Industrial & Engineering Chemistry Research最新文献

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Capturing Thermaland Hydrodynamic Heterogeneity inPolymorphic Crystallization Scale-Up via Physics-Inspired MulticompartmentalPopulation Balance Models 通过物理启发的多室种群平衡模型捕获多晶化放大中的热和流体动力学非均质性
IF 4.2 3区 工程技术
Industrial & Engineering Chemistry Research Pub Date : 2026-10-15 DOI: 10.1021/acs.iecr.6c02482
Yung-Shun Kang,Antonello Raponi,Zoltan K. Nagy
{"title":"Capturing Thermal\u0000and Hydrodynamic Heterogeneity in\u0000Polymorphic Crystallization Scale-Up via Physics-Inspired Multicompartmental\u0000Population Balance Models","authors":"Yung-Shun Kang,Antonello Raponi,Zoltan K. Nagy","doi":"10.1021/acs.iecr.6c02482","DOIUrl":"https://doi.org/10.1021/acs.iecr.6c02482","url":null,"abstract":"Abstract Scaling up crystallization processes is notoriously difficult for polymorphic systems, where spatial heterogeneities in temperature and hydrodynamics dictate nucleation, growth, agglomeration, and solid-form selection. Conventional population balance models (PBMs) generally assume perfect mixing and uniform thermal conditions─assumptions that fail at industrial scales. Conversely, fully coupled Computational Fluid Dynamics-Population Balance Equation (CFD-PBE) approaches are often computationally prohibitive for iterative design optimization. In this work, we develop a physics-inspired multicompartment PBM to account for hydrodynamic and thermal heterogeneity with high computational efficiency. The crystallizer is partitioned into dynamically connected compartments that represent key sources of heterogeneity with clear physical meaning─such as wall regions, free-surface effects, impeller zones, and bulk fluid regions─guided by short-time CFD simulations. CFD-derived intercompartment fluxes, turbulent energy dissipation rates, and wall-induced thermal effects are incorporated into a compartmental thermal model coupled with the PBM. Case studies on enantiotropic p-aminobenzoic acid and monotropic l-glutamic acid demonstrate that spatial temperature gradients and energy-dissipation-dependent kinetics reshape predicted crystal size distributions and predicted polymorphic outcomes, even when predicted bulk concentration appears uniform. This framework bridges the gap between well-mixed PBMs and fully coupled CFD-PBE, enabling robust digital design and scale-up for complex polymorphic systems.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"33 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149209999","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Washing-EngineeredGraphene Aerogels: From Acid Etchingto Electrolyte-Targeted Energy Storage Performance 洗涤工程石墨烯气凝胶:从酸蚀刻到电解质定向储能性能
IF 4.2 3区 工程技术
Industrial & Engineering Chemistry Research Pub Date : 2026-10-15 DOI: 10.1021/acs.iecr.6c03684
Shutong Ni,Yalin Luo,Meiwen Zhu,Ling Wu,Binghua Zhou,Zhipeng Wang,Zheng-Hong Huang,Gang Liu,Ming-Xi Wang
{"title":"Washing-Engineered\u0000Graphene Aerogels: From Acid Etching\u0000to Electrolyte-Targeted Energy Storage Performance","authors":"Shutong Ni,Yalin Luo,Meiwen Zhu,Ling Wu,Binghua Zhou,Zhipeng Wang,Zheng-Hong Huang,Gang Liu,Ming-Xi Wang","doi":"10.1021/acs.iecr.6c03684","DOIUrl":"https://doi.org/10.1021/acs.iecr.6c03684","url":null,"abstract":"Abstract The porous structure and surface chemistry of graphene aerogels (GAs), critical to their energy storage performance in aqueous supercapacitors, can be effectively modulated by postoxidation washing treatments. In this study, three graphene aerogel samples, namely water-washed graphene aerogel (GA-W), acid–water cowashed graphene aerogel (GA-A/W), and acid-washed