Chemical Engineering Science最新文献_第9页

Benchmarking excipient-free submicron celecoxib particle production: a DoE approach comparing supercritical enhanced atomization and electrospraying towards particle size and polymorphic control 对标无辅料亚微米塞来昔布颗粒生产：一种DoE方法比较超临界增强雾化和电喷涂对颗粒大小和多晶型控制

IF 4.3 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2026-05-01 Epub Date: 2026-01-23 DOI: 10.1016/j.ces.2026.123412

Clarinda Costa , Maurice N. Collins , Luis Padrela

Controlling polymorphism represents a significant challenge in the pharmaceutical industry, particularly when atomization-based methods are used to produce particles. In this study, a comparison between two different bottom-up atomization techniques - supercritical enhanced atomization (SEA) and electrospraying - was conducted to produce submicron celecoxib (CLX) particles with controlled size and polymorphic purity. A Design of Experiments (DoE) approach was employed to assess the impact of critical process parameters for both techniques on the critical quality attributes of submicron CLX particles, including particle size and polymorphic form. CLX particles with the lowest particle size of 248 ± 54 nm and 99 ± 1% purity of the thermodynamically stable polymorphic form III were obtained using SEA, at a drug concentration of 60 mg/mL, solution flow rate of 0.8 mL/min and a CO₂ temperature of 40°C. For electrospraying, CLX particles with a particle size of 519 ± 138 nm and 95 ± 7% purity of form III were obtained at a drug concentration of 15 mg/mL, voltage of 20 kV, and a solution flow rate of 9 mL/h. The tabletability, compressibility, and compactability properties of the submicron CLX particles formulated into microcrystalline cellulose tablets were evaluated. All formulations demonstrated good flowability and mechanical strength, highlighting the effectiveness of these continuous manufacturing processes in producing excipient-free submicron particles with controlled polymorphism.

控制多态性是制药行业的一个重大挑战，特别是当基于雾化的方法用于生产颗粒时。在这项研究中，比较了两种不同的自下而上的雾化技术-超临界增强雾化（SEA）和电喷涂-生产亚微米塞来昔布（CLX）颗粒，具有可控的尺寸和多态性纯度。采用实验设计（DoE）方法来评估两种技术的关键工艺参数对亚微米CLX颗粒的关键质量属性的影响，包括颗粒尺寸和多晶型。在药物浓度为60 mg/mL，溶液流速为0.8 mL/min， CO2温度为40℃的条件下，采用SEA法获得了CLX最小粒径为248±54 nm，纯度为99±1%的热稳定多晶型III。在药物浓度为15 mg/mL，电压为20 kV，溶液流速为9 mL/h的条件下，电喷涂得到的CLX颗粒粒径为519±138 nm， III型纯度为95±7%。对配制成微晶纤维素片的亚微米CLX颗粒的可压性、可压缩性和压实性进行了评价。所有的配方都表现出良好的流动性和机械强度，突出了这些连续制造工艺在生产无赋形剂和可控多态性的亚微米颗粒方面的有效性。

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引用次数: 0

Synergistic enhancement of electrochemical nitrogen reduction via hydrophobic interface engineering and mass transfer optimization 疏水界面工程和传质优化协同增强电化学氮还原

IF 4.3 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2026-05-01 Epub Date: 2026-01-15 DOI: 10.1016/j.ces.2026.123359

Yifei Nie , Yuhang Li , Hongping Yan , Yuying Cheng , Yiting Jiang , Yuanjin Li , Hanjiao Chen , Yuping Qiu , Shijing Liang , Lilong Jiang

