AIChE Journal最新文献_第2页

A regularized augmented group contribution method for predicting thermophysical properties of sustainable refrigerants 预测可持续制冷剂热物性的正则增强型基团贡献法

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2026-04-22 DOI: 10.1002/aic.70373

Xiangming Meng, Yani Zhang, Yijun He, Feng Li, Xiaoyan Sun, Shaohui Tao

{"title":"A regularized augmented group contribution method for predicting thermophysical properties of sustainable refrigerants","authors":"Xiangming Meng, Yani Zhang, Yijun He, Feng Li, Xiaoyan Sun, Shaohui Tao","doi":"10.1002/aic.70373","DOIUrl":"https://doi.org/10.1002/aic.70373","url":null,"abstract":"Traditional Group Contribution methods (GCMs) cannot reliably distinguish stereoisomers, for example, cis – trans , because molecular spatial information is not explicitly considered. To address this limitation, a molecular eccentricity descriptor, which represents three‐dimensional molecular shape, is introduced to augment the input features of the GCM. By regularizing estimated parameters of the augmented GCM, a Regularized Augmented Group Contribution (RAGC) framework is further proposed to improve parameter stability and predictive performance. The model is evaluated on a dataset of over 350 refrigerants and benchmarked against conventional GCMs and representative machine learning models. Results show that RAGC achieves high predictive accuracy across five thermophysical properties while retaining clear physical interpretability. Incorporating eccentricity substantially enhances structural discrimination, enabling robust cis–trans and constitutional isomer differentiation. Furthermore, Feature‐importance comparisons () further reveal that models with higher predictive accuracy exhibit stronger consistency with RAGC contribution rankings. Overall, RAGC provides a balanced framework combining accuracy, interpretability, and isomer‐distinguishing ability.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"19 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147733355","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

A mechanistic zonal model of gas–liquid mass transfer for distillation intensified by micro-scale interfacial vortexes 微尺度界面涡强化的精馏气液传质机制分区模型

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2026-04-21 DOI: 10.1002/aic.70412

Peng Yan, Hong Li, Qiuyan Ding, Zhenming Yang, Jinsong Zhang, Xin Gao

{"title":"A mechanistic zonal model of gas–liquid mass transfer for distillation intensified by micro-scale interfacial vortexes","authors":"Peng Yan, Hong Li, Qiuyan Ding, Zhenming Yang, Jinsong Zhang, Xin Gao","doi":"10.1002/aic.70412","DOIUrl":"https://doi.org/10.1002/aic.70412","url":null,"abstract":"The complex interplay between strut-induced micro-scale vortexes and the gas–liquid interface fundamentally dictates the mass transfer performance of structured foam packings. However, a mechanistic understanding and accurate modeling of this localized intensification remain elusive. This work integrates high-fidelity computational fluid dynamics simulations based on real foam geometries with theoretical modeling to elucidate these phenomena. We propose a novel mechanistic zonal mass transfer model that explicitly distinguishes between vortex-dominated and vortex-free interfacial zones, which explicitly incorporates local hydrodynamic parameters, such as vorticity and turbulent dissipation rate, to quantify surface renewal intensity. Comparative analysis against six classic models demonstrates that the proposed zonal approach offers superior prediction accuracy by correctly capturing the physics of vortex-enhanced transport. The results reveal that stable micro-scale interfacial vortexes significantly amplify the local mass-transfer coefficient, particularly in the low liquid velocity regime (Ul ≤0.1 m/s). These findings provide a rigorous theoretical basis for optimizing next-generation structured packings.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"23 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147726518","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

A kinetic model of coke combustion in methanol‐to‐olefins catalyst regeneration: Considering coke species evolution 甲醇制烯烃催化剂再生过程中焦炭燃烧的动力学模型：考虑焦炭物种演化

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2026-04-21 DOI: 10.1002/aic.70409

Guida Li, Jinling Zhang, Hua Li, Wenjie Peng, Lulu Li, Xiangang Ma, Mao Ye, Zhongmin Liu

引用次数: 0

A cluster-based extension of COSMO-SAC for predicting VLE in inorganic salt solutions COSMO-SAC预测无机盐溶液中VLE的簇扩展

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2026-04-20 DOI: 10.1002/aic.70416

Yongqiang Cheng, Minghao Song, Qinghua Liu, Fei Zhao, Bin Jiang, Zhigang Lei

引用次数: 0

One-step ammonia synthesis via a gas–liquid plasma-electrocatalytic tandem reactor with effective proton utilization 有效利用质子的气液等离子体电催化串联反应器一步合成氨

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2026-04-20 DOI: 10.1002/aic.70407

