Industrial & Engineering Chemistry Research最新文献

{"title":"Optimization and Reaction Kinetics of Hydrodeoxygenation of 5-Hydroxymethylfurfural to 2,5-Dimethylfuran over Ni–Co Bimetallic Catalysts","authors":"Li Zhang, Wen Fang, Wenhua Bao, Afang Zhang, Dichao Shi","doi":"10.1021/acs.iecr.5c03334","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c03334","url":null,"abstract":"Selective production of 2,5-dimethylfuran (DMF), a promising liquid fuel, via hydrodeoxygenation (HDO) of 5-hydroxymethylfurfural (HMF) is crucial for sustainable biomass upgrading. In this study, a supported bimetallic Ni₆₀Co₄₀/SiO₂ catalyst and a reference Ni₁₀₀/SiO₂ catalyst, prepared via deposition–precipitation, were used to optimize HDO reaction conditions (temperature, 180–210 °C; hydrogen pressure, 1–3 MPa; HMF concentration, 0.15–0.3 mol/L). Results showed that the Ni₆₀Co₄₀/SiO₂ catalyst achieved complete HMF conversion with a 95% DMF yield under optimal conditions (200 °C, 2 MPa H₂ pressure, 0.23 mol/L HMF, and 180 min), surpassing the Ni₁₀₀/SiO₂ catalyst (80% DMF yield). A kinetic model for HMF conversion was developed, revealing first-order reaction kinetics. The apparent activation energy (<i>E</i>_a) for Ni₆₀Co₄₀/SiO₂ was 41.6 kJ/mol, which is lower than that for Ni₁₀₀/SiO₂ (60.2 kJ/mol). Quantitative analysis of the reaction pathways showed that hydrogenolysis of 2,5-bis(hydroxymethyl)furan (BHMF) to 5-methylfurfuryl alcohol (MFA) is the rate-limiting step. The model achieved excellent agreement with experimental data (<i>R</i> &gt; 0.96). Moreover, the Ni₆₀Co₄₀/SiO₂ catalyst was more stable than the Ni₁₀₀/SiO₂ catalyst over five reaction cycles. The difference in stability was analyzed in detail.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"97 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145183273","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":"High-Pressure Rheology of a Thermoreversible Protein Sol–Gel","authors":"Brian Paul, Abraham M. Lenhoff, Susana C. M. Teixeira, Norman J. Wagner, Eric M. Furst","doi":"10.1021/acs.iecr.5c01984","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c01984","url":null,"abstract":"Porcine gelatin gels were studied by in situ high pressure diffusing wave spectroscopy (HP-DWS) to measure the rheological effects of pressure and temperature on the sol–gel transition. Pressure-induced gelation occurs at temperatures above the ambient pressure gel transition temperature, suggesting that high pressure stabilizes the gel state. Using a transient network model, the elastic chain density is shown to follow a Barus-like scaling with applied pressure. The pressure-elasticity coefficients are significantly different for pressure-induced gels and compressed thermal gels, suggesting a competition exists between temperature-dependent hydrophobic interactions and pressure-dependent hydrogen bonding between gelatin chains. HP-DWS is used to map the pressure–temperature gel transition boundary, which shifts approximately 4 °C per 100 MPa. At higher pressures, the initial network at the critical gel condition exhibits a smaller fractal dimension and weaker gel strength. The implications of the results are discussed for other protein-based complex fluids and soft materials.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"118 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145183252","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":"Progress in Membrane Technology for the Enrichment of Individual Whey Proteins","authors":"Mairaj Khalid, Nayef Ghasem, Xing Yang, Karin Schroen, Akmal Nazir","doi":"10.1021/acs.iecr.5c00643","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c00643","url":null,"abstract":"There is significant commercial interest in whey proteins, particularly minor components such as lactoferrin and immunoglobulins. Although large-scale fractionation using membrane technology is feasible, achieving high purity remains challenging due to broad membrane pore size distributions and overlapping protein sizes in whey. This review explores advances in membrane-based separation processes tailored to isolate individual whey proteins with improved yield and purity. Innovations in process design, including cascade membrane systems, hybrid methods integrating chromatography or electrodialysis, and ultrafiltration (UF) optimization, have enhanced separation efficiency. Surface modifications, such as pH-responsive groups, nanoenhanced composites, and tailored charges, improved selectivity and reduced fouling. Feed pretreatments, including enzymatic cross-linking, preheating, and ionic adjustments, further refined UF by modifying protein size, charge, or solubility. Collectively, these strategies provide practical solutions for isolating specific whey fractions with enhanced functional and nutritional value, while addressing persistent industrial and scientific challenges in protein fractionation.