graphene aerogel (GA-A), were prepared through hydrothermal assembly of graphene oxide with different washing protocols. Experimental characterizations and density functional theory calculations confirm that residual protons trigger the transformation of carbonyl groups to hydroxyl moieties, accompanied by lattice distortion and pore collapse. Electrochemical measurements show that GA-W with a microporous structure and intact sp2 network achieves a specific capacitance of 319 F g–1 at 1 A g–1 in 6 M KOH electrolyte via dominant electric double-layer capacitance. Benefiting from high mesopore fraction (86.7%) and moderate carbonyl retention, GA-A/W delivers a capacitance of 248 F g–1 at 1 A g–1 in 0.5 M (NH4)2SO4 electrolyte, owing to matched ion transport channels and enhanced proton-coupled electron transfer (PCET) pseudocapacitance. This work elucidates the proton-induced structural degradation mechanism of GAs and proves that washing engineering is a facile and scalable approach to develop electrolyte-adaptive carbon electrodes for aqueous supercapacitors.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"25 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149210240","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
High-Throughput Computational Study of CH3I/H2O Adsorption and Separation in MTV-MOFs with Machine-Learning Analysis mtv - mof中CH3I/H2O吸附与分离的高通量计算研究
IF 3.9 3区 工程技术
Industrial & Engineering Chemistry Research Pub Date : 2026-10-14 Epub Date: 2026-10-02 DOI: 10.1021/acs.iecr.6c03380
Xiao-Dong Li, Jia-Xin Li, Cheng-Xiang Liu, Wei-Feng Tian, Xiu-Ying Liu, Jing-Xin Yu, Peng Li
{"title":"High-Throughput Computational Study of CH3I/H2O Adsorption and Separation in MTV-MOFs with Machine-Learning Analysis","authors":"Xiao-Dong Li,&nbsp;Jia-Xin Li,&nbsp;Cheng-Xiang Liu,&nbsp;Wei-Feng Tian,&nbsp;Xiu-Ying Liu,&nbsp;Jing-Xin Yu,&nbsp;Peng Li","doi":"10.1021/acs.iecr.6c03380","DOIUrl":"10.1021/acs.iecr.6c03380","url":null,"abstract":"<p>Efficient removal of radioactive methyl iodide (CH<sub>3</sub>I)from humid nuclear off-gas is critical for nuclear safety, environmentalprotection, and human health. Grand canonical Monte Carlo (GCMC) simulationswere used to compare single-component CH<sub>3</sub>I adsorption andcompetitive CH<sub>3</sub>I/H<sub>2</sub>O adsorption in 560 multivariatemetal–organic frameworks (MTV-MOFs). At 423.15 K and 1 bar,pMOF_333 gave the highest simulated single-component CH<sub>3</sub>I uptake of 10.01 mmol/g, whereas pMOF_360 ranked first by the working-capacity-baseduptake-selectivity trade-off metric (TSN) under the specified 1:1binary equilibrium condition, with an uptake of 8.25 mmol/g, a workingcapacity of 7.83 mmol/g, and a CH<sub>3</sub>I/H<sub>2</sub>O selectivityof 263.69. Water-rich, temperature-dependent, and trace CH<sub>3</sub>I/H<sub>2</sub>O/N<sub>2</sub> simulations examined pMOF_360 beyondthe principal screening condition. Post hoc machine-learning and SHapleyAdditive exPlanations (SHAP) analyses, together with adsorbate-distribution,interaction-energy, and Widom analyses, characterized database-internalstructure–performance associations and representative framework–adsorbateinteractions. These equilibrium results identify theoretical MTV-MOFcandidates for further experimental and dynamic validation.</p>","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"65 40","pages":"21824–21838"},"PeriodicalIF":3.9,"publicationDate":"2026-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149092450","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Role of Frustrated Lewis Pairs in α-MnO2 for Low-Temperature Toluene Oxidation with Ozone 受挫Lewis对在α-MnO2低温臭氧氧化甲苯中的作用