Heyang Zhu, Huiyang Bi, Jian Sun, Na Wu, Shuang Liu, Youzhi Li, Chen Sun, Zhongjian Li, Yang Hou, Lecheng Lei, Bin Yang

{"title":"One-step ammonia synthesis via a gas–liquid plasma-electrocatalytic tandem reactor with effective proton utilization","authors":"Heyang Zhu, Huiyang Bi, Jian Sun, Na Wu, Shuang Liu, Youzhi Li, Chen Sun, Zhongjian Li, Yang Hou, Lecheng Lei, Bin Yang","doi":"10.1002/aic.70407","DOIUrl":"https://doi.org/10.1002/aic.70407","url":null,"abstract":"The electrocatalytic N2 reduction reaction (ENRR) for sustainable NH3 synthesis remains constrained by the inertness of the NN bond and strong competition from the hydrogen evolution reaction. We present a gas–liquid plasma-electrocatalytic tandem reactor that integrates non-thermal plasma (NTP) activation of N2 with efficient H2O-derived proton utilization over a Cu catalyst, enabling one-step NH3 synthesis under ambient conditions. This system simultaneously dissociates N2 into active nitrogen components (ANCs) and optimizes atomic hydrogen (*H) adsorption in strong acid (pH ≤ 1). The synergistic NTP-ERR process demonstrates a record NH3 production rate of 150.2 μmol/h at ~20 mA/cm2—exceeding conventional ENRR by over 150-fold and surpassing the sum of separate NTP and ERR processes. Mechanism studies indicate NH3 forms mainly via direct coupling of ANCs with *H on Cu(111), with a secondary pathway involving NOx− reduction. The system's specific energy consumption (1161 kWh/kg NH3) outperforms existing plasma-assisted technologies. Compatible with renewable electricity, this strategy overcomes key limitations in nitrogen fixation and HER suppression, offering a practical route to decentralized ammonia production.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"18 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147726521","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

Imide-site molecular engineering of perylene diimides for selective carbon dioxide photoreduction 选择性二氧化碳光还原的苝酰亚胺亚胺位点分子工程

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2026-04-20 DOI: 10.1002/aic.70417

Xin Luo, Yifan Liu, Zining Dong, Zheyang Liu, Chen Chen, Zengshuo Feng, Xiaoyong Du, Min Zhou, Weidong Shi, Zhifeng Jiang

{"title":"Imide-site molecular engineering of perylene diimides for selective carbon dioxide photoreduction","authors":"Xin Luo, Yifan Liu, Zining Dong, Zheyang Liu, Chen Chen, Zengshuo Feng, Xiaoyong Du, Min Zhou, Weidong Shi, Zhifeng Jiang","doi":"10.1002/aic.70417","DOIUrl":"https://doi.org/10.1002/aic.70417","url":null,"abstract":"The rapid accumulation of atmospheric carbon dioxide (CO2) from anthropogenic activities presents an urgent challenge for sustainable energy conversion. Designing efficient organic semiconductors for photocatalytic CO2 reduction is hindered by the intricate coupling between molecular structure, supramolecular assembly, and charge-transfer dynamics. Here, we present a systematic imide-site functionalization strategy for perylene diimide (PDI), introducing carboxyl, urea, amino, and imidazole groups to regulate supramolecular stacking and optoelectronic properties. Among these derivatives, PDI-COOH delivers a superior CO evolution rate of 12.78 μmol g−1, representing a seven-fold enhancement over pristine PDI, coupled with exceptional long-term photostability. Structural analyses reveal that carboxyl functionalization promotes highly ordered one-dimensional nanorod assemblies via optimized intermolecular hydrogen bonding, leading to bandgap narrowing and accelerated charge separation. Density functional theory calculations further demonstrate that PDI-COOH exhibits a downshifted conduction band, enhanced electronic delocalization, and a reduced energy barrier for *COOH formation, favoring a two-electron CO2 reduction pathway. In situ Fourier-transform infrared spectroscopy identifies *COOH as the key intermediate, corroborating the theoretical predictions. This work underscores the pivotal role of precise imide-site functionalization in tuning the intrinsic redox potential and surface basicity of organic catalysts, providing a theoretical framework for the development of high-performance, metal-free systems for sustainable solar-to-fuel conversion.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"279 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147732052","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

Diffusion-driven design of Pd-C6/BN: Effect of [Cnmim][Cl] alkyl chain length on acetylene semi-hydrogenation mechanism 扩散驱动Pd-C6/BN设计：[Cnmim][Cl]烷基链长对乙炔半加氢机理的影响

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2026-04-19 DOI: 10.1002/aic.70402

