AIChE Journal最新文献_第4页

Exploration of BSA imprinting mechanism by fluorescence anchoring and host–guest interactions 通过荧光锚定和主客体相互作用探索 BSA 印记机制

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2024-12-17 DOI: 10.1002/aic.18680

Sirui Ding, Jianfeng Wu, Zhen Huang, Sen Chang, Baoliang Zhang

引用次数: 0

Continuous preparation of alkaline hydrogen peroxide solution by micromixing device: Experiment and theoretical analysis

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2024-12-16 DOI: 10.1002/aic.18668

Shunkai Xia, Xude Yu, Zhuo Chen, Jianhong Xu

{"title":"Continuous preparation of alkaline hydrogen peroxide solution by micromixing device: Experiment and theoretical analysis","authors":"Shunkai Xia, Xude Yu, Zhuo Chen, Jianhong Xu","doi":"10.1002/aic.18668","DOIUrl":"https://doi.org/10.1002/aic.18668","url":null,"abstract":"In the context of achieving continuous synthesis of acyl peroxides using microreactors, continuous preparation of alkaline hydrogen peroxide (AHP) solution is required. However, two key issues, Na2O2 precipitation and H2O2 decomposition, need to be considered or addressed. For the precipitation of Na2O2 during NaOH and H2O2 mixing, experiments revealed that precipitation could be avoided by appropriate selection of operation window. For the risk of violent H2O2 decomposition when NaOH and H2O2 solutions are one-step mixed, theoretical approaches were adopted. Simulation-derived mixing time is combined with decomposition kinetics to find a direct relationship between operation-structure parameters and percentage of decomposed H2O2. This percentage is estimated to be in the order of 10−4 for micromixing devices, which indicates that micromixing devices can be used to one-step mix NaOH and H2O2 solution without causing violent H2O2 decomposition. This work provides insights into the preparation of AHP solution and facilitates its continuous preparation.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"30 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2024-12-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142825603","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

General descriptors for glycerol oxidation to glyceric acid over PtM3‐derived bimetallic catalysts in base‐free medium

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2024-12-16 DOI: 10.1002/aic.18683

Hao Yan, Jiarong Lu, Yaqian Li, Xiang Feng, Xin Zhou, Hui Zhao, Chaohe Yang

{"title":"General descriptors for glycerol oxidation to glyceric acid over PtM3‐derived bimetallic catalysts in base‐free medium","authors":"Hao Yan, Jiarong Lu, Yaqian Li, Xiang Feng, Xin Zhou, Hui Zhao, Chaohe Yang","doi":"10.1002/aic.18683","DOIUrl":"https://doi.org/10.1002/aic.18683","url":null,"abstract":"Exploring efficient Pt‐based catalysts for the selective oxidation of polyol is still a challenge due to the lack of a mechanism‐driven approach. Here, low‐Pt content PdM3 were systematically investigated for glycerol oxidation to glyceric acid (GLYA) by density functional theory (DFT) linear synchronous transit and quadratic synchronous transit (LST/QST) assisted descriptor‐based micro‐kinetic modeling. Results revealed that the PdM3 surface induces the dissociation of O2 and H2O to form a polarized PdM3‐OH* surface, participating in the subsequent adsorption and activation of glycerol and oxygen‐containing intermediates. Moreover, the binding energy of O and H on the PdM3 could be labeled as descriptors describing catalytic selectivity and activity. On this basis, a strong electron reconstruction effect described by EO (−4.5 to −3.0 eV) and appropriate dehydrogenation ability described by EH (−3.5 to −2.5 eV) contribute to the improvement of catalytic performance for the selective oxidation of glycerol to GLYA. This study may give insights into the rational design of high‐efficient Pt‐based catalysts for polyol oxidation.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"3 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2024-12-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142825183","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

Enhancing H2 production from plasma-assisted methanol steam reforming by catalyst engineering in a MXene membrane reactor 在 MXene 膜反应器中通过催化剂工程提高等离子体辅助甲醇蒸汽转化的 H2 产量

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2024-12-14 DOI: 10.1002/aic.18685

