Industrial & Engineering Chemistry Research最新文献

{"title":"Pyrazine Formation from Saccharides and Alanine under Hydrothermal Conditions","authors":"Ivan Kristianto, Brian S. Haynes, Alejandro Montoya","doi":"10.1021/acs.iecr.5c03043","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c03043","url":null,"abstract":"The reaction products, mechanisms, and kinetics of alanine reacting with saccharides (specifically cellobiose and glucose) under hydrothermal conditions (220–280 °C; 0.5–3 s) have been studied to understand the formation of nitrogen species in biofuels. The nitrogenous species found in the product mixture, including ammonia, ethylamine, and pyrazines, account for 50 to 75% of the total nitrogen balance. The carbonaceous products in the mixture are fructose, glyceraldehyde, dihydroxyacetone, formic acid, acetic acid, and furans. Our kinetic analysis shows that the nature of saccharides and amino acids plays an important role in the Maillard reaction rate. The Maillard reaction involving saccharides and amino acids with larger structures (such as cellobiose and alanine), proceeds more slowly than reactions involving simpler molecules (such as glucose and ammonium). For instance, at 280 °C, we deduce the rate constants of cellobiose–alanine and glucose–alanine = 0.011 and 0.035 s^–1 mM^–1, respectively. We proposed that when cellobiose and alanine are subjected to hydrothermal conditions, the primary pathway for pyrazine formation occurs as cellobiose decomposes into glucose, which then reacts with alanine following the Maillard reaction scheme.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"28 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145283705","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":"Simultaneous Influence of Electrolytes and pH on Solubility and Distribution Coefficients of Ionizable Pharmaceuticals","authors":"Espen Fritschka, Gabriele Sadowski","doi":"10.1021/acs.iecr.5c03013","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c03013","url":null,"abstract":"The influence of electrolytes (NaCl or KCl) and pH on solubility and octanol–water distribution was investigated for the active pharmaceutical ingredients (APIs) naproxen, ibuprofen, and lidocaine. The solubilities and partition coefficients were measured by UV/vis spectroscopy. The thermodynamically consistent framework for applying ePC-SAFT to ionizable APIs developed in previous work was expanded to account for electrolytes. Their influence on pH-dependent solubilities was fully predicted in quantitative agreement with experimental data. The octanol–water distribution coefficients of the APIs were obtained in good agreement with the experimental findings. This is noteworthy, as all model parameters were taken from the literature or determined from data on the pure components or binary subsystems. The model revealed that electrolytes decrease the degree of ionization of the APIs, which affects both their solubility and octanol–water distribution coefficients. Compared to electrolyte-free systems, the API solubility decreased by 30%, while their distribution coefficients increased 3-fold per mole of electrolyte.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"35 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145283731","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":"Optimal Process Synthesis of Pesticide Production Considering Variable Demands and Raw Material Prices","authors":"Austin Johnes, Faisal Khan, M. M. Faruque Hasan","doi":"10.1021/acs.iecr.5c02394","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c02394","url":null,"abstract":"In pesticide manufacturing, the handling and storage of hazardous chemicals are routinely performed under extreme conditions. Demand variability, particularly short-term and seasonal shifts, can exacerbate safety risks by increasing the need for extended storage of dangerous intermediates. Temporal and seasonal fluctuations in product demands as well as dynamic market prices of raw materials can greatly affect the cost-effectiveness, operational efficiency, and safety of pesticide production. To address these challenges, we present a superstructure flowsheet optimization approach for the selection of optimal processing routes to produce glyphosate─the world’s most widely used herbicide─under varying feedstock costs and product demand profiles. A hierarchical, bilevel superstructure representation allows for adjusting the fidelity of design while enabling simultaneous design and planning of pesticide production processes. We apply the approach for designing a glyphosate plant for meeting time-varying demands in the San Joaquin Valley of California. The results show that varying demand profiles significantly influence process design, affecting both the selection of chemical routes and storage requirements. Additionally, dynamic feed pricing introduces complex trade-offs, highlighting the need for an integrated approach toward future expansion to include both safety and economic considerations.