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"2 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145153638","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":"Effects of Liquid Property Parameters on Spout Deflection in a Liquid-Containing Gas–Solid Spouted Bed Reactor: Quantitative Characterization and Action Mechanism","authors":"Yefeng Zhou, Huantao Dai, Junyuan Luan, Delong Feng, Luchang Han","doi":"10.1021/acs.iecr.5c02678","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c02678","url":null,"abstract":"Spout deflection is commonly observed in liquid-containing gas–solid spouted bed reactors (LC-GSSBRs) and can hinder their industrial application. However, the underlying mechanism of spout deflection remains insufficiently understood. To address this gap, the computational fluid dynamics-discrete element method approach is applied to investigate the effects of liquid property parameters (surface tension, liquid viscosity, and liquid content) on spout deflection. By the introduction of the particle number difference as a quantitative indicator, the liquid-induced mechanism of spout deflection is elucidated from the perspective of liquid bridge forces. The work demonstrates that surface tension is the dominant factor affecting spout deflection, which progressively weakens as the surface tension increases. In contrast, the inhibitory effect of liquid viscosity on spout deflection becomes evident only under low surface tension, primarily because surface tension suppresses the enhancing effect of viscosity on liquid bridge forces. Although the liquid content shows insignificant correlation with spout deflection, it exhibits a significant positive correlation with liquid bridge forces under high surface tension. Overall, changes in liquid property parameters influence liquid bridge forces, which, in turn, alter particle fluidization resistance and lead to distinct spout deflection behaviors under varying operating conditions. This work comprehensively elucidates the action mechanism of liquid property parameters on spout deflection, providing guidance for further investigation into the deflection mechanism and offering important insights for regulating spout deflection.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"17 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145140652","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":"Chemical Recycling of End-of-Life Tires Using Catalytic Pyrolysis: Effects of Catalysts and Process Conditions toward the Production of a Highly Aromatic Pyrolysis Oil","authors":"Stylianos D. Stefanidis, Eleni Pachatouridou, Eleni Heracleous, Angelos A. Lappas, Iacovos A. Vasalos","doi":"10.1021/acs.iecr.5c02163","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c02163","url":null,"abstract":"End-of-life tires (ELTs) represent both an environmental challenge and an opportunity as an untapped resource for materials and energy recovery. This work demonstrates the catalytic pyrolysis of ELTs using equilibrium FCC catalysts with varying metal contamination levels and ZSM-5 catalyst additives to produce highly aromatic oils with considerable promise for direct application. The investigation employed a systematic approach, screening catalysts in a batch reactor followed by validation in a continuous process development unit. The produced oils were characterized by quantitative methods to determine aromatic hydrocarbon yields and catalyst selectivity. Results showed strong agreement between the two setups with equilibrium FCC catalysts achieving 48 wt % oil yields containing up to 87 wt % aromatic hydrocarbons. Ni contamination on the catalyst shifted selectivity from monoaromatic to polyaromatic hydrocarbons and increased the overall aromaticity, rendering the oil attractive as a feedstock to produce carbon black and as a source of BTX and aromatic fuel additives.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"18 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145140855","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":"The Effect of Diffusion Limitations on the NH3–SCR Process over a Shaped Fe-Modified Clinoptilolite Catalyst","authors":"Magdalena Saramok, Katarzyna Antoniak-Jurak, Monika Ruszak, Bogdan Samojeden, Monika Motak, Marek Inger","doi":"10.1021/acs.iecr.5c03158","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c03158","url":null,"abstract":"Research was carried out on the catalytic effect of Fe-modified clinoptilolite in the selective catalytic NO_<i>x</i> reduction by NH₃ (NH₃–SCR) in the real tail gas stream, taken from the Łukasiewicz – INS pilot plant for testing the ammonia oxidation process. To obtain a catalyst with the desired textural parameters and increase the acidity of a zeolite and the content of Fe³⁺ active sites, clinoptilolite was modified with iron using a two-stage method, including dealumination and wet