IF 3.9 3区 工程技术
Industrial & Engineering Chemistry Research Pub Date : 2026-10-14 Epub Date: 2026-10-01 DOI: 10.1021/acs.iecr.6c02799
Sijia Bai, Yuqin Lu, Hua Deng, Jianguo Ding, Jianming Yu, Hong He
{"title":"Role of Frustrated Lewis Pairs in α-MnO2 for Low-Temperature Toluene Oxidation with Ozone","authors":"Sijia Bai,&nbsp;Yuqin Lu,&nbsp;Hua Deng,&nbsp;Jianguo Ding,&nbsp;Jianming Yu,&nbsp;Hong He","doi":"10.1021/acs.iecr.6c02799","DOIUrl":"https://doi.org/10.1021/acs.iecr.6c02799","url":null,"abstract":"<p>Thecatalytic performance of α-MnO<sub>2</sub> inthe ozonationof volatile organic compounds (VOCs) is highly synthesis-dependent,which determines surface defects, redox properties, and active sitedistribution. To investigate this, we prepared three α-MnO<sub>2</sub> catalysts through precipitation (MnO<sub>2</sub>–P),hydrothermal synthesis (MnO<sub>2</sub>–H), and the crystaltransformation approach (MnO<sub>2</sub>–C). The superior performanceof MnO<sub>2</sub>–C is attributed to its abundant oxygen vacanciesand favorable Mn<sup>3+</sup>/Mn<sup>4+</sup> ratio, whereas the efficiencyof MnO<sub>2</sub>–P and MnO<sub>2</sub>–H is limitedby their coordination-saturated Mn sites and insufficient oxygen vacancies,leading to poor O<sub>3</sub> activation. In contrast, the crystaltransformation approach induces structural defects in MnO<sub>2</sub>–C, creating abundant oxygen vacancy clusters and an optimizedMn<sup>3+</sup>/Mn<sup>4+</sup> ratio. This unique configuration formsfrustrated Lewis pairs (FLPs) between Mn cations (LA) and oxygen anions(LB), synergistically activating O<sub>3</sub> to generate reactiveoxygen species. As a result, MnO<sub>2</sub>–C achieves 100%toluene conversion with 85% CO<sub>2</sub> selectivity at 30 °C,far surpassing MnO<sub>2</sub>–P and MnO<sub>2</sub>–H.This work demonstrates that defect engineering via crystal transformationis an effective strategy for designing highly active catalysts forVOC removal.</p>","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"65 40","pages":"21643–21651"},"PeriodicalIF":3.9,"publicationDate":"2026-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149173392","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Electrification Strategies for Batch Distillation: An Illustration Using a Middle Vessel Column 间歇精馏的电气化策略:使用中间容器塔的说明
IF 3.9 3区 工程技术
Industrial & Engineering Chemistry Research Pub Date : 2026-10-14 Epub Date: 2026-09-29 DOI: 10.1021/acs.iecr.6c02619
Surendra Beniwal, Sujit S. Jogwar
{"title":"Electrification Strategies for Batch Distillation: An Illustration Using a Middle Vessel Column","authors":"Surendra Beniwal,&nbsp;Sujit S. Jogwar","doi":"10.1021/acs.iecr.6c02619","DOIUrl":"https://doi.org/10.1021/acs.iecr.6c02619","url":null,"abstract":"<p>This study explores electrificationopportunities for batch distillationusing an energy-efficient middle vessel configuration. The middlevessel batch distillation (MVBD) configuration provides advantagesover conventional batch distillation by enabling simultaneous multicomponentseparation and eliminating offcuts under total reflux operation. Variouselectrification strategies, ranging from direct substitution of conventionalsteam-powered reboilers by an electric reboiler to the implementationof multistage heat pump schemes, have been explored. The impact ofelectrification on separation, energy consumption, carbon emissions,and overall economics is systematically evaluated to assess its potentialfor sustainable operation. Furthermore, the impact of electricitysource (renewable versus nonrenewable) on the resulting optimal operationis also assessed. A ternary mixture separation simulation demonstratesthat direct electrification using renewable electricity results inthe lowest carbon abatement cost of $17.9/tCO<sub>2</sub>. The overallbest performance is obtained for a two-stage heat-pump-based configurationpowered by renewable energy. It achieves a 99% reduction in carbonemissions and a 151% increase in economic performance over the correspondingunelectrified configuration and has a carbon abatement cost of $44.3/tCO<sub>2</sub>.