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"9 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-10-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145283708","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":"A Mechanistic Study of the Influence of Oxygen on Free Radical Polymerization of Styrene","authors":"Aleksandar Sladojević, Shaghayegh Hamzehlou, Nicholas Ballard, Jose R. Leiza","doi":"10.1021/acs.iecr.5c03038","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c03038","url":null,"abstract":"In commercial production of polystyrene by free radical polymerization, the presence of trace amounts of oxygen can lead to the formation of toxic, volatile side products such as benzaldehyde and formaldehyde as well as peroxides, which can cause safety issues during polymerization, as well as during subsequent application. In an effort to develop strategies to reduce this issue, in this work, the influence of oxygen on the radical polymerization of styrene is explored. First, results from a series of solution polymerizations in the presence of varying oxygen concentrations are shown. The experimental results reveal that while the rate of polymerization is only slightly affected by the presence of oxygen, there is a significant decrease in the molar mass and a significant increase in the concentration of aldehydes produced as the oxygen concentration increases. To complement the experimental findings, a mathematical model is described to predict the effects of oxygen on polymerization in terms of the production of undesirable volatile organic compounds (VOCs), notably benzaldehyde and styrene oxide, as well as the evolution of molar masses and conversion. It is hoped that in the future, this model can help in the development of strategies to minimize the production of VOCs resulting from the presence of trace amounts of oxygen during free radical polymerization of styrene.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"37 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-10-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145283709","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":"Green Energy Efficiency Diagnosis of Ethylene Oxide Dehydration and Refining Unit Based on Dynamic Modeling","authors":"Lianghao Bao, Yimin Wang, Dejun Ma, Chao Wang, Yu Zhuang, Linlin Liu, Jian Du","doi":"10.1021/acs.iecr.5c01944","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c01944","url":null,"abstract":"Ethylene oxide, a crucial ethylene derivative, is synthesized through direct ethylene oxidation, yet its dehydration and refining unit grapples with significant challenges including excessive energy consumption, high CO₂ emissions, and substantial wastewater discharge. These environmental and energy efficiency concerns underscore the urgent need for innovative diagnostic and optimization approaches to enhance the sustainability of industrial processes. Traditional energy efficiency analyses, while effective for pinpointing bottlenecks in steady-state operations, fall short in capturing the complexities of dynamic processes during disturbances such as feed fluctuations or temperature variations. These conventional methods often fail to provide detailed operational insights or account for nuanced efficiency shifts and environmental impacts under such conditions. To overcome these limitations, this study introduces a pioneering unit-equipment hierarchical green efficiency diagnostic framework, integrating dynamic modeling with a slack-based measure network data envelopment analysis model. This novel approach enables precise tracking of efficiency transitions during dynamic disturbances by incorporating multidimensional indicators─energy consumption, CO₂ emissions, and wastewater discharge─offering a comprehensive evaluation from the unit to the equipment level. Unlike traditional methods, this framework excels in identifying optimization potential under varying operational conditions, establishing a groundbreaking pathway for energy conservation and emission reduction in dynamic industrial processes. Results indicate that disturbances involving 10% feed increase or 5 °C temperature reduction significantly degrade unit efficiency. Detailed equipment-level diagnostics identified T-310 as a critical inefficiency source with substantial optimization potential. Its liquid level regulation via cascade control modification demonstrated measurable improvements: During 5 °C temperature reduction and 10% feed increase, the utility saving potential was released by 92.35 and 117.62 kgce, respectively. The CO₂ emission reduction potential was released by 4.99 and 90.40 kg, respectively.