Industrial & Engineering Chemistry Research最新文献

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Impact of Hydrophobic Ionic Liquid Mixtures on Cobalt (II) Extraction from Sulfate Media at Low pH: Stoichiometry and Operating Variables Study
IF 4.2 3区 工程技术
Industrial & Engineering Chemistry Research Pub Date : 2025-04-16 DOI: 10.1021/acs.iecr.5c00444
Felipe Olea, Cristian Allendes, Tamara del Valle, Pedro P. Jofré-Ulloa, Ricardo Tapia, Mauricio Isaacs, Georgina Diaz, Jaime Pizarro, Esteban Quijada-Maldonado
{"title":"Impact of Hydrophobic Ionic Liquid Mixtures on Cobalt (II) Extraction from Sulfate Media at Low pH: Stoichiometry and Operating Variables Study","authors":"Felipe Olea, Cristian Allendes, Tamara del Valle, Pedro P. Jofré-Ulloa, Ricardo Tapia, Mauricio Isaacs, Georgina Diaz, Jaime Pizarro, Esteban Quijada-Maldonado","doi":"10.1021/acs.iecr.5c00444","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c00444","url":null,"abstract":"Global demand for cobalt (Co) is increasing due to its essential role in lithium-ion batteries for electric vehicles and renewable energy storage systems. However, efficient extraction remains challenging because of the complex composition of ores and the associated environmental concerns. This study examines the stoichiometry of Co extraction from a sulfated acidic aqueous phase containing Co, nickel (Ni), manganese (Mn), and iron (Fe) at low pH levels. Two ionic liquid (IL) combinations were identified as optimal for extraction and selectivity at pH values of 0.85 and 3.28: trioctylmethylammonium benzoate ([Toma][Ba]) dissolved in 1-octyl-3-methylimidazolium bis((trifluoromethyl)sulfonyl)imide ([Omim][Tf<sub>2</sub>N]) and trioctylmethylammonium di(2-ethylhexyl)phosphate ([Toma][D2EHP]) in 1-methyl-1-octylpyrrolidinium bis(trifluoromethyl)sulfonyl)imide ([Ompy][Tf<sub>2</sub>N]), respectively. The results show improved Co extraction and selectivity at acidic pH levels compared with conventional organic phases, such as D2EHPA/CYANEX 272 dissolved in kerosene. This approach could potentially eliminate the need for Fe precipitation steps prior to solvent extraction. Co extraction was found to follow an ion exchange mechanism, as confirmed through experimental assays and theoretical calculations. Analysis of operating variables revealed that increasing temperature decreases Co extraction, while higher extractant concentrations significantly enhance Co recovery (by approximately 50%), although with reduced selectivity.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"4 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143841134","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Impacts of Sulfur Impurity and Acid Pretreatment on Catalytic Depolymerization of Corn Cob Lignin
IF 4.2 3区 工程技术
Industrial & Engineering Chemistry Research Pub Date : 2025-04-16 DOI: 10.1021/acs.iecr.4c04479
Nakisha P. Mark, Sandip K. Singh, Anoop Uchagawkar, Erik Hagberg, Thomas Binder, Bala Subramaniam
{"title":"Impacts of Sulfur Impurity and Acid Pretreatment on Catalytic Depolymerization of Corn Cob Lignin","authors":"Nakisha P. Mark, Sandip K. Singh, Anoop Uchagawkar, Erik Hagberg, Thomas Binder, Bala Subramaniam","doi":"10.1021/acs.iecr.4c04479","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c04479","url":null,"abstract":"When fractionating corn cobs using the acetosolv process, the type of acid catalyst and their concentrations significantly affect the structure of the resulting lignin fraction, as well as its catalytic deconstruction to aromatic monomers. Gel permeation chromatography (GPC) results show that the average molecular weight (∼55,750 g/mol) of the sulfuric acid-pretreated corn cob lignin (H<sub>2</sub>SO<sub>4</sub>-CCL) is much greater than that (∼39,400 g/mol) of hydrochloric acid-pretreated CCL (HCl-CCL) at similar acid concentrations, suggesting increased condensation reactions when using sulfuric acid. Furthermore, a significant amount of bound sulfur content (∼2900 ppm) was measured in H<sub>2</sub>SO<sub>4</sub>-CCL. This sulfur presence poisons the Pd/C catalyst used in the downstream catalytic conversion of the lignin in methanol to form monolignols and derivatives thereof. X-ray photoelectron spectroscopy (XPS) results reveal the presence of both sulfide and sulfate groups on the surface Pd sites, rendering them inactive and amenable to possible leaching. Elemental mapping of spent catalysts using scanning transmission electron microscopy-high angle annular dark field (STEM-HAADF)/energy-dispersive X-ray (EDX) technique corroborate the overlapping presence of Pd, S, and O in the micrographs. 