impregnation. Catalytic tests were performed over the shaped Fe-modified clinoptilolite to study the effect of diffusion limitations on the overall NH₃–SCR reaction rate. The effectiveness factor of the catalyst shaped into pellets was determined based on the Weisz modulus. It was found that diffusion limitations influence the rate of the contact process to a greater extent, the larger the size of the shaped catalyst body. The contact process over the pellets 5.0 mm in diameter and 4.8 mm high occurred in the diffusion regime, and the diffusion limitations were influenced more by Knudsen diffusion than by molecular diffusion. Simulation calculations of the <i></i><math display=\"inline\"><msub><mi>X</mi><mrow><msub><mrow><mi>NO</mi></mrow><mrow><mi>x</mi></mrow></msub></mrow></msub><mo>=</mo><mi>f</mi><mo>(</mo><mi>T</mi><mo>,</mo><mi>τ</mi><mo>)</mo></math> relationship were performed for various sizes of the catalyst pellets. It was found that the temperature had an insignificant effect on the shaped catalyst’s performance within the considered “temperature window”. The pellet size and contact time proved to be significantly more critical for achieving high conversion.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"94 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145153639","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":"Physics-Informed Neural Network with NSGA II and Levenberg–Marquardt Method for Kinetic Modeling in Heavy Oil Hydrocracking","authors":"Shahla Alizadeh, Souvik Ta, Ajay K. Ray, Lakshminarayanan Samavedham","doi":"10.1021/acs.iecr.5c02581","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c02581","url":null,"abstract":"Accurately modeling reaction kinetics in heavy oil hydrocracking is essential for optimizing reactor performance and improving product distribution predictions. This study proposes a novel hybrid framework that integrates a physics-informed neural network (PINN) with nondominated sorting genetic algorithm II (NSGA-II) and Levenberg–Marquardt (LM) optimization method to achieve fast and accurate estimation of kinetic parameters. Unlike conventional approaches, the proposed method combines global and local search: NSGA-II generates high-quality initial parameter estimates, while LM efficiently refines them, ensuring convergence within 300 epochs. This hybrid framework leverages a neural network to model time-evolving behavior, while a Runge–Kutta–based solver enforces reaction kinetics, enabling robust kinetic parameter estimation under physical constraints. Four kinetic models previously proposed in hydrocracking research were implemented as physics constraints and systematically evaluated using the PINN framework. Among them, the most detailed, referred to here as model 4, emerged as the most comprehensive and accurate, capturing all major saturates, aromatics, resins, and asphaltenes (SARA) conversions and byproduct formation (gas and coke). Building upon this, a refined 10-parameter kinetic model was proposed by excluding three low-sensitivity reaction parameters. The simplified model preserved all dominant pathways and demonstrated excellent predictive accuracy across four temperatures (360–400 °C), total error (data + physics MSE on mass fractions) was on the order of 10^–3 to 10^–2 across training, validation, and testing, with <i>R</i>² between 0.93 and 0.99. To prevent overfitting and improve generalization, early stopping and a 20% dropout strategy were employed. This study presents a novel application of a hybrid PINN framework that integrates a multiobjective evolutionary algorithm with numerical optimization for kinetic modeling in heavy oil hydrocracking. By embedding physical constraints into the learning process, the framework offers a scalable, interpretable, and accurate approach for estimating reaction parameters and capturing the dynamic behavior of the hydrocracking process.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"4 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145140848","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":"Amino Acids: Critical Oxidation Products in CO2 Capture by Aqueous Piperazine","authors":"Fred Closmann, Cameron S. Carter, Gary T. Rochelle, Fahad Alshehri","doi":"10.1021/acs.iecr.4c03927","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c03927","url":null,"abstract":"CO₂ capture by aqueous piperazine (PZ) or other amines must address the degradation of the amine by reaction with oxygen from the flue gas. Ammonia, ethylenediamine (EDA), formate, and oxopiperazine (OPZ) have previously been quantified as important degradation products of PZ. In this work, a quadrupole time-of-flight mass spectrometer (QTOF-MS) coupled to a high-performance liquid chromatograph (HPLC) detected six amino acids and their lactams and amides with PZ. These six amino acids were identified and quantified using anion chromatography with pulsed amperometric detection (PAD). Samples were hydrolyzed to amides with NaOH to allow analysis of the total amino acids. The hydrolyzed amino acids included aminoethylglycine (AEG), piperazineacetic acid (PZAA), glycine (GLY), and 3-oxopiperazineacetic acid (3OPZA), the lactam of ethylenediaminediacetic acid. The total amino acids in hydrolyzed pilot campaign samples were present at concentrations (140 mmol/kg), which likely enhanced the effective solubility of Fe²⁺/Fe³⁺ and increased the rate of PZ oxidation.