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"38 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145261182","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":"Kinetic Modeling and Catalyst Characterization for Operational Molecular Management of Hydrocracking Processes","authors":"Chufan Wu, Nan Zhang, Robin Smith","doi":"10.1021/acs.iecr.5c03000","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c03000","url":null,"abstract":"Hydrocracking processes are one of the most important refining processes to convert heavy petroleum fractions into valuable petrochemical feedstocks. However, there is a lack of research in operational molecular management for such processes. This study introduces a practical modeling framework to support operational molecular management in hydrocracking processes, addressing gaps between kinetic modeling and plant molecular data availability. The model integrates molecular-level reaction kinetics through a simplified Molecular Type-Homologous Series (MTHS) method, combined with catalyst activity tracking. Designed for compatibility with routine plant data, such as bulk oil properties and operating conditions, it enables realistic simulation of hydrocracking dynamics. The model achieves high accuracy, with mean absolute error within 2% for product yields and ∼ 0.8K for reaction temperatures. Sensitivity analysis further validate the model’s ability to reflect operational trends, demonstrating its potential to guide decision-making and to support operational molecular management. This framework bridges molecular-level reactor modeling with plant-operable input, laying a foundation for future application in online or real-time optimization.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"119 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145283172","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":"Robust Hierarchical Flower-Like ZnO/PAN Nanofibrous Membranes for Efficient Air Filtration","authors":"Weijian Zhou, Zehuihuang Liao, Yilin Shi, Daohua Sun","doi":"10.1021/acs.iecr.5c02658","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c02658","url":null,"abstract":"Developing an inhibition air filter that can efficiently filter fine particulate matter and maintain low-pressure resistance still faces significant challenges. A rough-surfaced PAN composite nanofibrous membrane loaded with flower-like ZnO was successfully fabricated via blend electrospinning and hydrothermal synthesis. Compared to PAN nanofibrous membranes (PAN NFMs) and commercial ZnO/PAN NFMs, flower-like ZnO/PAN NFMs achieved 99.99 and 99.59% filtration efficiencies for PM_10–2.5 and PM_0.3, respectively, at a low pressure drop of 88 Pa. It demonstrated outstanding filtration stability under varying airflow intensities and during a 300 min long-term test, with antibacterial rates of 99.3 and 98.5% against <i>E. coli</i> and <i>S. aureus</i>, respectively. SEM, AFM, and BET analyses revealed that the wrinkled fiber surfaces and flower-like ZnO synergistically enhanced PM diffusion and interception effects by increasing surface roughness and specific surface area. Additionally, airflow channels formed by the transition flow in fine-diameter fibers and flower-like cavities significantly mitigated pressure drop elevation.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"115 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145261183","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":"Photocatalytic Reduction and In Situ Superstable Mineralization of CrVI to PW12@ZnCr-LDH and Its Application for Efficient PET Glycolysis","authors":"Haoran Wang, Xiaofeng Pang, Dongyuan Cui, Menghan Huang, Sai An, Yu-Fei Song","doi":"10.1021/acs.iecr.5c03461","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c03461","url":null,"abstract":"The removal of toxic, highly soluble, and nonbiodegradable hexavalent chromium (Cr^VI) has been a major challenge for wastewater purification technologies. Herein, the <i>in situ</i> superstable mineralization strategy was applied for the complete removal of Cr (including Cr^VI and Cr^III) in aquatic systems. Detailed <i>quasi in situ</i> X-ray diffraction (XRD) and transmission electron microscopy (TEM) revealed that under visible-light irradiation, Cr^VI can be <i>in situ</i> superstably mineralized in the form of PW₁₂@ZnCr-LDH (K_sp ≈ 10^–60) by using PW₁₂@ZIF-8 (PW₁₂ = H₃PW₁₂O₄₀·nH₂O). The removal efficiencies of total Cr can reach &gt; 99.9% in 24 h, and the maximum mineralization capacities of PW₁₂@ZIF-8 toward Cr^VI can achieve 224.6 mg g^–1, surpassing most Cr mineralizers reported so far. On the basis of the results of X-ray absorption fine structure (XAFS), electron spin resonance (ESR), <i>etc.</i>, the removal mechanism was proposed as follows: the Cr^VI can be reduced to Cr^III by the intermediate ·O₂^– and ·OH generated by PW₁₂@ZIF-8 under visible-light irradiation, and the Cr^III in the presence of slowly released Zn²⁺ from PW₁₂@ZIF-8, leading to <i>in situ</i> formation of PW₁₂@ZnCr-LDH. Furthermore, the mineralized product PW₁₂@ZnCr-LDH was used for polyethylene terephthalate (PET) glycolysis, which demonstrated a high BHET yield of 83.12% and excellent applicability to various postconsumer PET. This work provides a new pathway for the Cr^VI-containing wastewater treatment and utilization of the recycled Cr resource.