</p>","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"65 40","pages":"21714–21732"},"PeriodicalIF":3.9,"publicationDate":"2026-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149173726","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Biochar-Mediated Transport of Escherichia coli in Aggregated Porous Media and a Soil-Lettuce Pot System 生物炭介导的大肠杆菌在聚合多孔介质中的转运及土壤-生菜盆栽系统
IF 3.9 3区 工程技术
Industrial & Engineering Chemistry Research Pub Date : 2026-10-14 Epub Date: 2026-09-29 DOI: 10.1021/acs.iecr.6c03819
Hongjuan Bai, Xiangwei Yang, Junhang Chen, Haoran Sheng, Mengyang Wang, Zijun Yang, Qiaofei Zhang
{"title":"Biochar-Mediated Transport of Escherichia coli in Aggregated Porous Media and a Soil-Lettuce Pot System","authors":"Hongjuan Bai,&nbsp;Xiangwei Yang,&nbsp;Junhang Chen,&nbsp;Haoran Sheng,&nbsp;Mengyang Wang,&nbsp;Zijun Yang,&nbsp;Qiaofei Zhang","doi":"10.1021/acs.iecr.6c03819","DOIUrl":"https://doi.org/10.1021/acs.iecr.6c03819","url":null,"abstract":"<p>Owing to its detectability, <em>Escherichia coli</em> (<em>E. coli</em>) is acommon indicator forstudying bacterial transport, and understanding its migration in porousmedia is critical for risk assessment and mitigation. This study investigateshow biochar influences the transport behavior of <em>E. coli</em> in heterogeneous porous media, including quartzsand, gravel, and iron oxide-coated gravel. Column experiments wereconducted with PSBC at 0, 2 wt %, and 10 wt % in the tested porousmedia, whereas AWBC was evaluated only at 2 wt % in gravel and ironoxide-coated gravel. Breakthrough curves, mass balance, and transportparameters were analyzed using a two-region mobile-immobile model.The results showed that PSBC concentration affected <em>E. coli</em> transport in a medium-dependent manner. At2 wt %, PSBC and AWBC exhibited different effects in gravel and ironoxide-coated gravel. Notably, the effect of iron oxide-coated gravelon biochar-mediated <em>E. coli</em> transportwas biochar-dependent: it altered the transport response of PSBC,but not AWBC, in the same way. Overall, biochar altered <em>E. coli</em> retention behavior by modifying surface chargeand pore structure, highlighting its potential for mitigating microbialcontamination in groundwater and soil systems.</p>","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"65 40","pages":"21872–21880"},"PeriodicalIF":3.9,"publicationDate":"2026-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149173989","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Efficient Removal of Phosphides from Yellow Phosphorus Tail Gas Using Phosphate Rock Powder as a Dephosphorization Agent 磷矿粉脱磷对黄磷尾气中磷化物的高效脱除
IF 3.9 3区 工程技术
Industrial & Engineering Chemistry Research Pub Date : 2026-10-14 Epub Date: 2026-09-30 DOI: 10.1021/acs.iecr.6c02861
Cai-Hong Zhang, Yin-Tao Wang, Li Liu, Ruo Wu, De-Long Xie, Yuan-Zhi Zhu, Yi Mei, Yun-Xiang Nie