The electrochemical nitrogen reduction reaction (eNRR) is essential for sustainable ammonia (NH₃) production in energy and agricultural sectors. However, its kinetics are impeded by the poor solubility of N₂ and the concurrent hydrogen evolution reaction (HER). In this work, we developed a hydrophobic interface by grafting siloxane onto a Ru/C-based electrode. Contact angle measurements and in situ electron paramagnetic resonance spectroscopy confirmed that the hydrophobic layer effectively suppresses HER. To enhance eNRR efficiency, we optimized N₂ mass transfer in the electrolyte by employing a horizontal electrode configuration, adjusting gas flow rate, and controlling bubble size. The movement of N₂ bubbles and their proximity to the electrode surface were observed through high-speed photography. Electrochemical assessments revealed that the modified electrode achieved an ammonia yield of 78 ± 1μg h⁻¹ mg_cat⁻¹ and a Faradaic efficiency of 48 % ± 1 %, marking a 7-fold improvement over the pristine Ru/C electrode. These findings surpass the performance of most previously reported eNRR catalysts, underscoring the efficacy of our dual approach involving hydrophobization and mass transfer optimization.

电化学氮还原反应（eNRR）对于能源和农业部门的可持续氨（NH3）生产至关重要。然而，其动力学受到N2溶解度差和同步析氢反应（HER）的阻碍。在这项工作中，我们通过将硅氧烷接枝到Ru/ c基电极上开发了疏水界面。接触角测量和原位电子顺磁共振波谱证实疏水层有效抑制HER。为了提高eNRR效率，我们通过采用水平电极配置、调节气体流速和控制气泡大小来优化电解质中的N2传质。通过高速摄影观察了氮气气泡的运动及其与电极表面的接近程度。电化学评价表明，修饰电极的氨收率为78 ± 1μg h−1 mgcat−1，法拉第效率为48 %±1 %，比原始Ru/C电极提高了7倍。这些发现超越了大多数先前报道的eNRR催化剂的性能，强调了我们涉及疏水和传质优化的双重方法的有效性。

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引用次数: 0

Blocky intermittent flow in die filling: A mechanistic and multivariate analysis for controlling batch-to-batch variation of traditional Chinese medicine powders 充填时块状间歇流动：控制中药粉末批次变化的机理和多变量分析

IF 4.3 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2026-05-01 Epub Date: 2026-01-20 DOI: 10.1016/j.ces.2026.123391

Huiquan Hu , Xiaorong Luo , Changchun Peng , Ying Liu , Yuanhui Li , Xuecheng Wang , Chuan-Yu Wu , Zhenfeng Wu

This study aims to improve traditional Chinese medicine (TCM) tablet manufacturing efficiency by optimizing die filling to improve tablet uniformity. It comprehensively investigates the filling performance of 23 fermented Cordyceps powder batches to evaluate batch-to-batch variation effects. Powder flow properties were measured, and die filling behaviour was analysed using a custom system with high-speed imaging, assessing performance via critical filling velocity (Vc). A predictive model correlating flow properties with Vc was established. The powders exhibited cohesive behaviour and limited flowability. Statistical analysis revealed minor variations in bulk density, tapped density, hausner ratio, particle size distribution span, and stability index, and major principal stress, but significant inter-batch differences in D₁₀, D₅₀, D₉₀, size distribution width, permeability, cohesion, and flow function. Close examination identified a distinctive “blocky intermittent flow” phenomenon during filling. Variable Importance for Projection (VIP) analysis identified particle size distribution indicators, flowability indicators, and packing indicator as the critical material attributes governing inter-batch filling performance. This study establishes that a multivariate statistical model can effectively predict key material characteristics governing batch filling dynamics in TCM powders, enabling control to improve solid dosage form quality.