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"42 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145140575","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":"Lithium Nitride-rich Li Protection Layer via Facile Lewis Acid–Base Reaction for Li Metal Batteries","authors":"Seokjun Kim, Taehyeong Kim, Wonjin Oh, Jinhyung Kim, Chanho Lee, Wooseop Jo, Junghyun Choi, Dongsoo Lee, Seho Sun","doi":"10.1021/acs.iecr.5c02132","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c02132","url":null,"abstract":"In this study, we present a scalable approach for forming a lithium nitride (Li₃N)-rich protection layer on Li metal, enabling practical applications for high-energy-density lithium metal (Li) batteries. This protection layer is developed through a simple Lewis acid–base reaction involving the direct contact of Li metal with xylylenediamine. This method employs a two-step solution coating process. First, the native oxide layer on the Li surface is removed via chemical polishing. Then, the Li₃N protection layer is coated onto the polished Li metal (Li₃N@Li). This ensures an effective chemical reaction between Li metal and xylylenediamine, leading to a robust protection layer. The Li nucleation and growth behavior of Li₃N@Li shows a dendrite-free morphology with dense and compact properties. Electrochemical evaluations in Li||Li symmetric cells demonstrate dendrite-free Li deposition at 0.5 mA cm^–2 for a capacity of 2 mA h cm^–2. Additionally, pairing the protected Li anode with a LiNi_0.8Co_0.1Mn_0.1O₂ (NCM811) cathode achieves an areal capacity of 5 mA h cm^–2. The resulting Li||NCM full cells exhibit stable cycling stability with 78.5% capacity retention and an average Coulombic efficiency of 99.8% for over 100 cycles. This work provides insights into the practical realization of high-energy-density Li metal batteries, offering a scalable solution for developing protection layers on Li metal anodes.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"73 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145140576","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":"Physics-Based Dynamic Modeling of Top-Fired Steam Methane Reforming Furnaces Integrating a Simplified Radiation Model","authors":"Zahra Moein kia, Ehsan Vafa, Fathollah Farhadi","doi":"10.1021/acs.iecr.5c02638","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c02638","url":null,"abstract":"A dynamic, physics-based model has been developed for steam methane reformers (SMRs) with conventional geometries to enable real-time optimization and control, offering a flexible framework adaptable to complex geometries and different operational conditions. Unlike computational fluid dynamics (CFD) models, this approach reduces computation time, making it ideal for online monitoring. The model divides the reformer into zones with uniform temperature and composition, formulating mass, energy, and momentum balances for each zone. Radiative heat transfer is analyzed using the Hottel-zone method with simplified exchange area calculations. Validation against steady-state experimental data confirms the model’s accuracy, with minor deviations linked to exchange area calculations. The quantitative assessment yielded a root mean squared error (RMSE) of 0.0156 for the hydrogen mole fraction and 24.84 K for the tube outer wall temperature, calculated with respect to the averaged profiles across cross sections along the furnace height. By solving nonlinear differential-algebraic equations (DAEs) dynamically, the model predicts temperature, composition, and pressure profiles of process and combustion gases, plus tube wall temperature. It captures transient behaviors, with time constants of 46, 40, and 24 min for process gas composition changes, flow reduction, and burner failure, respectively. Dynamic interactions between reformer subsystems are emphasized, as temperature fluctuations in one burner or tube row affect adjacent rows. The model supports dynamic balancing by maintaining safe tube wall temperatures during disturbances, enabling targeted fuel redistribution to reduce temperature nonuniformities, increase allowable operating temperatures, and improve reformer efficiency.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"22 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145140579","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}