{"title":"Efficient Removal of Phosphides from Yellow Phosphorus Tail Gas Using Phosphate Rock Powder as a Dephosphorization Agent","authors":"Cai-Hong Zhang,&nbsp;Yin-Tao Wang,&nbsp;Li Liu,&nbsp;Ruo Wu,&nbsp;De-Long Xie,&nbsp;Yuan-Zhi Zhu,&nbsp;Yi Mei,&nbsp;Yun-Xiang Nie","doi":"10.1021/acs.iecr.6c02861","DOIUrl":"https://doi.org/10.1021/acs.iecr.6c02861","url":null,"abstract":"<p>Yellowphosphorus tail gas, containing over 90% CO gas, servesas a high-quality fuel resource. Nevertheless, the phosphoric acidproduced by the combustion of PH<sub>3</sub> can corrode the gas-firedboilers. Herein, we propose an in situ dephosphorization strategyusing fluidized phosphate rock powder as an absorbent during tailgas combustion. In an industrial fluidized bed boiler, PH<sub>3</sub> is oxidized to P<sub>4</sub>O<sub>10</sub> and H<sub>3</sub>PO<sub>4</sub>, which are captured by the powder. The system achieved over99.8% dephosphorization efficiency, and the phosphorus content atthe outlet was less than 5 mg/m<sup>3</sup>. Meanwhile, the phosphoruscontent of phosphate rock powder increases by 5.25%, enabling itsreuse as a yellow phosphorus production feedstock. Characterizationand reactivity tests reveal that dephosphorization active componentsare CaMg(CO<sub>3</sub>)<sub>2</sub>, KAl<sub>2</sub>(Si<sub>3</sub>AlO<sub>10</sub>)(OH)<sub>2</sub>, Ca<sub>5</sub>(PO<sub>4</sub>)<sub>3</sub>F, and SiO<sub>2</sub>, with reactivity decreasing in thatorder. In addition, the phosphate products formed after dephosphorizationwere identified. This work provides certain theoretical guidance forthe efficient dephosphorization of the phosphate rock powder.</p>","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"65 40","pages":"21500–21510"},"PeriodicalIF":3.9,"publicationDate":"2026-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149174022","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Achieving Flexible Operation by Aggregating Structured Operating Protocols: An Electrolysis Case Study Using Real Market Data 通过聚合结构化操作协议实现灵活操作:使用真实市场数据的电解案例研究
IF 3.9 3区 工程技术
Industrial & Engineering Chemistry Research Pub Date : 2026-10-14 Epub Date: 2026-10-02 DOI: 10.1021/acs.iecr.6c01628
Jukbin Kim, Pen-Yeh Yen, Abiela M. Bradley, Rachel N. Gaines, Paul J. A. Kenis, Victor M. Zavala
{"title":"Achieving Flexible Operation by Aggregating Structured Operating Protocols: An Electrolysis Case Study Using Real Market Data","authors":"Jukbin Kim,&nbsp;Pen-Yeh Yen,&nbsp;Abiela M. Bradley,&nbsp;Rachel N. Gaines,&nbsp;Paul J. A. Kenis,&nbsp;Victor M. Zavala","doi":"10.1021/acs.iecr.6c01628","DOIUrl":"10.1021/acs.iecr.6c01628","url":null,"abstract":"<p>Electrochemical devicescan play a critical role in providing demand-sideflexibility to the power grid, enabling greater integration of renewablepower and enhancing system resilience. However, highly dynamic operationthat tracks fluctuating market signals can accelerate degradation.To address this challenge, this work proposes a parallel aggregationframework in which multiple device modules operate under predefinedstructured protocols, defined as stable and periodic operating patternsassigned to individual units. Using a hydrogen electrolysis systemparticipating in the real-time electricity market operated by theElectric Reliability Council of Texas (ERCOT) as a case study, wedevelop an optimization framework that determines optimal mixing ofpredefined structured protocols that minimizes total electricity costs.Our results show that the cost of the protocol-based parallel settingclosely approximates that of fully flexible operation. This trendis consistently observed across multiple protocol sets and differentmarket days, demonstrating the wide applicability of the proposedconcept. The proposed approach can also enhance predictability andpractical implementation.</p>","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"65 40","pages":"21675–21696"},"PeriodicalIF":3.9,"publicationDate":"2026-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149092451","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Mechanism of Caking in 2,4-D Technical-Grade Crystals under the Influence of Impurities and a Predictive Model for Anti-Caking 杂质影响下2,4- d工艺级晶体结块机理及抗结块预测模型