本研究旨在通过优化冲模填充来提高中药片剂的生产效率，从而提高片剂的均匀性。综合考察了23批发酵虫草粉的灌装性能，评价了批次间的变化效应。测量了粉末流动特性，并使用具有高速成像的定制系统分析了模具填充行为，通过临界填充速度（Vc）评估性能。建立了流动特性与Vc相关的预测模型。粉末表现出内聚性和有限的流动性。统计分析显示，堆密度、攻丝密度、豪斯纳比、粒径分布跨度、稳定性指数和主应力变化较小，但D10、D50、D90、粒径分布宽度、渗透率、黏聚力和流动函数在批间差异显著。仔细检查发现在灌装过程中有明显的“块状间歇流”现象。可变重要性投影（VIP）分析确定了粒度分布指标、流动性指标和包装指标作为控制批间填充性能的关键材料属性。本研究建立了一个多元统计模型，可以有效地预测控制中药粉末批量灌装动态的关键材料特性，从而控制提高固体剂型质量。

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引用次数: 0

Reactivity influence on carbonaceous particle layer break-up and relocation events in O2-based model filter regeneration 反应性对基于o2的模型过滤器再生中碳质颗粒层破裂和重新定位事件的影响

IF 4.3 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2026-05-01 Epub Date: 2026-01-29 DOI: 10.1016/j.ces.2026.123467

Ole Desens , Özge Yavuz , Fabian P. Hagen , Jörg Meyer , Achim Dittler

Understanding the influence of soot reactivity on layer break-up and particle structure detachment and transport during diesel particulate filter regeneration is essential for optimizing aftertreatment performance. Seven carbon blacks with differing reactivity were investigated as reactive particle model systems. The oxidation behavior was characterized by temperature-programmed oxidation, revealing a wide reactivity range, with the peak oxidation temperature spanning from 817 K for a propane-soot reference to 894-976 K for the carbon blacks. This paper examines the regeneration of a model filter channel in situ with high temporal and spatial resolution. The filter is loaded with 10 mg carbon black particles and then regenerated. The regeneration of the filter is analyzed by varying the particle system under constant regeneration conditions at a gas temperature of 823 K and a channel inlet gas velocity of 60 m/s. In addition, the layer height and temperature are varied for a selected carbon black, and a more reactive hydrocarbon mixture was added to the particle layer of the selected carbon black. In selected experiments high-speed imaging of the model filter channel enabled direct observation of layer break-up and particles detaching from the filters surface. Image-based analysis enables the quantification of the black surface area reduction and isolated particle structures. All carbon blacks showed a reaction of the carbonaceous particles, with little layer break-up and formation of isolated structures, as well as minimal detachment events (0-10 events per experiment). Introducing more reactive hydrocarbons to the particle layer markedly increased fragmentation and particle relocations to more than 500 events.

了解油烟反应性对柴油颗粒过滤器再生过程中颗粒结构剥离和运移的影响，对优化后处理性能具有重要意义。研究了7种反应性不同的炭黑作为反应粒子模型体系。氧化行为采用程序升温氧化法表征，反应性范围广，氧化峰温度从丙烷烟灰的817 K到炭黑的894 ~ 976 K不等。本文研究了具有高时空分辨率的模型滤波通道的原位再生问题。过滤器装载10毫克炭黑颗粒，然后再生。在气体温度为823 K，通道入口气速为60 m/s的恒定再生条件下，通过改变颗粒系统来分析过滤器的再生。此外，对所选炭黑改变层高和温度，并在所选炭黑的颗粒层中加入活性更强的烃混合物。在选定的实验中，模型滤波器通道的高速成像可以直接观察到层破裂和粒子从滤波器表面分离。基于图像的分析可以量化黑色表面积的减少和孤立的颗粒结构。所有炭黑都表现出碳质颗粒的反应，几乎没有层破裂和孤立结构的形成，以及最小的脱离事件（每个实验0-10个事件）。在颗粒层中引入更多的活性烃，会显著增加颗粒破碎和颗粒重定位的次数，超过500次。

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引用次数: 0

A data-driven coarse-grid drag model for gas–solid flows incorporating mesoscale structural information 包含中尺度结构信息的气固流动数据驱动的粗网格阻力模型

IF 4.3 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2026-05-01 Epub Date: 2026-01-24 DOI: 10.1016/j.ces.2026.123445