Shaowei Chen, Zong Lu, Jiangqi Niu, Yan Shao, Yi Chen, Yaru Ni, Xiaoying Liu, Xiaoyang Wei, Xiaoxia Ou, Xiaolei Fan, Yanying Wei, Huanhao Chen

引用次数: 0

Synergistic photocatalytic synthesis of H2O2: Mechanistic insights and sustainable applications H2O2 的协同光催化合成：机理认识与可持续应用

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2024-12-14 DOI: 10.1002/aic.18692

Zaixiang Xu, Wenjuan Fang, Fengcang Zhou, Chenghang Jiang, Jingnan Zheng, Yanfeng Li, Shijie Zhang, Zhikang Bao, Qun Cao, Jianguo Wang

{"title":"Synergistic photocatalytic synthesis of H2O2: Mechanistic insights and sustainable applications","authors":"Zaixiang Xu, Wenjuan Fang, Fengcang Zhou, Chenghang Jiang, Jingnan Zheng, Yanfeng Li, Shijie Zhang, Zhikang Bao, Qun Cao, Jianguo Wang","doi":"10.1002/aic.18692","DOIUrl":"https://doi.org/10.1002/aic.18692","url":null,"abstract":"The synthesis of hydrogen peroxide (H₂O₂) via photocatalysis represents a sustainable and environmentally friendly approach with significant potential for diverse applications. This study reveals the involvement of a novel triple interplay catalytic cycle in the photocatalytic production of H₂O₂, providing crucial insights into the underlying reaction mechanisms. Utilizing modified carbon nitride (m-CN) as the catalyst, we achieved H₂O₂ concentrations of 3368 mmol L−1 (11.5 wt.%) and a production rate of 4900 mM g cat−1 h−1, demonstrating significant improvements over existing methods. Stability tests and spectroscopic analyses confirmed the robustness of the system over 100 h. Mechanistic studies, including EPR spectroscopy and kinetic analysis, further elucidated the reaction pathways, enhancing our understanding of H₂O₂ synthesis. This research offers a foundation for designing next-generation photocatalytic systems with improved efficiency and selectivity, contributing to the advancement of sustainable H₂O₂ production for cooperative organic synthesis.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"21 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2024-12-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142820955","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

Screening of pure silica zeolites with high ethane/ethylene separation selectivity by simulations and experiments

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2024-12-13 DOI: 10.1002/aic.18676

Peixin Zhang, Jianbo Hu, Dengzhuo Zhou, Xiaofei Lu, Lifeng Yang, Liyuan Chen, Xian Suo, Xili Cui, Huabin Xing

{"title":"Screening of pure silica zeolites with high ethane/ethylene separation selectivity by simulations and experiments","authors":"Peixin Zhang, Jianbo Hu, Dengzhuo Zhou, Xiaofei Lu, Lifeng Yang, Liyuan Chen, Xian Suo, Xili Cui, Huabin Xing","doi":"10.1002/aic.18676","DOIUrl":"https://doi.org/10.1002/aic.18676","url":null,"abstract":"The advancement of ethane (C2H6)-selective materials offers the potential for developing energy-efficient adsorptive separation processes to obtain high-purity ethylene (C2H4) directly. However, these materials still suffer challenges of low selectivity, high cost, and poor stability. Herein, we presented a commercially scalable and stable MFI topology zeolite material (TS-1) with excellent ideal adsorption solution theory (IAST) selectivity (2.07) and separation potential (0.64 mmol g−1). Polymer-grade ethylene (99.9%) could be afforded with the productivity of 11.5 L kg−1 through the adsorption column packed with TS-1 material. Additionally, pure silica zeolite with DOH topology with excellent IAST selectivity (2.93) and separation potential (1.64 mmol g−1) was discovered by high-throughput screening via the combination of experiments and simulations. These findings highlight that pure silica zeolites hold promise as C2H6-selective adsorbents for large-scale implementation for one-step C2H4 purification.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"233 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2024-12-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142816389","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

Stabilizing *OH intermediate by fabricating Ni3N-MoN for scalable 5-hydroxymethylfurfural electrooxidation

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2024-12-13 DOI: 10.1002/aic.18690

