AIChE Journal最新文献

Vision transformers for three‐phase flow classifications with data augmentation through generative adversarial networks 通过生成对抗网络进行数据增强的三相流分类视觉转换器

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2025-07-28 DOI: 10.1002/aic.70002

Muhammad Waqas Yaqub, Xizhong Chen

引用次数: 0

Gas–liquid mass transfer enhancement by simply modifying a T‐junction microchannel 通过简单修改T结微通道增强气液传质

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2025-07-28 DOI: 10.1002/aic.70017

Lin Sheng, Wenle Xu, Zhixuan Chen, Jian Deng, Tong Qiu, Guangsheng Luo

引用次数: 0

Computational molecular engineering of ionic liquids for CO2 drying: Design strategies and molecular mechanisms 用于CO2干燥的离子液体的计算分子工程：设计策略和分子机制

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2025-07-26 DOI: 10.1002/aic.70014

Fei Zhao, Shuqing Liu, Qinghua Liu, Yongqiang Cheng, Minghao Song, Qingzhi Lv, Bin Jiang, Guoxuan Li, Peizhe Cui, Zhigang Lei

{"title":"Computational molecular engineering of ionic liquids for CO2 drying: Design strategies and molecular mechanisms","authors":"Fei Zhao, Shuqing Liu, Qinghua Liu, Yongqiang Cheng, Minghao Song, Qingzhi Lv, Bin Jiang, Guoxuan Li, Peizhe Cui, Zhigang Lei","doi":"10.1002/aic.70014","DOIUrl":"https://doi.org/10.1002/aic.70014","url":null,"abstract":"Gas drying, as an important unit operation in the field of chemical engineering, is critically dependent on the selection of an efficient solvent. In this work, a computer‐aided ionic liquid design method was used to design ionic liquids for CO2 drying. A candidate ionic liquid was synthesized, and its drying performance was experimentally evaluated based on the saturated vapor pressure of H2O and the solubility of CO2. A random forest model was trained to predict CO2 solubility in ionic liquids. SHAP analysis was used to explore the impact of different ionic liquid structures on solubility. Quantum chemical calculations and molecular dynamics simulations were used to investigate the types of intermolecular interactions, interaction locations, and molecular distribution at the gas–liquid interface. The results indicate that the determined ionic liquid has excellent drying potential, with strong hydrogen bonding between the anion and water playing a dominant role in the separation process.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"116 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-07-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144710764","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

Boosting middle hydroxyl adsorption on lignin‐derived carbon loaded MnO–Ni for glycerol conversion to dihydroxyacetone 促进木质素衍生碳负载MnO-Ni在甘油转化为二羟基丙酮过程中的中间羟基吸附

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2025-07-26 DOI: 10.1002/aic.70012

Haichao Zhou, Jianglin Liu, Dalang Chen, Yanlin Qin, Tiejun Wang, Xueqing Qiu, Xuliang Lin

{"title":"Boosting middle hydroxyl adsorption on lignin‐derived carbon loaded MnO–Ni for glycerol conversion to dihydroxyacetone","authors":"Haichao Zhou, Jianglin Liu, Dalang Chen, Yanlin Qin, Tiejun Wang, Xueqing Qiu, Xuliang Lin","doi":"10.1002/aic.70012","DOIUrl":"https://doi.org/10.1002/aic.70012","url":null,"abstract":"The electrochemical conversion of glycerol into dihydroxyacetone (DHA) under mild conditions efficiently addresses glycerol surplus, enhancing its economic value. However, DHA production efficiency remains constrained by steric hindrance from secondary hydroxyl groups and sluggish glycerol electro‐oxidation reaction (GOR) kinetics in weakly alkaline conditions. Herein, lignin‐derived carbon‐supported MnO–Ni heterojunction catalyst (MnO–Ni/C) is synthesized via self‐assembly precipitation and in situ pyrolysis. The optimized MnO–Ni/C catalyst requires a low potential of 1.58 V to achieve 10 mA cm−2, 270 mV lower than the oxygen evolution reaction (OER). It attains a 53.37% DHA selectivity with a high production rate of 864.75 mmol m−2 h−1 at 1.8 V. MnO–Ni/C heterostructures modulate the local electronic structure of Ni sites, optimizing glycerol adsorption configuration and enhancing selective adsorption of secondary hydroxyl groups and oxygen active species near the electrode surface. These synergistic effects significantly improve GOR kinetics and DHA production efficiency.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"92 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-07-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144710765","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