Yulong Xie, Bingzhen Zhang, Wenyuan Fan, Feifei Song

A quantitative description of particle concentration distribution is essential, as it authentically represents mesoscale structures and plays a key role in gas–solid flows. In this work, a data-driven coarse-grid (DDCG) drag model for gas–solid flows is constructed by combining global features obtained from the particle concentration distribution through convolutional neural network (CNN) and local features selected by SHAP analysis. Based on simulation results from a small-scale periodic domain, the model was trained and subsequently applied (without any retraining) to the coarse-grid simulation of a Horio riser. The results achieved accuracy comparable to that of a homogeneous drag model on fine grids, demonstrating the strong generalizability of the proposed approach. Subsequently, a preliminary exploratory analysis of the model’s interpretability and underlying mechanism was conducted. These findings indicate that the DDCG model represents a promising method for the coarse‑grid simulation of gas–solid flow systems.

粒子浓度分布的定量描述是必不可少的，因为它真实地代表了中尺度结构，在气固流动中起着关键作用。本文将卷积神经网络（CNN）获得的颗粒浓度分布全局特征与SHAP分析选择的局部特征相结合，构建了数据驱动的气固流动粗网格（DDCG）阻力模型。基于小尺度周期域的仿真结果，对模型进行训练，并将其应用于Horio立管的粗网格仿真（无需再训练）。结果达到了与精细网格上的均匀阻力模型相当的精度，证明了所提出方法的强泛化性。随后，对该模型的可解释性和潜在机制进行了初步的探索性分析。这些发现表明，DDCG模型代表了一种有前途的粗网格模拟气固流动系统的方法。

引用次数: 0

Accelerated and broadband electrochemical impedance spectroscopy of lithium-ion batteries using segmented chirp signals 基于分段啁啾信号的锂离子电池加速和宽带电化学阻抗谱

IF 4.3 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2026-05-01 Epub Date: 2026-01-27 DOI: 10.1016/j.ces.2026.123440

Rigved Samant , Resmi Suresh , Omkar S. Deshmukh , Raghunathan Rengaswamy

Accelerated Electrochemical Impedance Spectroscopy (EIS) is essential for monitoring electrochemical systems. The amplitude envelope-based single-chirp EIS method shows limitations when constructing impedance spectra over a broad frequency range of

(10^{- 3} - 10^{4})

Hz, particularly in the low-frequency region below 0.1 Hz. This work proposes a segmented-chirp method that divides the spectrum into three segments, each excited by a distinct chirp signal. The approach is validated on a nonlinear electrochemical reaction mechanisms and nonlinear Doyle-Fuller-Newman (DFN) model of Li-ion battery (LIB). Benchmarking against conventional single-sine EIS shows that the segmented method reduces measurement time by 81-98% over

(10^{- 3} - 10^{4})

Hz with 4-0.1% error for nonlinear reaction mechanisms. For DFN model, the method achieves a fivefold reduction in time with  < 8% error over

(10^{- 2} - 10^{4})

Hz and  < 2.5% error

(10^{- 3} - 10^{4})

Hz. Moreover, impedance spectra obtained for DFN model is fitted to Equivalent Circuit Model (ECM). The ECM fitted to the spectra from both techniques exhibited nearly identical NRSS, R², and RMSE ( < 3.5%) in all cases. This confirms that segmented-chirp EIS provides linear model estimates (ECM parameters) with the same fidelity as conventional EIS while requiring only a fraction of the computation time.