Qianjun Zhang, Yuanjing Fan, Zihao Sun, Shengwei Wang, Feng Feng, Jia Zhao, Chunshan Lu, Qingtao Wang, Jinjun Guo, Qunfeng Zhang, Xiaonian Li

{"title":"Diffusion-driven design of Pd-C6/BN: Effect of [Cnmim][Cl] alkyl chain length on acetylene semi-hydrogenation mechanism","authors":"Qianjun Zhang, Yuanjing Fan, Zihao Sun, Shengwei Wang, Feng Feng, Jia Zhao, Chunshan Lu, Qingtao Wang, Jinjun Guo, Qunfeng Zhang, Xiaonian Li","doi":"10.1002/aic.70402","DOIUrl":"https://doi.org/10.1002/aic.70402","url":null,"abstract":"Selective hydrogenation of trace acetylene in ethylene-rich streams is essential for polymer-grade ethylene. We prepared Pd-Cn/BN catalysts (n = 2, 4, 6, 8, 10) via a simple impregnation-reduction method using imidazolium chlorides with varied alkyl chains as modifiers. Molecular dynamics simulations reveal that H₂ diffuses about three orders of magnitude faster than C2H2 and C2H4 in [Cnmim][Cl], allowing preferential access of H2 to palladium (Pd) sites. Longer alkyl chains reduce overall gas diffusion but enlarge the C2H4-C2H2 diffusion difference, helping suppress over-hydrogenation. Catalytic tests identify Pd-C6/BN as the most active and selective catalyst; optimized 0.1Pd-30C6/BN delivers 99% C2H2 conversion and 90% C2H4 selectivity at 170°C with stable performance over 120 h. Characterization and density functional theory show that [C6mim]Cl remains structurally intact, preferentially interacts with Pd, suppresses β-PdHX formation, tunes Pd electronic structure and adsorption, and facilitates Pd reduction, underpinning the excellent catalytic performance.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"5 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-04-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147719711","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

Scalable Ru/YHO catalysts for green ammonia production: From laboratory to pilot scale 用于绿色氨生产的可扩展Ru/YHO催化剂：从实验室到中试规模

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2026-04-19 DOI: 10.1002/aic.70414

Xue Wang, Feiyang Tian, Ya Tang, Zixian Song, Liang Tang, Fanyi Kong, Wenqian Chen

引用次数: 0

Hydrogen-bond-directed coordination environment for enhanced transition-metal recovery from spent lithium-ion batteries 氢键定向配位环境用于提高废锂离子电池过渡金属的回收

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2026-04-19 DOI: 10.1002/aic.70411

Qinhao Wu, Yu Guo, Yueqi Wang, Biaohua Chen, Salal Hasan Khudaida, Gabriele Sadowski, Christoph Held, Gangqiang Yu

{"title":"Hydrogen-bond-directed coordination environment for enhanced transition-metal recovery from spent lithium-ion batteries","authors":"Qinhao Wu, Yu Guo, Yueqi Wang, Biaohua Chen, Salal Hasan Khudaida, Gabriele Sadowski, Christoph Held, Gangqiang Yu","doi":"10.1002/aic.70411","DOIUrl":"https://doi.org/10.1002/aic.70411","url":null,"abstract":"This work developed a novel strategy for enhancing selective extraction of transition-metal ions (Ni2+, Co2+, and Mn2+) from spent lithium-ion batteries by the so-called “hydrogen bond (HB) network to manipulate coordination environment” in the deep eutectic solvent (DES) composed of octanoic acid (OctA), procaine (Pro), N,N-di (1-methylheptyl) acetamide (N503) ([OctA][Pro][N503]). The DES demonstrated the ultra-high extraction efficiency (99.8%) of transition-metal ions and separation selectivities for βCo2+/Li+, βNi2+/Li+, and βMn2+/Li+ of 24,122, 64,782, and 35,439, respectively, outperforming other DESs reported from literature to date. The molecular-level mechanism on enhancing extraction of transition-metal ions was revealed by spectral analyses, quantum chemical (QC) calculations, and molecular dynamics (MD) simulations, namely (i) enhancing the coordination probability between transition-metal ions and DES through densifying HB networks and (ii) increasing coordination intensity by modulating HB interactions within DESs. This work provides theoretical guidance for rational design of efficient DESs for recycling valuable metals from spent LIBs.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"1 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-04-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147719830","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

Nitrogen rich barbituric acid-derived porous organic polymer for efficient radioactive iodine adsorption 高效吸附放射性碘的富氮巴比妥酸衍生多孔有机聚合物

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2026-04-18 DOI: 10.1002/aic.70361

Iftkhar Ahmad, Hong Zheng, Daud Hussain, Mudasir Ahmad, Baoliang Zhang

引用次数: 0