Industrial & Engineering Chemistry Research最新文献

{"title":"Esterification of Levulinic Acid to Ethyl Levulinate over Amberlyst-15 in Flow: Systematic Kinetic Model Discrimination and Parameter Estimation","authors":"Eleni Grammenou,&nbsp;Maerthe Theresa Tillmann,&nbsp;Solomon Gajere Bawa,&nbsp;Arun Pankajakshan,&nbsp;Federico Galvanin* and Asterios Gavriilidis*,&nbsp;","doi":"10.1021/acs.iecr.4c0454010.1021/acs.iecr.4c04540","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c04540https://doi.org/10.1021/acs.iecr.4c04540","url":null,"abstract":"<p >An automated reactor platform was developed using LabVIEW to conduct preplanned experiments for the identification of a kinetic model for the esterification of Levulinic acid (LA) and ethanol over heterogeneous Amberlyst-15 catalyst. A Single Pellet String Reactor of 1.25 aspect ratio was used for this kinetic study, loaded with 0.1 g of 800 μm catalyst spheres, at flow rates 20–60 μL/min, temperatures 70–100 °C, and LA feed concentrations 0.8–1.6 M. An extensive library of power law, Langmuir-Hinshelwood-Hougen-Watson and Eley–Rideal models, was screened through the application of a general procedure for model discrimination and parameter estimation. The procedure, consisting of seven steps, was applied for the investigation of different design spaces and allowed for the reformulation of models to include temperature-dependent parameters, the former leading to an increase in model identifiability and the latter resulting in enhanced model fitting. The combination of experimental data sets including the addition of the reaction product (water) in the reactor inlet stream and the incorporation of temperature dependence in the adsorption coefficients’ expression led to the identification of two suitable kinetic models out of 28 candidates (a Langmuir-Hinshelwood-Hougen-Watson and an Eley–Rideal model), both of which accounted for the adsorption of water on Amberlyst-15 and fitted the experimental data satisfactorily.</p>","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"64 16","pages":"8064–8078 8064–8078"},"PeriodicalIF":3.8,"publicationDate":"2025-04-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.iecr.4c04540","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143858618","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Experimental and Computational Fluid Dynamics Studies on Hydrous Hydrazine Decomposition over the Ir/Ni10Ce Catalyst","authors":"Panayiota Adamou, Eleana Harkou, Silvio Bellomi, Ilaria Barlocco, Juan Josè Delgado, Xiaowei Chen, Robert Wojcieszak, George Manos, Nikolaos Dimitratos, Alberto Villa, Achilleas Constantinou","doi":"10.1021/acs.iecr.5c00091","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c00091","url":null,"abstract":"Hydrogen storage materials are promising as a fuel source for the adaption of a hydrogen-based economy toward more sustainable energy production. An example of such a material is hydrous hydrazine with a hydrogen content of 8.0 wt %. In this study, an iridium-based catalyst was developed via incipient wetness impregnation and used for hydrous hydrazine decomposition in a batch reactor for H₂ generation. The reaction conditions were optimized in a batch reactor, and the results were validated utilizing computational fluid dynamics (CFD). The developed catalyst achieved a yield of over 80% and a TOF value of around 2400 h^–1 at 80 °C. Upon validating the experimental data, CFD studies were performed to provide information on the mixing flow phenomena occurring in the reactor. A different batch reactor configuration was developed, which showcased a lower velocity magnitude compared to the original configuration. Models were developed using a one-dimensional (1D) stirrer and four different shapes of two-dimensional (2D) stirrers. The results among simulations using 1D and the 2D pivot ring stirrer did not vary significantly, validating the accuracy of the model. Given the small reactor size, the effect of a different shape was expected to be negligible; however, the smallest stirrer resulted in a poor mixing profile, highlighting the importance of appropriate mixing. The potential of using a packed-bed microreactor was also simulated. The yield reached a maximum value and then decreased due to the continuous generation of ammonia in addition to hydrogen. The outcomes of this study make a significant contribution to the integration of experimental data with CFD on the decomposition of hydrous hydrazine for catalytic green H₂ generation, highlighting how reactor configurations influence reaction performance and providing insights for scalability on H₂ technologies.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"108 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-04-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143827511","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}