加速电化学阻抗谱（EIS）是监测电化学系统的重要手段。在（10−3−104）（10−3−104）Hz的宽频率范围内，特别是在0.1 Hz以下的低频区域，基于幅值包络的单啁啾EIS方法在构建阻抗谱时存在局限性。本文提出了一种分段啁啾方法，该方法将频谱分成三段，每段由一个不同的啁啾信号激发。在锂离子电池非线性电化学反应机理和非线性Doyle-Fuller-Newman （DFN）模型上对该方法进行了验证。对传统的单正弦EIS进行基准测试表明，对于非线性反应机制，分段方法在（10−3−104）（10−3−104）Hz范围内将测量时间缩短了81-98%，误差为4-0.1%。对于DFN模型，该方法实现了五倍的时间减少，在（10−2−104）（10−2−104）Hz上误差<； 8%，在（10−3−104）Hz上误差<； 2.5%。并将DFN模型的阻抗谱拟合到等效电路模型（ECM）中。与两种技术的光谱拟合的ECM在所有情况下都表现出几乎相同的NRSS、R2和RMSE（ <； 3.5%）。这证实了分段啁啾EIS提供了与传统EIS具有相同保真度的线性模型估计（ECM参数），而只需要一小部分计算时间。

{"title":"Accelerated and broadband electrochemical impedance spectroscopy of lithium-ion batteries using segmented chirp signals","authors":"Rigved Samant , Resmi Suresh , Omkar S. Deshmukh , Raghunathan Rengaswamy","doi":"10.1016/j.ces.2026.123440","DOIUrl":"10.1016/j.ces.2026.123440","url":null,"abstract":"<div><div>Accelerated Electrochemical Impedance Spectroscopy (EIS) is essential for monitoring electrochemical systems. The amplitude envelope-based single-chirp EIS method shows limitations when constructing impedance spectra over a broad frequency range of <span><math><mrow><mo>(</mo><msup><mn>10</mn><mrow><mo>−</mo><mn>3</mn></mrow></msup><mo>−</mo><msup><mn>10</mn><mn>4</mn></msup><mo>)</mo></mrow></math></span> Hz, particularly in the low-frequency region below 0.1 Hz. This work proposes a segmented-chirp method that divides the spectrum into three segments, each excited by a distinct chirp signal. The approach is validated on a nonlinear electrochemical reaction mechanisms and nonlinear Doyle-Fuller-Newman (DFN) model of Li-ion battery (LIB). Benchmarking against conventional single-sine EIS shows that the segmented method reduces measurement time by 81-98% over <span><math><mrow><mo>(</mo><msup><mn>10</mn><mrow><mo>−</mo><mn>3</mn></mrow></msup><mo>−</mo><msup><mn>10</mn><mn>4</mn></msup><mo>)</mo></mrow></math></span> Hz with 4-0.1% error for nonlinear reaction mechanisms. For DFN model, the method achieves a fivefold reduction in time with  < 8% error over <span><math><mrow><mo>(</mo><msup><mn>10</mn><mrow><mo>−</mo><mn>2</mn></mrow></msup><mo>−</mo><msup><mn>10</mn><mn>4</mn></msup><mo>)</mo></mrow></math></span> Hz and  < 2.5% error <span><math><mrow><mo>(</mo><msup><mn>10</mn><mrow><mo>−</mo><mn>3</mn></mrow></msup><mo>−</mo><msup><mn>10</mn><mn>4</mn></msup><mo>)</mo></mrow></math></span> Hz. Moreover, impedance spectra obtained for DFN model is fitted to Equivalent Circuit Model (ECM). The ECM fitted to the spectra from both techniques exhibited nearly identical NRSS, <em>R</em><sup>2</sup>, and RMSE ( < 3.5%) in all cases. This confirms that segmented-chirp EIS provides linear model estimates (ECM parameters) with the same fidelity as conventional EIS while requiring only a fraction of the computation time.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"325 ","pages":"Article 123440"},"PeriodicalIF":4.3,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146089336","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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

Do double duty: superior conductive metalloid electrocatalyst for high-rate lithium-selenium batteries 双重责任：高倍率锂硒电池的导电金属样电催化剂

IF 4.3 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2026-05-01 Epub Date: 2026-01-20 DOI: 10.1016/j.ces.2026.123381

Lan Yang , Jiehong Zhang , Wei Liao , Guangyu Chen , Dandan Yang , Xiaowen Yu , Xinglan Huang , Yuanyuan Li , Xuebu Hu