Spatial–temporal evolution of entire layer thickness during dip coating with vertical withdrawal of Newtonian fluids 牛顿流体垂直退出浸涂过程中全层厚度的时空演化

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2025-07-21 DOI: 10.1002/aic.70000

Heng‐Kuan Zhang, Ya‐Ran Yin, Cécile Lemaitre, Xian‐Ming Zhang, Guo‐Hua Hu

引用次数: 0

Molecular sieving of di‐branched hexane isomers in a self‐adaptive adsorbent for benchmark research octane number gasoline production 自适应吸附剂中二支己烷异构体的分子筛选，用于辛烷值汽油生产的基准研究

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2025-07-21 DOI: 10.1002/aic.70007

Xing Liu, Hao Wang, Peixin Zhang, Hanting Xiong, Ke Wu, Yan Zhang, Zhenliang Zhu, Shuangqing Shang, Junhui Liu, Zhenning Deng, Jingwen Chen, Zhenyu Zhou, Shixia Chen, Shuguang Deng, Jun Wang

{"title":"Molecular sieving of di‐branched hexane isomers in a self‐adaptive adsorbent for benchmark research octane number gasoline production","authors":"Xing Liu, Hao Wang, Peixin Zhang, Hanting Xiong, Ke Wu, Yan Zhang, Zhenliang Zhu, Shuangqing Shang, Junhui Liu, Zhenning Deng, Jingwen Chen, Zhenyu Zhou, Shixia Chen, Shuguang Deng, Jun Wang","doi":"10.1002/aic.70007","DOIUrl":"https://doi.org/10.1002/aic.70007","url":null,"abstract":"Effective separation of isomers is critical in various industrial applications, particularly in the production of high research octane number (RON) gasoline. This study introduces a novel flexible adsorbent, NCU‐542 ([Zn‐BTEC‐TEIB] [H4BTEC = pyromellitic acid, TEIB = 1,2,4,5‐tetra(1H‐imidazol‐1‐yl)benzene]), featuring self‐adaptive pore systems for the molecular sieving of di‐branched 2,3‐dimethylbutane (23DMB) and 2,2‐dimethylbutane (22DMB) isomers. The unique self‐adaptive framework of NCU‐542 selectively adsorbs 23DMB (RON = 101.7) while excluding 22DMB (RON = 91.8). Consequently, a record‐high adsorption capacity difference of 235.2 mg g−1 and an uptake ratio of 73.3 are achieved between 23DMB/22DMB. The diffusional time constant (D′, D/r2) for 23DMB (1.03 × 10−3 s−1) is 130‐fold higher than that of 22DMB (7.76 × 10−6 s−1) and benchmark rigid JNU‐2 (6.5 × 10−6 s−1). Furthermore, breakthrough experiments demonstrate the production of premium gasoline with a benchmark RON value of 99.2 from the equimolar mixture of n‐hexane/2‐methylpentane/3‐methylpentane/23DMB/22DMB. Within the liquid system, 23DMB can be completely removed from 23DMB/22DMB solutions for five consecutive cycles under ambient conditions.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"22 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144669619","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

Co1Ni single‐atom alloy an efficient heterogeneous catalyst for amines N‐methylation using methanol Co1Ni单原子合金是一种高效的氨甲基化非均相催化剂

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2025-07-14 DOI: 10.1002/aic.18939

Shurui Fan, Rulong Ma, Chengxi Feng, Feng Yang, Houhong Song, Siyu Yao, Yao Xu, Siwei Li, Xiaonian Li, Lili Lin

{"title":"Co1Ni single‐atom alloy an efficient heterogeneous catalyst for amines N‐methylation using methanol","authors":"Shurui Fan, Rulong Ma, Chengxi Feng, Feng Yang, Houhong Song, Siyu Yao, Yao Xu, Siwei Li, Xiaonian Li, Lili Lin","doi":"10.1002/aic.18939","DOIUrl":"https://doi.org/10.1002/aic.18939","url":null,"abstract":"Methanol serves as a versatile N‐methylation reagent, functioning as an accessible solvent, sustainable C1 source, and hydrogen donor. However, the conventional N‐methylation pathways utilizing methanol usually require excessive alkali additives to activate the C‐H bond. Here, we develop a TiO2‐supported Co1Ni single‐atom alloy (SAA) catalyst that enables the efficient N‐methylation of 23 types of amines in an additive‐free methanol system, achieving yields over 90% via a methyl formate pathway. Significantly, the SAA demonstrates remarkable proficiency in constructing the N‐CD3 motif using deuterated methanol for the N‐trideuteromethylation reaction of six different amines. Kinetic studies reveal that dehydrogenation of methanol to methyl formate is the rate‐determining step, and that methyl formate acts as the key active intermediate for N‐methylation. Theoretical calculations further demonstrate that the unique adsorption mode of CH3O* intermediate on top of atomically dispersed Co sites in the Co1Ni SAA catalyst endows a lower activation barrier of 0.26 eV toward CH3O* dehydrogenation.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"109 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-07-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144622297","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