2D <sup>1</sup>H/<sup>13</sup>C HSQC nuclear magnetic resonance (NMR) spectroscopy reveals that the use of H<sub>2</sub>SO<sub>4</sub> preserves aryl ether linkages only at low concentrations. In contrast, the use of HCl in the acetosolv process preserves such linkages even at higher concentrations while also mitigating sulfur poisoning of the Pd/C catalyst. Consequently, the yield of aromatic monomers during catalytic fractionation of HCl-CCL was doubled compared to that of H<sub>2</sub>SO<sub>4</sub>-CCL under identical operating conditions.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"1 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143841138","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Coupled Deep Neural Network Model with CFD for Predicting the Heat Transfer Coefficient in Fluidized Beds
IF 4.2 3区 工程技术
Industrial & Engineering Chemistry Research Pub Date : 2025-04-16 DOI: 10.1021/acs.iecr.4c04730
Chhotelal Prajapati, Mahesh Nadda, Kushagra Singh, Krishna Kumar Singh, Ashutosh Yadav
{"title":"Coupled Deep Neural Network Model with CFD for Predicting the Heat Transfer Coefficient in Fluidized Beds","authors":"Chhotelal Prajapati, Mahesh Nadda, Kushagra Singh, Krishna Kumar Singh, Ashutosh Yadav","doi":"10.1021/acs.iecr.4c04730","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c04730","url":null,"abstract":"Coupled transport processes are very complex in fluidized beds. Several prior CFD and experimental studies for the estimation of the heat transfer coefficient were conducted under certain fixed operating conditions and material properties in previous decades. Given that experimental measurements are often expensive, there is an urgent need to reduce the simulation time of the existing CFD models. This study applies the CFD-aided deep neural network (CFD-DNN) architecture to estimate the volumetric heat transfer coefficient using available correlations for the Nusselt number (<i>Nu</i><sub><i>p</i></sub>). In addition, a comprehensive model to estimate the local heat transfer coefficient of particles under different Reynolds numbers (<i>Re</i><sub><i>p</i></sub>), Prandtl numbers (<i>Pr</i><sub><i>f</i></sub>), and voidage conditions is also developed. The computing time decreased by 7% for the 2D case and 18% for the 3D scenario, while the coefficient of determination (COD) value reached 0.9995 when calculating the volumetric heat transfer coefficient. The results show that the DNN model not only has superior learning capability but also reduces the computational time with adequate accuracy. Also, the CFD-DNN-based <i>Nu</i> model coupled with CFD gave a reasonable prediction of the volumetric heat transfer coefficient between gas–solid phases, demonstrating good applicability to a wide range of fluidization conditions. This model is adaptable and reliable for industrial applications regardless of the particle shape. Expanding to a broader range of particle sizes and large-scale simulations further enhances its applicability, improving drying efficiency in multiphase heat and mass transfer, particularly in the pharmaceutical industry.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"16 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143837361","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Role of Surface Hydrophobicity in the Coalescence-Induced Bubble Detachment Kinetics
IF 4.2 3区 工程技术
Industrial & Engineering Chemistry Research Pub Date : 2025-04-16 DOI: 10.1021/acs.iecr.5c00171