Selenium cathodes have gained significant attention due to their higher electrical conductivity and volume specific capacity compared to sulfur cathodes. However, slow conversion reaction kinetics caused by low conductive polyselenides and inescapable shuttle effect lead to poor high-rate capability and cycling performance of lithium-selenium batteries. To surmount these challenges, a high conductive matrix with double duty that metalloid CoTe₂ grown in situ on carbon nanofibers (CoTe₂@CNF) has been proposed and prepared. On the one hand, the electronic and ionic conductivities of free-standing selenium electrodes are effectively enhanced because of high electronic conductive CoTe₂. On the other hand, rapid conversion of polyselenides is achieved because of the high catalytic activity of CoTe₂. Density Functional Theory calculations also prove that CoTe₂ is beneficial for catalytic conversion of polyselenides. Consequently, the Se/CoTe₂@CNF free-standing electrode achieve an impressive initial discharge capacity of 609.5mAh g⁻¹ at 0.5C. Even at 5C, after 1000 cycles, they also maintain a capacity of 298.9mAh g⁻¹ and the attenuation per cycle is less than 0.038 %. This work provides a good approach for preparing high-rate lithium-selenium batteries via superior conductive catalysts to suppress the shuttle effect and accelerate the conversion of polyselenides.

与硫阴极相比，硒阴极具有更高的电导率和体积比容量，因此受到了广泛的关注。然而，由于低导电性的多硒化物导致转化反应动力学缓慢，且不可避免的穿梭效应导致锂硒电池的高倍率性能和循环性能较差。为了克服这些挑战，提出并制备了一种具有双重功能的高导电性基质，即在碳纳米纤维（CoTe2@CNF）上原位生长的类金属CoTe2。一方面，由于CoTe2的高导电性，独立硒电极的电子和离子电导率得到了有效的提高。另一方面，由于CoTe2的高催化活性，实现了多硒化物的快速转化。密度泛函理论计算也证明了CoTe2有利于多硒化物的催化转化。因此，Se/CoTe2@CNF独立电极在0.5℃下实现了令人印象深刻的609.5mAh g−1的初始放电容量。即使在5C下，经过1000次循环，它们也能保持298.9mAh g - 1的容量，并且每个循环的衰减小于0.038%。本研究为利用优良的导电催化剂抑制穿梭效应、加速多硒化物转化制备高倍率锂硒电池提供了良好的途径。

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引用次数: 0

Study of the novel dehydrogenation composite inhibitor and the inhibition mechanism on coal spontaneous combustion 新型脱氢复合抑制剂及其对煤自燃的抑制机理研究

IF 4.3 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2026-05-01 Epub Date: 2026-01-23 DOI: 10.1016/j.ces.2026.123416

Quanlin Shi , Qingjie Zhang , Lihua Long , Xian Xi

Radical chain reactions are the critical pathways underlying coal spontaneous combustion, and the development of efficient inhibitors capable of interrupting these reactions is essential for ensuring the safe extraction of coal. The novel synergistic composite inhibitor consists of 2,6-di-tert-butyl-4-methylphenol (BHT) and tert-butylhydroquinone (TBHQ) as the main components. Its inhibitory characteristics and microscopic mechanisms against coal spontaneous combustion were systematically investigated by programmed temperature rise tests, thermogravimetric-differential scanning calorimetry, Fourier-transform infrared spectroscopy, and quantum chemical calculations. The results demonstrated that the BHT/TBHQ composite inhibitor exhibited remarkable suppression of oxidation at the low-temperature stage, achieving an inhibition rate of 68.3 % at 70 °C, while maintaining stable performance throughout the entire heating process. In addition, the composite inhibitor retarded the coal oxidation and heating process, significantly increasing the characteristic temperatures. The critical temperature, pyrolysis onset temperature, and ignition temperature were delayed by 4.8 °C, 8.0 °C, and 6.3 °C, respectively. Mechanistic analysis revealed that both BHT and TBHQ terminate radical chain reactions by donating hydrogen atoms via hydroxyl groups, thereby effectively interrupting the low-temperature oxidation of coal. Quantum chemical calculations further confirmed that both inhibitors efficiently capture R-CH(CH₃)₂, R-OH, R-CHO, and R-CH₂OOH radicals, resulting in the formation of stable molecular structures. This study provides a theoretical basis for designing novel and efficient inhibitors through quantum chemical approaches.

