Industrial & Engineering Chemistry Research最新文献

{"title":"Kinetic Model of Ag/MgO-Al2O3 Passive NOx Adsorber with Spillover Effects","authors":"Vinayak Bansal,Aayushi Shrivastava,Marvi Kaushik,Syed Saif Ali,Divesh Bhatia","doi":"10.1021/acs.iecr.5c04523","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c04523","url":null,"abstract":"A kinetic model based on mechanistic studies is developed and integrated with a reactor model to simulate the NOx adsorption–desorption behavior of a Ag/MgO-Al2O3 passive NOx adsorber (PNA). DRIFTS experiments are conducted to identify the surface species that support the model formulation. A multisite model is proposed in the absence of H2 and incorporates NOx spillover between the metallic and support sites. The model accurately predicts the NOx storage capacity and reproduces the key trends in the outlet concentration profiles. The enhancement in the NOx storage in the presence of H2 is also captured and is explained by the conversion of Ag2O to metallic Ag sites. Parametric studies further demonstrate the influence of NOx speciation on storage capacity and desorption profiles. Overall, the model offers mechanistic insights into multisite NOx storage pathways and accurately simulates PNA performance under varying conditions.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"53 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149152114","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":"Adaptive-Robust Mean-CVaR Optimization for Crude Oil Blending and Scheduling under Property Uncertainty","authors":"Xintong Zhang,Xiaoyong Gao,Liang Chen,Xin Zuo,Wanpeng Zheng,Xiaoguang Zhang,Michael Short","doi":"10.1021/acs.iecr.6c02347","DOIUrl":"https://doi.org/10.1021/acs.iecr.6c02347","url":null,"abstract":"Refineries stabilize the crude distillation unit feed by blending grades delivered under long-term contracts with cargoes purchased on the spot market. The true boiling point (TBP) yields of a delivered batch deviate from the nominal assay, and an occasional spot cargo departs sharply; therefore, the blended yields carry a tail risk. A deterministic schedule secures the blend only at the nominal yields, and scenario-based methods certify feasibility only at the sampled records. This paper proposes a two-stage adaptive robust optimization model with a mean-conditional value-at-risk (CVaR) objective for crude oil blending and scheduling under this uncertainty. A budget uncertainty set is calibrated from historical assays, affine decision rules adjust the blending ratios to the assayed deviations, and the CVaR of the yield deviation is evaluated on scenarios resampled from the same records. Feasibility is enforced over the entire uncertainty set, and linear programming duality keeps the model as a mixed-integer linear program. On 1,000 evaluation scenarios resampled from held-out assays, the risk term lowers the loss in tail periods by 23.3% relative to the risk-neutral adaptive benchmark, at a 2.3% premium in typical periods, and halves the per-period CVaR99 from 2.20 to 1.11 m%. The proposed model incurs no constraint violations out-of-sample, whereas its scenario-based counterpart violates an operating constraint in 8.1% of the periods whose realized deviations fall inside the calibrated uncertainty set. The formulation offers refineries a mathematically rigorous and computationally tractable strategy for holding blended yields on target under volatile crude supply.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"16 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149152082","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":"Influence of Network Architecture on Adsorption Efficiency of Flexible and Rigid Cross-Linked Guar Gum Xerogels for Selective Cationic Dye Removal","authors":"Sonai Dutta,Sayan Basak,Reetika Sarkar,Soumyadeep Chowdhury,Swagata Pahari,Abhijit Bandyopadhyay","doi":"10.1021/acs.iecr.6c01195","DOIUrl":"https://doi.org/10.1021/acs.iecr.6c01195","url":null,"abstract":"This study investigates how cross-linking architecture influences the selective adsorption of methylene blue (MB) from mixed dye solutions using guar gum (GG) based xerogels. Flexible networks were prepared with N,N-methylene bis(acrylamide) (MBA) and rigid networks with glutaraldehyde (GLU). The MBA-cross-linked xerogel (GMBA2) exhibited higher swelling (280%) and porosity than the rigid GGLU7. Under optimal circumstances (pH 8, 330 K, 60 min), GMBA2 removed 98.1% of methylene blue with a maximum adsorption capacity of 235.44 mg·g–1, while GGLU7 removed 82.1% of the dye. Adsorption kinetics were consistent with the pseudo-second-order model, but equilibrium results were best represented by the Langmuir isotherm, indicating monolayer adsorption on homogeneous active sites. Thermodynamic study showed the adsorption process as spontaneous and favorable. Furthermore, GMBA2 maintained 96.7% of its adsorption effectiveness after five adsorption–desorption cycles, indicating high reusability. DFT calculations show a favorable binding free energy of −85.63 kJ·mol–1 between MB and the flexible polymer network. Molecular dynamics simulations confirm stable hydrogen-bonding interactions between MB molecules and hydroxyl groups within the xerogel matrix. Overall, the findings show that flexible cross-linking designs considerably improve swelling, intermolecular interactions, and selective cationic dye adsorption, providing an efficient and sustainable method for wastewater treatment applications.