Yali Wang, Wenjin Xu, Qinshan Liu, Han Guo, Xiahui Gui, Yaowen Xing
{"title":"Role of Surface Hydrophobicity in the Coalescence-Induced Bubble Detachment Kinetics","authors":"Yali Wang, Wenjin Xu, Qinshan Liu, Han Guo, Xiahui Gui, Yaowen Xing","doi":"10.1021/acs.iecr.5c00171","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c00171","url":null,"abstract":"Bubble detachment plays a crucial role in preventing excessive accumulation in gas–liquid reactors and improving the mass transfer efficiency. This study investigates the effect of surface hydrophobicity on bubble detachment induced by coalescence through high-speed dynamic experiments and numerical simulations. The results show that on surfaces with low hydrophobicity (contact angles of 15 and 25°), bubbles detach because the inner contact line contracts relatively slowly, allowing the outer contact line to coalescence quickly. In contrast, on highly hydrophobic surfaces (contact angles of 35 and 45°), the simultaneous contraction of both the inner and outer contact lines prevents bubble jumping. Numerical simulations indicate that low-hydrophobicity surfaces generate sufficient kinetic energy through the pressure gradient. As hydrophobicity increases, some of the energy is dissipated through liquid-film drainage, weakening internal convection and reducing the intensity of the upward flow, which ultimately prevents bubble detachment. Energy analysis further indicates that bubble coalescence shows a weak dependence on the Bo number, while the magnitude of the adhesion energy is the key factor determining bubble jumping. When the adhesion energy exceeds approximately 20% of the released surface energy, the coalesced bubble is unable to detach.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"7 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143837362","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Announcing the 2024 Class of Influential Researchers─Decarbonization
IF 3.8 3区 工程技术
Industrial & Engineering Chemistry Research Pub Date : 2025-04-16 DOI: 10.1021/acs.iecr.5c0121910.1021/acs.iecr.5c01219
Jhoan Toro-Mendoza*,  and , Michael Baldea*, 
{"title":"Announcing the 2024 Class of Influential Researchers─Decarbonization","authors":"Jhoan Toro-Mendoza*,&nbsp; and ,&nbsp;Michael Baldea*,&nbsp;","doi":"10.1021/acs.iecr.5c0121910.1021/acs.iecr.5c01219","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c01219https://doi.org/10.1021/acs.iecr.5c01219","url":null,"abstract":"","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"64 15","pages":"7619–7621 7619–7621"},"PeriodicalIF":3.8,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143833028","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Multi-Fidelity Predictive Modeling for Residual Oil Hydrotreating Process
IF 4.2 3区 工程技术
Industrial & Engineering Chemistry Research Pub Date : 2025-04-15 DOI: 10.1021/acs.iecr.4c04333
Pengcheng Zhu, Fei Zhao, Gang Chen, Bo Chen, Xi Chen
{"title":"Multi-Fidelity Predictive Modeling for Residual Oil Hydrotreating Process","authors":"Pengcheng Zhu, Fei Zhao, Gang Chen, Bo Chen, Xi Chen","doi":"10.1021/acs.iecr.4c04333","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c04333","url":null,"abstract":"The residual oil hydrotreating process presents challenges in input–output modeling due to its complex compositions, inaccurate mechanisms, and limited available data sets. Previous efforts indicate that single-fidelity modeling based on first-principles or actual data is inadequate for predicting effluent compositions. This work proposes an improved multifidelity modeling method, termed gradient addition and factor selection based nonlinear Gaussian process (GFNGP), which effectively integrates prior mechanisms and industrial data. By incorporating gradients and selecting factors, GFNGP outperforms the traditional multifidelity nonlinear autoregressive Gaussian process, low-fidelity neural network, and high-fidelity Gaussian process. Taking the low-fidelity neural network as the baseline, GFNGP reduces prediction error by at least 27% across seven output variables. Its robustness and applicability are verified by testing different training sets, yielding median performance improvements ranging from 12% to 64%. Consequently, GFNGP is a practicable modeling strategy for the residual oil hydrotreating process and prompts the petrochemical industry to operate intelligently and efficiently.