自由基链反应是煤自燃的重要途径，开发能够阻断这些反应的有效抑制剂对于确保煤的安全开采至关重要。新型协同复合缓蚀剂由2,6-二叔丁基-4-甲基苯酚（BHT）和叔丁基对苯二酚（TBHQ）为主要成分组成。通过程序升温测试、热重差示扫描量热法、傅里叶变换红外光谱和量子化学计算，系统研究了其对煤自燃的抑制特性和微观机理。结果表明，BHT/TBHQ复合缓释剂在低温阶段表现出明显的抑制氧化作用，在70℃时的抑制率达到68.3%，并且在整个加热过程中保持稳定的性能。此外，复合缓缓剂延缓了煤的氧化和加热过程，显著提高了特征温度。临界温度、热解起始温度和着火温度分别延迟4.8℃、8.0℃和6.3℃。机理分析表明，BHT和TBHQ均通过羟基提供氢原子来终止自由基链反应，从而有效地中断煤的低温氧化。量子化学计算进一步证实，这两种抑制剂都能有效捕获R-CH(CH3)2、R-OH、R-CHO和R-CH2OOH自由基，从而形成稳定的分子结构。该研究为利用量子化学方法设计新型高效抑制剂提供了理论基础。

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引用次数: 0

Kinetic insights into process optimization of peracetic acid oxidative degradation of cured epoxy resins 过氧乙酸氧化降解固化环氧树脂工艺优化动力学研究

IF 4.3 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2026-05-01 Epub Date: 2026-01-26 DOI: 10.1016/j.ces.2026.123453

Xiao-Sa Liu , Qi Zeng , Zi-Bin Huang , Zhan-Quan Zhang , Pei-Qing Yuan

To address the challenge of green recycling of carbon-fiber-reinforced polymer composites (CFRPs) imposed by highly crosslinked epoxy matrices, this study investigates peracetic-acid (PAA) oxidative degradation of a cured epoxy resin (cEP) based on diglycidyl ether of bisphenol A cured with 4,4′-diaminodiphenylmethane. Under representative conditions, PAA removes 99.8% of the epoxy matrix from CFRP laminates while retaining about 95% of the original single-filament tensile strength. To elucidate the controlling mechanisms and enable process optimization, a factorial evaluation of stirring speed, solid–liquid ratio, and temperature was performed using cEP particles as a model system. Guided by the experimentally observed “swollen reactive shell–unreacted core” morphology, a coupled swelling–intraparticle diffusion–chemical reaction–oxidant self-decay kinetic model was developed to quantitatively predict both cEP degradation and the time evolution of liquid-phase PAA concentration. Parameter estimation yields an apparent activation energy of 148.92 kJ·mol⁻¹ for PAA-driven cEP oxidation. Although increasing temperature accelerates degradation, it also intensifies oxidant self-decay and non-productive oxidation of liquid-phase intermediates. Model-guided operation shows that stepwise PAA feeding can suppress non-target consumption and improve terminal conversion. At 353 K, using only 1.025 times the theoretical PAA requirement, stepwise feeding raises the resin degradation degree from 0.93 (single-shot) to 0.99 within 3 h, thereby minimizing oxidant cost. The demonstrated laminate-scale feasibility, together with the particle-scale kinetic framework, provides a quantitative basis for designing PAA-based CFRP recycling processes that balance resin removal, fiber integrity, and oxidant efficiency.