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"8 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149152083","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":"Process Design, Techno-Economic Analysis, and Life-Cycle Assessment of Low-Temperature Catalytic Graphitization of Petroleum Coke to Graphite at Scale","authors":"Deepshika Dutta,Ramu Banavath,Peter Samora Owuor,Micah J. Green,M. M. Faruque Hasan","doi":"10.1021/acs.iecr.6c03484","DOIUrl":"https://doi.org/10.1021/acs.iecr.6c03484","url":null,"abstract":"Graphite is a critical material with many applications, but existing synthetic graphite production is highly energy and capital intensive. Recent experimental advances in the catalytic conversion of petroleum coke (petcoke) have shown a great promise to produce battery-grade graphite at substantially lower temperatures and with shorter batch durations. However, the scale-up and industrial viability of petcoke-derived catalytic graphite processes are unknown. In this work, we report a detailed process flowsheet and a techno-economic and cradle-to-gate life-cycle assessment of an iron-catalyzed petcoke-to-graphite process integrating closed-loop regeneration, multistage leaching, and heat integration at scale. Our techno-economic analysis suggests that the process could produce graphite at production costs ranging $3.57–11.3 per kg of graphite, depending on batch throughput, with 90% of the catalyst and most of the acid recovered. Our life-cycle assessment indicates a baseline emission of 14.3 kg CO2 eq per kg, which can be further reduced to 11.1 kg CO2 eq per kg using renewable electricity and green hydrogen. A probabilistic cash-flow analysis projects an 11-year median payback and a 93.2% probability of a positive net present value, indicating catalytic graphitization is a viable, lower-emission alternative to conventional synthetic graphite.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"12 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149152084","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":"Dual-Network Toughening of Aramid Nanofiber/MXene Core–Shell Fibers with Boosted Mechanical and Electrical Performance","authors":"Changhua Yang,Can Liu,Yeling Xie,Hengtong Zhang,Min Nie","doi":"10.1021/acs.iecr.6c02633","DOIUrl":"https://doi.org/10.1021/acs.iecr.6c02633","url":null,"abstract":"MXene-based fiber electronics have gained significant attention due to their superior performance. However, the potential applications are limited by drawbacks, including poor spinnability, inferior mechanical properties, and weak stability during practical applications. In this study, a core–shell fiber electronic was prepared via coaxial microfluidic spinning. Specifically, a dual-network architecture composed of an aramid nanofiber (ANF) entanglement network and an ANF-MXene hydrogen-bonding network was introduced in the core, while a protective encapsulation of ANFs was constructed in the shell. The MXene nanosheets were interconnected by the entangled ANFs and anchored via the ANF-MXene hydrogen-bonding network, leading to improved spinnability of the MXene suspension. Consequently, the resultant ANF/MXene fiber (AMF) exhibited enhanced mechanical properties. By incorporating thermochromic microcapsules into the shell layer, the AMF showed proof-of-concept thermochromic temperature indication and Joule-heating functions. Moreover, the enhanced stability of the ANF-MXene hybrid network holds significant potential in applications as stable strain sensors, enabling the precise detection of small deformations. This research presents a one-step fabrication method for high-performance fiber electronics with good mechanical properties, significantly broadening the application prospects of MXene-based electronics.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"29 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149152085","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":"Population-Balance Modeling of Oligomer Evolution and Reactor-Configuration Effects in Poly(ethylene terephthalate) Glycolysis","authors":"Shu-Qi Zhang,Xiao-Sa Liu,Fan Ju,Jing-Yi Yang,Zi-Bin Huang,Pei-Qing Yuan","doi":"10.1021/acs.iecr.6c02834","DOIUrl":"https://doi.org/10.1021/acs.iecr.6c02834","url":null,"abstract":"In zinc acetate-catalyzed poly(ethylene terephthalate) (PET) glycolysis in ethylene glycol, PET conversion and bis(2-hydroxyethyl) terephthalate (BHET) yield cannot resolve the oligomer distributions governing separation and reactor staging. We develop a repeat-unit-conserving