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"38 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143832291","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Sodium Carbonate-Roasting-Aqueous-Leaching Method to Process Flot-Grade Scheelite-Sulfide Tungsten Ore Concentrates
IF 3.8 3区 工程技术
Industrial & Engineering Chemistry Research Pub Date : 2025-04-15 DOI: 10.1021/acs.iecr.4c0375410.1021/acs.iecr.4c03754
Raj P. Singh Gaur*, Thomas A. Wolfe and Scott A. Braymiller, 
{"title":"Sodium Carbonate-Roasting-Aqueous-Leaching Method to Process Flot-Grade Scheelite-Sulfide Tungsten Ore Concentrates","authors":"Raj P. Singh Gaur*,&nbsp;Thomas A. Wolfe and Scott A. Braymiller,&nbsp;","doi":"10.1021/acs.iecr.4c0375410.1021/acs.iecr.4c03754","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c03754https://doi.org/10.1021/acs.iecr.4c03754","url":null,"abstract":"<p >Tungsten, the strongest natural metal on earth, has two main economic minerals: Wolframite (Fe,Mn)WO<sub>4</sub> and scheelite (CaWO<sub>4</sub>). Approximately two-thirds of the world’s tungsten reserves consist of scheelite deposits. Scheelite high grade ore concentrate is expected to contain more than 50% W. However, low-grade (flot grade) scheelite concentrates with W-content as low as 11% are also reported. During the scheelite ore concentration process at the mine site, two grades of ore concentrates are prepared. These are known as high grade ore concentrate containing 55–60% tungsten and flot grade ore concentrate containing 12–36% tungsten. Most APT (Ammonium Para Tungstate) producing plants prefer to process only high-grade ore concentrates. Scheelite in flot grade ore concentrates is diluted with the presence of non-tungsten minerals such as phlogopite: KMg<sub>3</sub>(Si<sub>3</sub>Al)O<sub>10</sub>(OH)<sub>2</sub>; talc: Mg<sub>3</sub>Si<sub>4</sub>O<sub>10</sub>(OH)<sub>2</sub>; calcite: CaCO<sub>3</sub>; sulfide phases such as chalcopyrite: CuFeS<sub>2</sub>; and pyrrhotite: Fe<sub>1–<i>x</i></sub>S; and calcium hydroxy apatite: Ca<sub>5</sub>(PO<sub>4</sub>)<sub>3</sub>(OH). These concentrates also contain flotation-chemicals, especially fatty acids which are not acceptable to the APT plants due to their suspected interference in the LIX (liquid ion exchange) step of the APT process. In fact, the conventional LIX process is not suitable to process flot grade scheelite ore concentrate without removing flotation chemicals and sulfide phases by heat treatment, an additional step that needs to be performed either at a third-party site, at the APT plant site or the mine site. In this paper, we propose an economic method that uses high and/or low temperature roasting of scheelite-sulfide flot grade ore concentrate in sodium carbonate. Tungsten from roasted scheelite flot concentrate is extracted in water, leaving a residue that could be disposed of or used in other applications. Sodium carbonate roasting experiments were conducted with 100 g of scheelite-sulfide flot grade ore concentrate in a furnace at the temperature 650–900 °C for 1–15 h. No oxidant, such as NaNO<sub>3</sub>, was used. The method is optimized for the amount of sodium carbonate, roasting temperature, and time as well as corrosion of the calciner tube metal. The amount of sodium carbonate used was 30–45% less than the amount of ore concentrates used in the roasting. Aqueous leaching of roasted concentrate resulted in concentrated filtrates containing 78 to120 g per liter tungsten, which can be economically processed for APT production (using LIX). The method aligns with circular hydrometallurgy for processing flot grade scheelite-sulfide ore concentrate, as it has one fewer step and uses cheaper Na<sub>2</sub>CO<sub>3</sub> in place of NaOH.</p>","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"64 16","pages":"8339–8358 8339–8358"},"PeriodicalIF":3.8,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143858622","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Recovery of Rare Earth and Fluorine from Fluorinated Rare Earth Molten Salt Electrolytic Slag by Ball-Milling and Sodium Hydroxide Submolten Salt Processes