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"38 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145261185","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":"Effect of Organic Vapors on the Behavior of Air Bubbles in Solutions of Nonionic and Ionic Surfactants","authors":"Dominik Kosior, Georgi Gochev, Piotr Batys, Łukasz Witkowski, Klaudia W. Zaręba, Piotr Warszyński, Jan Zawala","doi":"10.1021/acs.iecr.5c02608","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c02608","url":null,"abstract":"We explored the physicochemical aspects of the problem of a rising air bubble in an aqueous surfactant solution, where saturated <i>n</i>-hexane vapor is present within the bubble. The rising velocity profiles of these bubbles were measured in pure water and salt-free solutions of a nonionic (<i>n</i>-octanol) or cationic (dodecyltrimethylammonium bromide, C₁₂TAB) surfactant at various concentrations. They were compared with the results for corresponding hexane-free systems. Additionally, dynamic surface tension for stationary bubbles was measured using bubble profile analysis tensiometry. To support these experimental data, we conducted an investigation using molecular dynamics (MD) simulations. For pure water, both surface tension measurements and MD simulations confirmed the adsorption of <i>n</i>-hexane molecules from the vapor phase to the stationary water interface, which is consistent with the literature reports. However, the rising bubble velocity was not affected by <i>n</i>-hexane vapor. We discuss this intriguing finding within the context of hydrodynamic forces. In the surfactant systems, a strong effect of coadsorption of surfactant from the solution and <i>n</i>-hexane from the vapor phase was observed in all investigations. The surface tension isotherms were theoretically described using a modified Frumkin adsorption model, additionally accounting for the ionic nature of C₁₂TAB and the coadsorption of <i>n</i>-hexane from the vapor. The free energy of adsorption exhibited a strong correlation with the free energy profiles at the interface, as determined by MD simulations. The rising bubble data were theoretically analyzed in terms of the drag coefficient and the extent of bubble deformation. However, studies of the bubble velocity profiles revealed some unusual features, particularly during the dynamic layer formation phase.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"34 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145261410","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":"Synergistic Micellization and Vesicle Formation in Bile Salts and Dihexadecyldimethylammonium Bromide Mixed Systems","authors":"J. Kashiyani, V. Patel, M. Khimani, J. K. Parikh, K. Kuperkar, S. Kumar, V. K. Aswal, P. Parekh","doi":"10.1021/acs.iecr.5c02984","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c02984","url":null,"abstract":"The design of tunable self-assembly systems is increasingly important for the development of advanced nanostructures in biomedical applications. Single-surfactant assemblies often suffer from limited stability and adaptability, whereas mixed surfactant systems, particularly those combining biologically relevant bile salts with double-tailed cationic surfactants, offer enhanced physicochemical properties. However, comprehensive experimental investigations into their micellar interactions, thermodynamic stability, and aggregation morphologies remain limited. In this study, the self-assembly behavior of sodium cholate (NaC) and sodium deoxycholate (NaDC) with dihexadecyldimethylammonium bromide (DHDAB) in aqueous solution was systematically examined. Surface tension and conductivity measurements across varying mole fractions were analyzed using the Clint, Rubingh, and Rosen models to determine the critical micelle concentration (CMC), surface excess concentration (Γ_max), minimum molecular area (A_min), and interaction parameters (β_m, β_o), along with the thermodynamic characteristics of micellization. Negative interaction parameter values and consistently low CMCs across all compositions confirmed strong synergistic interactions between the amphiphilic constituents. The thermodynamic stability of micellization is governed by electrostatic complementarity, hydrophobic chain disparity, intermolecular hydrocarbon interactions, and ion–dipole forces. Complementary structural analyses using dynamic light scattering (DLS), small-angle neutron scattering (SANS), and transmission electron microscopy (TEM) revealed the formation of vesicular micelles, consistent with predictions of the packing parameter and cooperative self-assembly. Thermodynamic analyses further confirmed that micellization is spontaneous and predominantly driven by entropy. Overall, these findings demonstrate that bile salt–cationic surfactant mixtures can generate stable and tunable vesicular assemblies, providing a molecular framework for nanocarrier development, controlled drug release, and sustainable material formulations, while emphasizing the need for further studies on their biocompatibility and functionalization for targeted delivery.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"24 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145261413","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}