population balance model resolving degree of polymerization (DP) for this reaction. It couples heterogeneous solid scission and interfacial fragment release with liquid-phase internal scission, terminal BHET formation, and reverse condensation in a shrinking-core accessibility framework. Calibrated at 140–180 °C, it reproduces conversion and BHET yield with RMSEs of 0.066 and 0.061, and semiquantitative chromatographic trends at 180 °C support the predicted shift toward dimers. At 220 °C and equal volume, replacing one stirred tank with plug flow raises BHET yield from 74.5% to 82.2% while reducing DP > 4 residues by 99.81%; two tanks capture 65.7% of this gain and a two-tank–plug-flow hybrid 96.6%. The framework links chain-length evolution to reactor screening against yield and residue specifications.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"29 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149152161","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":"Sinuspiral Microchannel: A Novel Inertial Microfluidic\u0000Device for High-Efficiency Isolation of Circulating Tumor Cells","authors":"Hamid Jannat Rostami,Amirreza Khodayari,Sina Ebrahimi,Mohammadmahdi Topaheidari,Amir Shamloo","doi":"10.1021/acs.iecr.6c03725","DOIUrl":"https://doi.org/10.1021/acs.iecr.6c03725","url":null,"abstract":"Abstract Effective separation of circulating tumor cells (CTCs) from white blood cells (WBCs) plays a vital role in enhancing cancer diagnosis, assessing treatment effectiveness, and promoting progress in personalized medicine development. Inertial microfluidic systems have recently emerged as an attractive method for cell sorting, offering marker-independent and large-scale separation performance while maintaining the physiological integrity of the cells. Nevertheless, traditional designs often encounter trade-offs between separation performance, flow stability, and device compactness. To address these limitations, the present research proposes a novel microfluidic platform, named Sinuspiral, which is designed with optimized geometrical features to improve the efficiency of CTC separation. The proposed microchannel was optimized using finite element method (FEM) simulations, where key parameters─including inlet flow rates, aspect ratio, U-shaped curvature radius, radius ratio, and number of loops─were systematically analyzed to maximize separation performance. Simulation outcomes revealed that the influence of curvature and the induced secondary flow structures are essential for attaining precise, size-dependent cell separation. When functioning at optimal parameters─comprising a sample flow rate of 0.09 mL/min, a sheath flow rate of 0.18 mL/min, an aspect ratio of 0.5, a U-shaped curvature radius of 100 μm, a radius ratio of 0.03, and seven channel loops─the developed microchannel achieved a separation purity and efficiency of 100% in simulation analyses. Experimental verification conducted with manufactured Sinuspiral microchips and biological samples comprising WBCs and MCF-7 cells (serving as CTC models) demonstrated the device’s strong operational capability, attaining a separation purity of 93.0 ± 2.7% and an efficiency of 96.7 ± 1.6%. These findings highlight the Sinuspiral system’s promise as a highly efficient and economically viable platform for isolating rare circulating cells. This study lays the groundwork for future progress in inertial microfluidic technologies, offering a practical and efficient platform for biomedical and clinical uses, with specific significance for CTC enrichment and cancer diagnosis.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"6 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149151333","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":"Study on Efficient\u0000Extraction of\u0000 Curcuma longa\u0000 Essential Oil Using Natural Deep Eutectic Solvents\u0000Screened by COSMO-RS Combined with Ultrasonic Assistance and Its Mechanism","authors":"Yu Chen,Huayang Yu,Chuanrun Li,Xiaoli Wang,Yichun Dong,Zhigang Lei,Feng Li,Yanyan Guo","doi":"10.1021/acs.iecr.6c02918","DOIUrl":"https://doi.org/10.1021/acs.iecr.6c02918","url":null,"abstract":"Abstract This study developed an eco-friendly and efficient natural deep eutectic solvent-based ultrasound-assisted hydrodistillation (NADES-U-HD) method for Curcuma longa essential oil (CEO) extraction. First, 4 ideal NADESs were screened from 1225 combinations via the Conductor-like Screening Model for Real Solvents (COSMO-RS). Then, structural and physical property characterizations were carried out. Combined with extraction experiments, [Lauric acid] [Oleic acid] ([LA][OA]) was identified as the best-performing NADES, consistent with COSMO-RS predictions. The best extraction parameters were determined: ultrasonic temperature = 40 °C, time = 28 min, power = 320 W, and ratio of NADES to turmeric powder = 1.71:1 mL/g, achieving an average CEO yield of 12.049%. The NADES-U-HD method delivered the highest yield (74.70% higher than HD), elevated relative contents