Frustrated Lewis pairs constructed on Cs‐Beta for aldol condensation of methyl acetate with formaldehyde Cs - β上构建的受挫Lewis对用于醋酸甲酯与甲醛的醛缩反应

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2025-07-13 DOI: 10.1002/aic.18936

Kaipeng Cao, Mei Ye, Guoliang Zhang, Jie Li, Gang Wang, Chunshan Li

{"title":"Frustrated Lewis pairs constructed on Cs‐Beta for aldol condensation of methyl acetate with formaldehyde","authors":"Kaipeng Cao, Mei Ye, Guoliang Zhang, Jie Li, Gang Wang, Chunshan Li","doi":"10.1002/aic.18936","DOIUrl":"https://doi.org/10.1002/aic.18936","url":null,"abstract":"The solid frustrated Lewis pairs (FLPs) catalyst is a new promising field in catalysis but replete with challenges regarding catalyst preparation and characterization. Herein, a facile acid–base reconstruction strategy is proposed for FLPs catalyst construction based on Beta zeolite. Cs+ was first induced by the hydrated extra‐framework aluminum (EFAL) Lewis acid site to form unstable acid–base adducts. Then, Cs+ migrates to adjacent Si‐OH and develops Si–O–Cs Lewis base species under elevated temperature while regenerating EFAL Lewis acid centers, establishing FLP structure. A spectroscopic method for competitive adsorption of acid–base molecules has been established for characterizing FLPs, and the moderate‐strong strength Lewis acid–base pairs were confirmed on 8.1Cs‐Beta‐ex by systematic characterization. This engineered FLPs catalyst demonstrates exceptional synergy in aldol condensation of methyl acetate and formaldehyde to methyl acrylate, achieving a 5.8‐fold enhancement in STY versus conventional impregnated catalysts at ca. 8 wt% Cs loading.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"23 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-07-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144613011","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

Integrated catalyst‐reactor design for benzylic C‐H oxidation: NiCo2O4 nanoarrays on metal foam in continuous flow 连续流动金属泡沫中苯基C - H氧化：NiCo2O4纳米阵列的集成催化剂-反应器设计

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2025-07-02 DOI: 10.1002/aic.18942

Xiaohui Zhang, Xude Yu, Zhuo Chen, Jian Chen, Jianhong Xu

{"title":"Integrated catalyst‐reactor design for benzylic C‐H oxidation: NiCo2O4 nanoarrays on metal foam in continuous flow","authors":"Xiaohui Zhang, Xude Yu, Zhuo Chen, Jian Chen, Jianhong Xu","doi":"10.1002/aic.18942","DOIUrl":"https://doi.org/10.1002/aic.18942","url":null,"abstract":"The selective oxidation of benzylic C‐H bonds to aryl ketones and alcohols holds significant importance in fine chemical synthesis. This study introduces a continuous‐flow aerobic oxidation strategy employing nickel foam‐supported NiCo2O4 spinel oxides as highly efficient heterogeneous catalysts. Prepared via electrodeposition, the catalysts feature nanosheet arrays (~5 nm thick), enabling efficient diffusion of liquid‐phase substrates into the solid catalyst. In a micro‐packed bed reactor, the open‐cell nickel foam, with (~160 μm pores), enhances gas–liquid mass transfer. This strategy achieved >96% fluorene oxidation conversion and >98% selectivity within a short residence time (48 min), with stable performance over 130 h. The method was successfully applied to 13 diverse benzylic C–H substrates. Mechanistic studies indicate a radical‐based pathway, with oxygen adsorption following the Langmuir–Hinshelwood model. Cobalt sites promote oxygen activation, while nickel sites enhance substrate adsorption. This work presents a safe and efficient approach, offering prospects for industrial applications.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"11 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144547305","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

Mechanistic study for catalytic promiscuity of phenylalanine dehydrogenase induced by amino acid deep eutectic solvents 氨基酸深度共熔溶剂诱导苯丙氨酸脱氢酶催化混杂的机理研究

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2025-07-02 DOI: 10.1002/aic.18937

Yuxin Chen, Qian Zhang, Shizhen Wang

引用次数: 0