{"title":"Bubble Motion and Collapse Behavior in High-Viscosity Fluids Falling Film Flow Field","authors":"Limin Hu,&nbsp;Yongjun Wang*,&nbsp;Chen Su,&nbsp;Wenxing Chen and Wangyang Lu*,&nbsp;","doi":"10.1021/acs.iecr.4c0467210.1021/acs.iecr.4c04672","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c04672https://doi.org/10.1021/acs.iecr.4c04672","url":null,"abstract":"<p >Falling film flow significantly enhances devolatilization efficiency in polymer processing, predominantly facilitated by bubble dynamics. The falling film flow characteristics of high-viscosity fluids, the bubble motion, and collapse mechanism in the falling film flow field were investigated numerically and experimentally. The result shows that increased fluid velocity markedly alters bubble morphology, hastening bubble rupture and reducing the time taken for bubbles to reach the liquid film surface. With increasing fluid viscosity, the duration for bubble motion and collapse increases, especially in high-viscosity fluids where the bubble detaches from the liquid film surface, involving growth into a bubble film, followed by rupture near its peak. When the fluid viscosity is 10 Pa·s, the distance from the bubble film peak to the liquid film surface can reach up to 8 mm. Overall, the falling film flow field can promote the removal of bubbles in high-viscosity fluids.</p>","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"64 16","pages":"8470–8479 8470–8479"},"PeriodicalIF":3.8,"publicationDate":"2025-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143858453","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}

{"title":"Phase Equilibria of CO2–Water and CO2–Brine at High Temperatures: From Monte Carlo Simulations to the Equation of State","authors":"Felipe Mourão Coelho,&nbsp;Luís Fernando Mercier Franco* and Abbas Firoozabadi*,&nbsp;","doi":"10.1021/acs.iecr.5c0013410.1021/acs.iecr.5c00134","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c00134https://doi.org/10.1021/acs.iecr.5c00134","url":null,"abstract":"<p >Accurate modeling of density and CO₂ partitioning in the CO₂-water and CO₂-brine systems over a wide pressure and temperature range is of high interest in many subsurface processes. We parametrize a new set of CPA and eCPA equations of state accounting for the CO₂–H₂O cross-association. The CO₂-water phase diagrams and the CO₂ solubility in NaCl brine are reproduced up to 700 K and 6 m of salinity. The density of CO₂ in aqueous mixtures is predicted accurately, including the effect of CO₂ dissolution, which may increase or decrease the density depending on conditions. From Monte Carlo simulations, the SPCE-EPM2 force field with optimized unlike parameters reproduces the high-temperature phase diagram without polarization corrections. In this work, our knowledge of the thermodynamics of CO₂ in aqueous mixtures is expanded by providing a model for geothermal and CO₂ sequestration conditions.</p>","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"64 16","pages":"8492–8505 8492–8505"},"PeriodicalIF":3.8,"publicationDate":"2025-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.iecr.5c00134","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143858454","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Atomic Economic Synthesis of Layered Double Hydroxides Using Distiller Waste for Removal of Pb","authors":"Huimin Kong,&nbsp;Yuan Liu,&nbsp;Wendi Liu,&nbsp;Kaitao Li*,&nbsp;Yanjun Lin* and Xue Duan,&nbsp;","doi":"10.1021/acs.iecr.5c0023310.1021/acs.iecr.5c00233","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c00233https://doi.org/10.1021/acs.iecr.5c00233","url":null,"abstract":"<p >Two million tons per year of distiller waste had been produced by using the bischofite byproducts as raw materials to prepare Mg(OH)₂ through the ammonia method. The distiller waste restricted the development of potassium, lithium, and other resources in Qinghai salt lake in China. In this work, a new green synthesis route of CaMgAl-LDHs using distiller waste as raw materials through a 100% atomic economic reaction route was provided, and the full component of distiller waste was utilized without separation. Pure CaMgAl-LDHs was prepared at 90 °C for 180 min. A reaction mechanism of “dissolution–rapid nucleation–phase boundary reaction process” was revealed. The maximum removal capacity of Pb²⁺ by CaMgAl-LDHs reached 862.5 mg/g. This work realized the efficient utilization of distiller waste with complex components through an atomic economic reaction, providing a new idea for the high-value exploitation of waste resources and the green synthesis of inorganic functional materials.</p>","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"64 16","pages":"7965–7972 7965–7972"},"PeriodicalIF":3.8,"publicationDate":"2025-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143858411","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}