of key active components (Ar-turmerone, turmerone, curlone), and enhanced cell viability and antioxidant activity. Mechanistic investigations by powder characterizations, quantum chemical (QC) calculations, and molecular dynamics (MD) simulations revealed that LA and OA form hydrogen bonds (HBs) with cellulose, disrupting the cell wall HB network to facilitate CEO release. The main CEO components interact with LA/OA hydroxyl groups via O–H···O HBs (through their carbonyl O) and van der Waals (vdW) forces, promoting dissolution in NADES and boosting extraction efficiency. This work provides a green and efficient method for CEO extraction, deepens insight into the NADES-U-HD process and its extraction mechanism, and offers a theoretical basis for industrial applications.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"10 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149151277","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":"Optimizing the\u0000Ablation Performance of Silicone Rubber\u0000Composites by Controlling the Vinyl Content","authors":"Funing Liu,Yue Tian,Liwei Yan,Hao Zhang,Zhaohui Lu,Junliang He,Zhengguang Heng,Shengtai Zhou,Yang Chen,Huawei Zou","doi":"10.1021/acs.iecr.6c03769","DOIUrl":"https://doi.org/10.1021/acs.iecr.6c03769","url":null,"abstract":"Abstract The influence of cross-linking density on the mechanical properties of silicone rubber (SR) is well-established, but its role in ablation and thermal protection under thermomechanical coupling remains unclear. Herein, vinyl methyl silicone rubber (VMQ) composites with different vinyl contents were prepared to regulate the cross-linked network. Results indicated that the low vinyl content reduced cross-linking density, enhanced segmental mobility and stress relaxation, and achieved a tensile strength of 7.12 MPa and an elongation at break of 923%. During stress ablation, the low-cross-link-density network relieved stress concentrations caused by tensile loading, thermal stress, and pyrolysis shrinkage, thereby suppressing microcrack propagation in the ceramicized protective layer and maintaining a continuous thermal-insulation barrier. Consequently, burn-through was delayed: a 3 mm thick specimen under 10% strain and a heat flux of 1 MW/m2 reached 82 s. These findings provide molecular design guidance for flexible SR composites combining mechanical robustness and ablation resistance.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"199 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149151329","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 Modulation\u0000of Network Architecture and\u0000Interfacial Interactions in Chloroprene Rubber Nanocomposites for\u0000Ultrahigh Dynamic Durability","authors":"Mingmei Jin,Binzhi Wang,Shufang Luo,Shuo Wang,Yuanjin Zhao,Aihua He","doi":"10.1021/acs.iecr.6c04133","DOIUrl":"https://doi.org/10.1021/acs.iecr.6c04133","url":null,"abstract":"Abstract Chloroprene rubber (CR), with superior chemical stability and damping properties, exhibits inadequate dynamic performance that constrains its service life. Herein, a synergistic modulation strategy integrating polymer networks, filler networks, and interfacial interactions is proposed for CR-based nanocomposites with ultrahigh dynamic durability. A series of chain-end-functionalized trans-1,4-poly(isoprene-co-butadiene) copolymers (F-TBIR) with varying amine-capped efficiency (CE, 20–52 mol %) and adequate crystallinity were synthesized. Then the structure and properties of CR/F-TBIR (90/10) blends were systematically investigated. The results indicated that both the CR-F-TBIR phase interactions and the rubber–filler interactions increased obviously with the increase in the CE of F-TBIR. These were reflected in the gradually reduced difference in glass-transition temperature (ΔTg) between CR and F-TBIR, further decreased F-TBIR domain size, more blurring phase interface and the increased bound rubber content in the CR/F-TBIR compounds with the increase in CE of F-TBIR. A much better filler dispersion was observed in the CR/F-TBIR vulcanizates with the increase in CE of F-TBIR. When compared with the CR vulcanizate, CR/F-TBIR vulcanizates demonstrated significantly improved dynamic fatigue resistance and almost unchanged damping properties. Notably, the CR/F-TBIR3 (CE = 52 mol %) vulcanizate exhibited a 265% higher crack-initiation flexural fatigue lifetime and a 24% higher tensile fatigue lifetime. The correlations between structure and properties, as well as the mechanism for the significantly improved dynamic fatigue properties of the CR/F-TBIR3 composite, were proposed. The facile and readily implementable blending strategy that incorporates a minor component of crystalline F-TBIR enables the fabrication of high-longevity CR-based nanocomposites for dynamic sealing and vibration damping applications.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"10 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149151330","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}