为了解决高交联环氧树脂基体对碳纤维增强聚合物复合材料（CFRPs）绿色回收的挑战，本研究研究了4,4 ' -二氨基二苯甲烷固化的双酚a二甘油酯固化环氧树脂（cEP）的过乙酸（PAA）氧化降解。在具有代表性的条件下，PAA从CFRP层压板中去除99.8%的环氧基，同时保留约95%的原始单丝拉伸强度。为了阐明控制机理并实现工艺优化，以cEP颗粒为模型系统，对搅拌速度、料液比和温度进行了析因评价。以实验观察到的“膨胀反应壳-未反应核”形态为指导，建立了膨胀-颗粒内扩散-化学反应-氧化剂自衰减耦合动力学模型，定量预测了cEP降解和液相PAA浓度的时间演变。参数估计表明paa驱动cEP氧化的表观活化能为148.92 kJ·mol−1。虽然温度升高加速了降解，但也加剧了氧化剂的自腐和液相中间体的非生产性氧化。模型引导运算表明，PAA分步进料可以抑制非目标消耗，提高终端转化率。在353 K时，仅使用理论PAA用量的1.025倍，逐步加料在3 h内将树脂降解度从0.93（单次）提高到0.99，从而最大限度地降低了氧化剂成本。所证明的层压尺度可行性，以及颗粒尺度的动力学框架，为设计基于paa的CFRP回收工艺提供了定量基础，以平衡树脂去除，纤维完整性和氧化剂效率。

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引用次数: 0

Microwave drying characteristics of high-moisture tobacco based on a multi-physics model 基于多物理场模型的高水分烟草微波干燥特性

IF 4.3 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2026-05-01 Epub Date: 2026-01-19 DOI: 10.1016/j.ces.2026.123396

Xinming Fu , Yadong Zhang , Luoyi Liu , Xiang Li , Huarong Zhang , Hongbin Wang , Yang Lei , Chuanhao Wei

Microwave drying has emerged as a promising approach for processing high-moisture tobacco, and a considerable body of work has focused on experimental investigations. Nevertheless, numerical simulations in this field remain relatively scarce, and the underlying mechanisms of microwave-induced heat and mass transfer in tobacco are still not fully clarified. a multiphase porous medium model was established, integrating electromagnetic, thermal, and mass transport phenomena, to analyze the microwave drying behavior of high-moisture tobacco. The results reveal a non-linear heating pattern characterized by an initial rapid increase, a subsequent slowdown, and a secondary acceleration, accompanied by the formation of hot and cold spots due to non-uniform microwave field distribution. Moisture migration was found to occur through different pathways: evaporation-driven transfer in hot regions, and combined secondary evaporation and capillary diffusion in colder regions. Although rotary microwave heating does not enhance the intrinsic efficiency of microwave energy utilization, it contributes to more uniform energy distribution, lowers peak temperatures, and improves thermal homogeneity. Consequently, rotary drying not only accelerates the overall drying process but also reduces energy consumption by approximately one-third, demonstrating its potential for efficient and sustainable tobacco processing.

微波干燥已经成为处理高水分烟草的一种很有前途的方法，并且相当多的工作集中在实验研究上。然而，这一领域的数值模拟仍然相对较少，并且烟草中微波诱导的传热传质的潜在机制仍然没有完全阐明。建立了综合电磁、热和质量输运现象的多相多孔介质模型，分析了高湿烟草的微波干燥特性。结果表明，由于微波场分布的不均匀，加热过程呈现出先快速增加后缓慢再加速的非线性模式，并伴随着冷热点的形成。研究发现，水汽迁移的途径不同：高温地区由蒸发驱动转移，而低温地区则由二次蒸发和毛细扩散共同作用。旋转微波加热虽然不能提高微波能量利用的内在效率，但可以使能量分布更加均匀，降低峰值温度，改善热均匀性。因此，旋转干燥不仅加速了整个干燥过程，而且还减少了大约三分之一的能源消耗，证明了其高效和可持续烟草加工的潜力。

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