressures ranging from 0.5 to 4 MPa. We found that (i) the amounts of CO2 physically absorbed into the solvents increased with increasing CO2 pressure and comprised 15−30% of the total CO2 in all the solvents at 40 °C and 4 MPa, and (ii) the solubility determined by 13C NMR spectroscopic and vapor−liquid equilibrium measurements were in good agreement over the CO2 pressure range examined. The results indicate that we could not only obtain CO2 solubility data but also identify the inorganic carbon species in the solvents by quantitative 13C NMR spectroscopy. Note de contenu : Bibiogr. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie900870w [article] 13C NMR studies on the dissolution mechanisms of carbon dioxide in amine-containing aqueous solvents at high pressures toward an integrated coal gasification combined cycle−carbon capture and storage process [texte imprimé] / Kin-ya Tomizaki, Auteur ; Mitsuhiro Kanakubo, Auteur ; Hiroshi Nanjo, Auteur ; Shinkichi Shimizu, Auteur ; Masami Onoda, Auteur . - 2010 . - pp. 1222–1228. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 49 N° 3 (Fevrier 2010) . - pp. 1222–1228 Mots-clés : 13C  NMR--Studies--Dissolution  Mechanisms--Carbon  Dioxide--Amine-Containing--Aqueous  Solvents--High  Pressures  toward--Integrated  Coal  Gasification  Combined--Cycle−Carbon--Capture--Storage  Process Résumé : Carbon dioxide (CO2) capture and storage (CCS) technology has emerged and become a promising tool for the control of greenhouse gas emissions. CCS is applicable to the integrated coal gasification combined cycle (IGCC) equipped with a water-gas shift reaction (IGCC−CCS). In our previous studies, we obtained novel chemical absorbents suitable for IGCC−CCS and examined vapor−liquid equilibria of the absorbents. However, the mechanisms of dissolution of pressurized CO2 into the solvents (e.g., determination of the fractions of CO2 absorbed chemically and physically under high CO2 pressure conditions) were not clear, even though this information is very important for estimation of the energy requirements for the CCS process. We examined the usefulness of 13C NMR spectroscopy to determine CO2 solubility and the components of inorganic carbon species (bicarbonate/carbonate and molecular CO2) in six different amine-containing aqueous solvents, at temperatures ranging from 40 to 70 °C and CO2 pressures ranging from 0.5 to 4 MPa. We found that (i) the amounts of CO2 physically absorbed into the solvents increased with increasing CO2 pressure and comprised 15−30% of the total CO2 in all the solvents at 40 °C and 4 MPa, and (ii) the solubility determined by 13C NMR spectroscopic and vapor−liquid equilibrium measurements were in good agreement over the CO2 pressure range examined. The results indicate that we could not only obtain CO2 solubility data but also identify the inorganic carbon species in the solvents by quantitative 13C NMR spectroscopy. Note de contenu : Bibiogr. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie900870w

Heats of reaction and vapor−liquid equilibria of novel chemical absorbents for absorption/recovery of pressurized carbon dioxide in integrated coal gasification combined cycle−carbon capture and storage process / Kin-ya Tomizaki in Industrial & engineering chemistry research, Vol. 49 N° 3 (Fevrier 2010) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 49 N° 3 (Fevrier 2010) . - pp. 1214–1221 Titre : Heats of reaction and vapor−liquid equilibria of novel chemical absorbents for absorption/recovery of pressurized carbon dioxide in integrated coal gasification combined cycle−carbon capture and storage process Type de document : texte imprimé Auteurs : Kin-ya Tomizaki, Auteur ; Shinkichi Shimizu, Auteur ; Masami Onoda, Auteur ; Yuichi Fujioka, Auteur Année de publication : 2010 Article en page(s) : pp. 1214–1221 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Heats  of  Reaction  and  Vapor−Liquid  Equilibria  of  Novel  Chemical  Absorbents--Absorption--Recovery--Pressurized--Carbon  Dioxide--Integrated--Gasification--Combined--Cycle−Carbon--Capture--Storage--Process Résumé : There has been increased interest in the development of innovative carbon dioxide (CO2) capture and storage (CCS) applicable to the integrated coal gasification combined cycle (IGCC) equipped with a water−gas shift reaction, to reduce greenhouse gas emissions to almost zero (IGCC-CCS). We studied the heats of reaction (ΔHr) and vapor−liquid equilibria for N-methyldiethanolamine and novel absorbents [1,2-dimethylimidazole, 2-methylimidazole, 1-methylimidazole, imidazole, and 4-(2-hydroxyethyl)morpholine] obtained by the pKa-based screening method in our previous work and found a proportional relationship between pKa and ΔHr values. This allows estimation of ΔHr values by measuring their pKa. Measurements of vapor−liquid equilibria of novel absorbents provided important information on the CO2 capacity per absorption/recovery cycle. 1,2-Dimethylimidazole and 4-(2-hydroxyethyl)morpholine would be nominated as candidates suitable to absorb/recover CO2 with partial pressures at 1.6 MPa or higher without loss of a CO2 pressure level, resulting in saving CO2 compression energy in the CCS process. Note de contenu : Bibiogr. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie9007776 [article] Heats of reaction and vapor−liquid equilibria of novel chemical absorbents for absorption/recovery of pressurized carbon dioxide in integrated coal gasification combined cycle−carbon capture and storage process [texte imprimé] / Kin-ya Tomizaki, Auteur ; Shinkichi Shimizu, Auteur ; Masami Onoda, Auteur ; Yuichi Fujioka, Auteur . - 2010 . - pp. 1214–1221. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 49 N° 3 (Fevrier 2010) . - pp. 1214–1221 Mots-clés : Heats  of  Reaction  and  Vapor−Liquid  Equilibria  of  Novel  Chemical  Absorbents--Absorption--Recovery--Pressurized--Carbon  Dioxide--Integrated--Gasification--Combined--Cycle−Carbon--Capture--Storage--Process Résumé : There has been increased interest in the development of innovative carbon dioxide (CO2) capture and storage (CCS) applicable to the integrated coal gasification combined cycle (IGCC) equipped with a water−gas shift reaction, to reduce greenhouse gas emissions to almost zero (IGCC-CCS). We studied the heats of reaction (ΔHr) and vapor−liquid equilibria for N-methyldiethanolamine and novel absorbents [1,2-dimethylimidazole, 2-methylimidazole, 1-methylimidazole, imidazole, and 4-(2-hydroxyethyl)morpholine] obtained by the pKa-based screening method in our previous work and found a proportional relationship between pKa and ΔHr values. This allows estimation of ΔHr values by measuring their pKa. Measurements of vapor−liquid equilibria of novel absorbents provided important information on the CO2 capacity per absorption/recovery cycle. 1,2-Dimethylimidazole and 4-(2-hydroxyethyl)morpholine would be nominated as candidates suitable to absorb/recover CO2 with partial pressures at 1.6 MPa or higher without loss of a CO2 pressure level, resulting in saving CO2 compression energy in the CCS process. Note de contenu : Bibiogr. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie9007776

Prediction of the basicity of aqueous amine solutions and the species distribution in the amine−H2O−CO2 system using the COSMO-RS method / Hidetaka Yamada in Industrial & engineering chemistry research, Vol. 49 N° 5 (Mars 2010) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 49 N° 5 (Mars 2010) . - pp. 2449–2455 Titre : Prediction of the basicity of aqueous amine solutions and the species distribution in the amine−H2O−CO2 system using the COSMO-RS method Type de document : texte imprimé Auteurs : Hidetaka Yamada, Auteur ; Shinkichi Shimizu, Auteur ; Hiromichi Okabe, Auteur Année de publication : 2010 Article en page(s) : pp. 2449–2455 Note générale : Industrial Chemistry Langues : Anglais (eng) Mots-clés : Amine−H2O−CO2;  COSMO-RS  Method Résumé : A conductor-like screening model for real solvents (COSMO-RS) was applied to the study of the amine−H2O−CO2 system. pKa values for 25 amines including a variety of alkanolamines and some cyclic or aromatic amines were calculated by the COSMO-RS method coupled with the density functional theory (DFT). The predictions of pKa values were compared using different DFT levels for geometry optimization and also with those based on another solvation model (SM5.4/A). The DFT-COSMO calculation at the BP/TZVP level has shown a relatively good correlation with experimental values for the 25 amines (R2 0.8) at a low computational cost. With this method, we have developed a calculation model to predict the equilibrium ratio between carbamate and bicarbonate anions in a CO2-loaded aqueous amine solution and have confirmed the validity of the prediction model by 13C NMR spectroscopy. Note de contenu : Bibliogr. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie901185v [article] Prediction of the basicity of aqueous amine solutions and the species distribution in the amine−H2O−CO2 system using the COSMO-RS method [texte imprimé] / Hidetaka Yamada, Auteur ; Shinkichi Shimizu, Auteur ; Hiromichi Okabe, Auteur . - 2010 . - pp. 2449–2455. Industrial Chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 49 N° 5 (Mars 2010) . - pp. 2449–2455 Mots-clés : Amine−H2O−CO2;  COSMO-RS  Method Résumé : A conductor-like screening model for real solvents (COSMO-RS) was applied to the study of the amine−H2O−CO2 system. pKa values for 25 amines including a variety of alkanolamines and some cyclic or aromatic amines were calculated by the COSMO-RS method coupled with the density functional theory (DFT). The predictions of pKa values were compared using different DFT levels for geometry optimization and also with those based on another solvation model (SM5.4/A). The DFT-COSMO calculation at the BP/TZVP level has shown a relatively good correlation with experimental values for the 25 amines (R2 0.8) at a low computational cost. With this method, we have developed a calculation model to predict the equilibrium ratio between carbamate and bicarbonate anions in a CO2-loaded aqueous amine solution and have confirmed the validity of the prediction model by 13C NMR spectroscopy. Note de contenu : Bibliogr. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie901185v