Shaowei Yang, Ying Guo, Jie Yang, Runze Gao, Zhibei Liao, Haidong Shen, Haoxi Wang, Lifeng Jiang, Buxing Han, Qiuyu Zhang, Hepeng Zhang

引用次数: 0

Advanced downstream processing for sustainable ethyl acetate production by fermentation

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2024-12-13 DOI: 10.1002/aic.18684

Tamara Janković, Adrie J. J. Straathof, Anton A. Kiss

引用次数: 0

Deep DeePC: Data-enabled predictive control with low or no online optimization using deep learning

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2024-12-11 DOI: 10.1002/aic.18644

Xuewen Zhang, Kaixiang Zhang, Zhaojian Li, Xunyuan Yin

{"title":"Deep DeePC: Data-enabled predictive control with low or no online optimization using deep learning","authors":"Xuewen Zhang, Kaixiang Zhang, Zhaojian Li, Xunyuan Yin","doi":"10.1002/aic.18644","DOIUrl":"https://doi.org/10.1002/aic.18644","url":null,"abstract":"Data-enabled predictive control (DeePC) is a data-driven control algorithm that utilizes data matrices to form a non-parametric representation of the underlying system, predicting future behaviors and generating optimal control actions. DeePC typically requires solving an online optimization problem, the complexity of which is heavily influenced by the amount of data used, potentially leading to expensive online computation. In this article, we leverage deep learning to propose a highly computationally efficient DeePC approach for general nonlinear processes, referred to as Deep DeePC. Specifically, a deep neural network is employed to learn the DeePC vector operator, which is an essential component of the non-parametric representation of DeePC. This neural network is trained offline using historical open-loop input and output data of the nonlinear process. With the trained neural network, the Deep DeePC framework is formed for online control implementation. At each sampling instant, this neural network directly outputs the DeePC operator, eliminating the need for online optimization as conventional DeePC. The optimal control action is obtained based on the DeePC operator updated by the trained neural network. To address constrained scenarios, a constraint handling scheme is further proposed and integrated with the Deep DeePC to handle hard constraints during online implementation. The efficacy and superiority of the proposed Deep DeePC approach are demonstrated using two benchmark process examples.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"25 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2024-12-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142804924","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

Designing and screening single-atom alloy catalysts for CO2 reduction to CH3OH via DFT and machine learning

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2024-12-10 DOI: 10.1002/aic.18678

Wenyu Zhou, Haisong Feng, Shihong Zhou, Mengxin Wang, Yuping Chen, Chenyang Lu, Hao Yuan, Jing Yang, Qun Li, Luxi Tan, Lichun Dong, Yong-Wei Zhang

{"title":"Designing and screening single-atom alloy catalysts for CO2 reduction to CH3OH via DFT and machine learning","authors":"Wenyu Zhou, Haisong Feng, Shihong Zhou, Mengxin Wang, Yuping Chen, Chenyang Lu, Hao Yuan, Jing Yang, Qun Li, Luxi Tan, Lichun Dong, Yong-Wei Zhang","doi":"10.1002/aic.18678","DOIUrl":"https://doi.org/10.1002/aic.18678","url":null,"abstract":"Carbon dioxide (CO2) utilization technology is of great significance for achieving carbon neutrality, in which the catalytic materials play crucial roles, and among them, single-atom alloys (SAAs) are of particular interests. In this study, density functional theory (DFT) calculations and machine learning are employed to assess the effectiveness of Cu-, Ag-, and Ni-host SAAs as catalysts for electrochemical CO2 reduction to CH3OH. The Gibbs free energies of 477 elementary reactions across 35 SAAs involved in CO2 reduction are calculated, and by utilizing this dataset, a trained gradient boosting regression model is established with an excellent accuracy. Subsequently, the properties of 46 unknown SAAs are predicted, including their pathways, products, potential-determining steps (PDS), and corresponding Gibbs free energies of the PDS (GPDS). Three promising candidates, ZnCu, AuAg and MoNi, stand out due to their lowest GPDS among Cu-, Ag- and Ni- hosted SAAs, respectively.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"15 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2024-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142797388","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