IF 4.2 3区 工程技术
Industrial & Engineering Chemistry Research Pub Date : 2025-04-15 DOI: 10.1021/acs.iecr.4c04753
Jie Tang, Jintang Liang, Liyuan Wang, Bing Yang, Guiping Huang, Jiachun Xiong, Qingqing Chang, Hailin Zhang, Ping Li
{"title":"Recovery of Rare Earth and Fluorine from Fluorinated Rare Earth Molten Salt Electrolytic Slag by Ball-Milling and Sodium Hydroxide Submolten Salt Processes","authors":"Jie Tang, Jintang Liang, Liyuan Wang, Bing Yang, Guiping Huang, Jiachun Xiong, Qingqing Chang, Hailin Zhang, Ping Li","doi":"10.1021/acs.iecr.4c04753","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c04753","url":null,"abstract":"Fluorinated rare earth molten salt electrolytic slag (FRMES) is an important source of rare earths, containing large amounts of rare earth fluoride (REF<sub>3</sub>). Traditional technologies for recovering rare earths from FRMES mainly include acid and alkali roasting, with high energy consumption and heavy pollution. In this work, a low-consumption and efficient approach for the recovery of rare earths and fluorine from FRMES by ball milling and sodium hydroxide submolten salt (SHSS) was presented. The results showed that the dissociation efficiency of REF<sub>3</sub> in the SHSS system was significantly improved by pre-ball milling, and the leaching efficiency of REF<sub>3</sub> was 99% under the optimal leaching conditions (sodium hydroxide concentration of 300 g/L, leaching temperature of 180 °C, leaching time of 3 h, and liquid–solid ratio of 4:1). The leaching process of REF<sub>3</sub> from ball-milled and unball-milled FRMES in the SHSS system was mainly controlled by mixed chemical reaction and internal diffusion, with apparent activation energies of 35.57 and 41.31 kJ/mol, respectively. The smaller grain size and more lattice defects of REF<sub>3</sub> in ball-milled FRMES than in unball-milled FRMES resulted in the exposure of more active sites and lower reaction activation energies. The product RE(OH)<sub>3</sub> wrapped around REF<sub>3</sub> was the main reason for hindering the rapid dissociation of REF<sub>3</sub> in unball-milled FRMES. The recovery efficiency of rare earths exceeded 96% by HCl preferential dissolution and solvent extraction processes, and F was recovered in the form of NaF. These results provide a low-energy and clean approach for the integrated treatment of FRMES with prospects for industrial application.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"108 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143837415","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Thermal Degradation Mechanism of 2-(Ethylamino) Ethanol Aqueous Solution within a Postcombustion CO2 Capture Process
IF 4.2 3区 工程技术
Industrial & Engineering Chemistry Research Pub Date : 2025-04-15 DOI: 10.1021/acs.iecr.5c00352
Meijuan Qi, Qiaojing Zhao, Xiaojing Li, Jingwen Chen, Hong-Bin Xie, Ning He
{"title":"Thermal Degradation Mechanism of 2-(Ethylamino) Ethanol Aqueous Solution within a Postcombustion CO2 Capture Process","authors":"Meijuan Qi, Qiaojing Zhao, Xiaojing Li, Jingwen Chen, Hong-Bin Xie, Ning He","doi":"10.1021/acs.iecr.5c00352","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c00352","url":null,"abstract":"An amine-based aqueous solution is considered a promising absorbent for postcombustion CO<sub>2</sub> capture. The novel amine 2-(ethylamino) ethanol (EMEA) presents better absorption and desorption performance compared to the benchmark amine monoethanolamine (MEA), giving it more potential