{"title":"Comparison of Realistic and Slit Models of Activated Carbon for Xe/Kr Separation","authors":"Xuan Peng","doi":"10.1021/acs.iecr.5c00118","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c00118","url":null,"abstract":"This study compares the adsorption and separation performance of Xe/Kr mixtures in realistic and slit pore models of activated carbon using Grand Canonical Ensemble Monte Carlo (GCMC) simulations. The hybrid Reverse Monte Carlo (HRMC) model and slit pore structures exhibit distinct adsorption behaviors influenced by pore size, pressure, and temperature. For pure Xe and Kr, adsorption heats in the HRMC model range from 12 to 20 kJ/mol for Kr and 15 to 25 kJ/mol for Xe. At 1 MPa, cs1000a achieves the highest adsorption capacities for Kr and Xe, 1.93 and 3.84 mmol/g, respectively. In slit pores, the Xe/Kr selectivity peaks at 32 for 0.8 nm pores at 0.1 MPa and decreases with pressure and pore size. The 1.1 nm slit pore at 1.0 MPa and 238 K achieves a maximum Xe adsorption capacity and selectivity of 14. Local density analyses confirm selective Xe adsorption in narrow pores, with enhanced multilayer adsorption in larger pores. Compared to the HRMC model, slit pores exhibit higher adsorption heat and steeper isotherms, indicating stronger interactions. This study highlights the importance of pore structure in designing activated carbons for Xe/Kr separation, recommending operating conditions of 1.1 nm pore width, 238 K, and 1.0 MPa for optimal separation performance.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"14 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143819944","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}

{"title":"CO2/CH4 Separation Performance in Polymers of Intrinsic Microporosity: All-Atom Simulations on Functional Group Effects","authors":"Xiang Liu,&nbsp;Ruifang Shi,&nbsp;Peibin Zhang,&nbsp;Qingwei Gao,&nbsp;Xiaofei Xu*,&nbsp;Jing Cui* and Shuangliang Zhao*,&nbsp;","doi":"10.1021/acs.iecr.5c0012410.1021/acs.iecr.5c00124","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c00124https://doi.org/10.1021/acs.iecr.5c00124","url":null,"abstract":"<p >The separation performance of the CO₂/CH₄ mixture in polymers of intrinsic microporosity (PIMs) is studied by using all-atom molecular dynamics simulations. Eight types of PIMs with different functional groups are considered, namely, cyano, amidoxime, hydroxyl, thioamide, amide, amine, carboxyl, and tetrazole groups. The separation performance of these membranes is mainly controlled by the preferential adsorption of CO₂ over CH₄. PIM with amidoxime (PIM-AO) and amine (PIM-AM) groups are the best two cases. The permeability selectivity of PIM-AO almost exceeds two times that of the original PIM membrane. The good separation performance is attributed to the strong adsorption of CO₂ in membranes because of the interactions of CO₂ molecules with −OH or −NH₂ in amidoxime. In PIM-AM, the interaction strength of CO₂ to the membrane is strong because of the coupling effect of covalent bonding and hydrogen bonding interactions. To give good separation performance, it is suggested to design PIMs with functional groups having strong interactions or multi-interaction sites to CO₂.</p>","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"64 16","pages":"8506–8515 8506–8515"},"PeriodicalIF":3.8,"publicationDate":"2025-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143858461","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}

{"title":"Inductively Heated Electro-Balance Unit for Studying Coke Formation and Carburization for High-Temperature Alloys during Steam Cracking","authors":"Andrii Chornobryvets,&nbsp;Towje Kirchner,&nbsp;Cor Visser,&nbsp;Benjamin Aymans,&nbsp;Dietlinde Jakobi,&nbsp;Marie-Françoise Reyniers and Kevin M. Van Geem*,&nbsp;","doi":"10.1021/acs.iecr.5c0008210.1021/acs.iecr.5c00082","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c00082https://doi.org/10.1021/acs.iecr.5c00082","url":null,"abstract":"<p >Steam cracking coils are pushed more and more to their limits during the cracking/decoking cycles, going in some cases to metal temperatures beyond 1100 °C. To accurately mimic actual steam cracking conditions within various parts of an industrial coil and to delve deeper into the alloy behavior during the process, we introduce the so-called inductively heated electro-balance setup (IHEB), which allows conducting steam cracking tests on representative coupons produced from actual coils. The IHEB unit utilizes both inductive and radiative heating to independently control coil surface and gas phase temperatures to mimic the conditions endured in each part of a real steam-cracking coil. As a proof of concept, a study is conducted on coupons made of a commercial heat-resistant Ni-based alloy. The steam cracking test protocol is designed so that the coupon undergoes the same treatment as it would in an industrial furnace. Throughout the test, a magnetic suspension balance (MSB) monitors and measures variations in coupon weight in real time. This enables in situ interpretation of catalytic and asymptotic coking rates over multiple coking/decoking cycles. The microstructure and chemical composition of the coupons are analyzed using mainly scanning electron microscopy and energy-dispersive X-ray spectrometry (SEM/EDX), and transmission electron microscopy (TEM). Results show that the treated coupons exhibit similar microstructures to those observed in real industrial cracking coils, demonstrating that the IHEB unit can provide realistic information about the stability or degradation of high-temperature alloys under the influence of the steam cracking process.</p>","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"64 16","pages":"8119–8129 8119–8129"},"PeriodicalIF":3.8,"publicationDate":"2025-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143858457","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}