IF 3.9 3区 工程技术
Industrial & Engineering Chemistry Research Pub Date : 2026-10-14 Epub Date: 2026-10-02 DOI: 10.1021/acs.iecr.6c03111
Yuchun Ren, Jiashu Li, Mingyang Chen, Changtao Zhou, Guozhong Zhang, Xiaopeng Huang, Mingxuan Li, Zhiqing Li, Qiuxiang Yin, Junbo Gong
{"title":"Mechanism of Caking in 2,4-D Technical-Grade Crystals under the Influence of Impurities and a Predictive Model for Anti-Caking","authors":"Yuchun Ren,&nbsp;Jiashu Li,&nbsp;Mingyang Chen,&nbsp;Changtao Zhou,&nbsp;Guozhong Zhang,&nbsp;Xiaopeng Huang,&nbsp;Mingxuan Li,&nbsp;Zhiqing Li,&nbsp;Qiuxiang Yin,&nbsp;Junbo Gong","doi":"10.1021/acs.iecr.6c03111","DOIUrl":"10.1021/acs.iecr.6c03111","url":null,"abstract":"<p>Existing caking models for soluble crystalline powdersmainly describethe effects of particle size and humidity cycling, but the influenceof internal impurities remains insufficiently quantified. Here, animpurity-inclusive framework was developed to predict the caking of2,4-dichlorophenoxyacetic acid (2,4-D) technical crystals under humiditycycling. Three inherent impurities, 2,4-dichlorophenol (2,4-DCP),2,4,6-trichlorophenoxyacetic acid, and methyl 2,4-dichlorophenoxyacetate,were screened by dynamic vapor sorption (DVS) at 25 °C, and pure2,4-DCP was additionally measured as a pure-component control. 2,4-DCPwas identified as the key caking-relevant impurity and increased theapparent aqueous solubility of 2,4-D by more than fourfold. The pure-componentDVS comparison further indicates that intrinsic moisture sorptionby 2,4-DCP may additionally contribute to the moisture response, althoughthis contribution is not independently parameterized in the presentmodel. Fourier transform infrared (FTIR) spectroscopy and proton nuclearmagnetic resonance (<sup>1</sup>H NMR) analyses showed no detectableevidence of new covalent species during humidity cycling. The impurity-inclusivemodel was derived from crystal-bridge growth theory by explicitlyintroducing impurity concentration through an apparent-solubilitycorrection. Validation under 48 experimental conditions gave an averagerelative deviation below 15%. For subsequent validation and predictionafter model calibration, the estimated evaluation time was reducedby 87.9%, while the number of required experimental evaluations wassubstantially reduced relative to full empirical testing. An anti-cakingdesign map indicates that maintaining 2,4-DCP below 1%, D<sub>10</sub> at or above approximately 200 μm, and the maximum relativehumidity at or below approximately 60% can extend the predicted criticalcaking time beyond a 28-day engineering benchmark.</p>","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"65 40","pages":"21511–21524"},"PeriodicalIF":3.9,"publicationDate":"2026-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149092449","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Sustainable and Rapid Preparation of the High-Performance MOR Zeolite Membrane for Acetic Acid Dehydration under Fluoride-Free Conditions via a Hydroxyl Radical-Promoted Strategy 在无氟条件下羟基自由基促进下可持续快速制备高效醋酸脱水膜的研究
IF 3.9 3区 工程技术
Industrial & Engineering Chemistry Research Pub Date : 2026-10-14 Epub Date: 2026-10-04 DOI: 10.1021/acs.iecr.6c02693
Feng Yu, Yuqin Li, Dengke Cheng, Bowen Chen, Wuwen Si, Yan Wang, Yonghao Li, Xiaowei Wu, Tian Gui, Xiangshu Chen, Hidetoshi Kita
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