for CO<sub>2</sub> capture. However, with the lack of in-depth research on the thermal degradation of EMEA, it remains uncertain whether it can operate stably over the long term in industrial CO<sub>2</sub> capture processes. Therefore, a comprehensive computational study combined with experiments was employed to figure out the thermal degradation of EMEA with CO<sub>2</sub>. The results indicate that the key reaction intermediate 3-ethyl-1,3-oxazolidin-2-one (EOZD) is formed in the thermal degradation process. EOZD can be formed through the ion pair reactions of protonated EMEA (EMEAH<sup>+</sup>) and ethyl (2-hydroxyethyl) carbamate (EMEACOO<sup>–</sup>) or through the water-catalyzed self-cyclization–dehydration reaction of ethyl (2-hydroxyethyl) carbamic acid (EMEACOOH). Additionally, EOZD can be formed through a unique reaction between EMEAH<sup>+</sup> and protonated 2-diethylaminoethanol (DEEAH<sup>+</sup>), with DEEAH<sup>+</sup> being formed by the methylation and demethylation reactions of EMEAH<sup>+</sup> and EMEA. Then, the formed EOZD can be further transformed into the stable product <i>N</i>,<i>N</i>-ethyl-<i>N</i>′-(2-hydroxyethyl) ethylenediamine (DEHEED). The revealed thermal degradation mechanism of EMEA serves as a foundation for understanding the thermal stability of other structurally analogous secondary amines. Through comparison of EMEA and MEA degradation, it was found that EMEA is more prone to thermal degradation due to the existence of an ethyl group as an electron-donating substituent. This insight can offer theoretical guidance for regulating and reducing amine degradation and the development of more thermally stable amine-based solvents for CO<sub>2</sub> capture.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"40 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143832037","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A 2D Continuum Model Based on Particle-Resolved CFD for Packed-Bed Reactors
IF 4.2 3区 工程技术
Industrial & Engineering Chemistry Research Pub Date : 2025-04-15 DOI: 10.1021/acs.iecr.5c00351
Junqi Weng, Song Wen, Zhongming Shu, Jie Jiang, Guanghua Ye, Xinggui Zhou
{"title":"A 2D Continuum Model Based on Particle-Resolved CFD for Packed-Bed Reactors","authors":"Junqi Weng, Song Wen, Zhongming Shu, Jie Jiang, Guanghua Ye, Xinggui Zhou","doi":"10.1021/acs.iecr.5c00351","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c00351","url":null,"abstract":"Classical 2D continuum models often fail to accurately predict temperature distributions in packed bed reactors due to their reliance on empirical correlations and simplified assumptions regarding the bed structure. This work develops an improved 2D continuum model that utilizes particle-resolved computational fluid dynamics (PRCFD) simulations to determine the spatially distributed effective thermal conductivity. This model addresses the inaccuracies of classical 2D continuum models and the high computational cost of the PRCFD model. The proposed 2D continuum model is highly accurate, as demonstrated by comparisons with classical 2D continuum models in predicting radial and axial temperature profiles. Furthermore, the accuracy of the proposed model is further improved by using the sintered metal fiber method to calculate the effective thermal conductivity (2D-PW-SMF). The 2D-PW-SMF model shows excellent adaptability, yielding precise temperature predictions under various packing heights, tube-to-pellet diameter ratios, pellet shapes, inlet velocities, and temperature zones. The accuracy of the 2D-PW-SMF model is also examined using a dry reforming of methane reaction, demonstrating its great feasibility in industrial applications. This work provides a powerful and efficient tool for the design and optimization of industrial packed bed reactors.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"3 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143832061","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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