{"title":"Controlled Synthesis of HPCFs@FeCoNi@NC from Biomass Fiber with Excellent Electromagnetic Wave Absorption Properties Over a Broad Spectrum EAB and Magnetic Contents","authors":"Muhammad Rizwan Tariq, Jingfan Jiang, Shipeng Wang, Mudasir Ahmad, Idrees Khan, Baoliang Zhang","doi":"10.1021/acs.iecr.5c00392","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c00392","url":null,"abstract":"A sustainable, template-free self-assembly synthesis was used to fabricate biomass-based, highly efficient HPCFs@FeCoNi@NC (HPCFs refer to helical/chiral porous carbon fibers at 700 and 800 °C carbonization temperatures, and NC is accredited to N-doped porous carbon structures) as electromagnetic wave absorbers (EMAs). The synthesis of HPCFs@FeCoNi@NC as an EMA circumvents prerequisite tiresome treatments, laborious work, high energy-intensive chemical fabrication, and precursors (e.g., MOF-74) and other organic binders (PVA, PVB, H₄DOT, etc.). The fabricated EMA exhibits top-notch electromagnetic wave (EMW) absorption capabilities with improved reflection loss (RL) across a broad spectrum, achieving efficient absorption bandwidth (EAB, RL ≤ −10 dB), covering 0.90–7.00 GHz over 3.00–18.00 GHz at a 1.00–6.00 mm matching thickness. Noticeably, HPCFs₇₀₀@FeCoNi@NC_2b as an EMA has gained an RL of −86.16 dB over 11.60 GHz, with the EAB covering 9.60–13.80 GHz (4.20 GHz) at a matching thickness of 2.60 mm. Furthermore, HPCFs₈₀₀@FeCoNi@NC_2b achieved an RL of −86.28 dB with an EAB of 2.20 GHz (covering 8.70–10.90 GHz) at a 2.44 mm matching thickness and 9.60 GHz. The EMA’s improved RL over a broad-spectrum EAB is accredited to its unique structural morphology, better dissipation/attenuation mechanisms of EMW, additional loss mechanisms, and so on. Likewise, the EMA’s ability to dissipate/attenuate EMW across low and high frequencies (3.00–18.00 GHz) makes it a novel contender for futuristic applications.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"99 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143819946","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}

{"title":"Bubble Motion and Collapse Behavior in High-Viscosity Fluids Falling Film Flow Field","authors":"Limin Hu, Yongjun Wang, Chen Su, Wenxing Chen, Wangyang Lu","doi":"10.1021/acs.iecr.4c04672","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c04672","url":null,"abstract":"Falling film flow significantly enhances devolatilization efficiency in polymer processing, predominantly facilitated by bubble dynamics. The falling film flow characteristics of high-viscosity fluids, the bubble motion, and collapse mechanism in the falling film flow field were investigated numerically and experimentally. The result shows that increased fluid velocity markedly alters bubble morphology, hastening bubble rupture and reducing the time taken for bubbles to reach the liquid film surface. With increasing fluid viscosity, the duration for bubble motion and collapse increases, especially in high-viscosity fluids where the bubble detaches from the liquid film surface, involving growth into a bubble film, followed by rupture near its peak. When the fluid viscosity is 10 Pa·s, the distance from the bubble film peak to the liquid film surface can reach up to 8 mm. Overall, the falling film flow field can promote the removal of bubbles in high-viscosity fluids.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"22 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143822893","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}