Chinese Journal of Chemical Engineering最新文献

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Thermal stable Pt clusters anchored by K/TiO2–Al2O3 for efficient cycloalkane dehydrogenation 由 K/TiO2-Al2O3 固定的热稳定铂团簇用于高效环烷烃脱氢反应
IF 3.7 3区 工程技术
Chinese Journal of Chemical Engineering Pub Date : 2024-08-01 DOI: 10.1016/j.cjche.2024.05.018
Zhendong Wang , Bofeng Zhang , Guozhu Liu , Xiangwen Zhang
{"title":"Thermal stable Pt clusters anchored by K/TiO2–Al2O3 for efficient cycloalkane dehydrogenation","authors":"Zhendong Wang ,&nbsp;Bofeng Zhang ,&nbsp;Guozhu Liu ,&nbsp;Xiangwen Zhang","doi":"10.1016/j.cjche.2024.05.018","DOIUrl":"10.1016/j.cjche.2024.05.018","url":null,"abstract":"<div><p>Catalytic dehydrogenation of cycloalkanes is considered a valuable endothermic process for alleviating the thermal barrier issue of hypersonic vehicles. However, conventional Pt-based catalysts often face the severe problem of metal sintering under high-temperature conditions. Herein, we develop an efficient K<sub>2</sub>CO<sub>3</sub>-modified Pt/TiO<sub>2</sub>–Al<sub>2</sub>O<sub>3</sub> (K–Pt/TA) for cycloalkane dehydrogenation. The optimized K–Pt/TA showed a high specific activity above 27.9 mol·mol<sup>−1</sup>·s<sup>−1</sup>(H<sub>2</sub>/Pt), with toluene selectivity above 90.0% at 600 °C with a high weight hourly space velocity of 266.4 h<sup>−1</sup>. The introduction of alkali metal ions could generate titanate layers after high-temperature hydrogen reduction treatment, which promotes the generation of oxygen vacancy defects to anchored Pt clusters. In addition, the titanate layers could weaken the surface acidity of catalysts and inhibit side reactions, including pyrolysis, polymerization, and isomerization reactions. Thus, this work provides a modification method to develop efficient and stable dehydrogenation catalysts under high-temperature conditions.</p></div>","PeriodicalId":9966,"journal":{"name":"Chinese Journal of Chemical Engineering","volume":"72 ","pages":"Pages 187-198"},"PeriodicalIF":3.7,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141954551","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
Temperature-dependent solubility of Rebaudioside A in methanol/ethanol and ethyl acetate mixtures: Experimental measurements and thermodynamic modeling 赤芍糖苷 A 在甲醇/乙醇和乙酸乙酯混合物中的溶解度随温度变化:实验测量和热力学建模
IF 3.7 3区 工程技术
Chinese Journal of Chemical Engineering Pub Date : 2024-08-01 DOI: 10.1016/j.cjche.2024.05.020
Zhenguang Liu , Zexiang Ding , Yifeng Cao , Baojian Liu , Qiwei Yang , Zhiguo Zhang , Qilong Ren , Zongbi Bao
{"title":"Temperature-dependent solubility of Rebaudioside A in methanol/ethanol and ethyl acetate mixtures: Experimental measurements and thermodynamic modeling","authors":"Zhenguang Liu ,&nbsp;Zexiang Ding ,&nbsp;Yifeng Cao ,&nbsp;Baojian Liu ,&nbsp;Qiwei Yang ,&nbsp;Zhiguo Zhang ,&nbsp;Qilong Ren ,&nbsp;Zongbi Bao","doi":"10.1016/j.cjche.2024.05.020","DOIUrl":"10.1016/j.cjche.2024.05.020","url":null,"abstract":"<div><p>The equilibrium solubility of Rebaudioside A (Reb A) Form II in binary mixtures of methanol/ethanol and ethyl acetate was quantitatively determined within the temperature range of 283.15–328.15 K at ambient pressure. The experimental findings indicate a positive correlation between the solubility of Reb A (Form II) and both the temperature and the methanol/ethanol content in the solvent system. To describe the solubility data, six distinct models were employed: the modified Apelblat equation, the <em>λh</em> model, the combined nearly ideal binary solvent/Redlich–Kister (CNIBS/R–K) model, the van't Hoff-Jouyban-Acree (VJA) model, the Apelblat-Jouyban-Acree (AJA) model, and the non-random two-liquid (NRTL) model. The combined nearly ideal binary solvent/Redlich–Kister model exhibited the most precise fit for solubility in methanol + ethyl acetate mixtures, reflected by an average relative deviation (ARD) of 0.0011 and a root mean square deviation (RMSD) of 12×10<sup>−7</sup>. Conversely, for ethanol + ethyl acetate mixtures, the modified Apelblat equation provided a superior correlation (ARD = 0.0014, RMSD = 4×10<sup>−7</sup>). Furthermore, thermodynamic parameters associated with the dissolution of Reb A (Form II), including enthalpy, entropy, and the Gibbs energy change, were inferred from the data. The findings underscore that the dissolution process is predominantly endothermic across the solvent systems examined. Notably, the entropy changes appear to have a significant influence on the Gibbs free energy associated with the dissolution of Reb A (Form II), suggesting that entropic factors may play a pivotal role in the studied systems.</p></div>","PeriodicalId":9966,"journal":{"name":"Chinese Journal of Chemical Engineering","volume":"72 ","pages":"Pages 164-176"},"PeriodicalIF":3.7,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141954550","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
Tuning the cross-linked structure of basic poly(ionic liquid) to develop an efficient catalyst for the conversion of vinyl carbonate to dimethyl carbonate 调整碱性聚(离子液体)的交联结构以开发一种将 EC 转化为 DMC 的高效催化剂
IF 3.7 3区 工程技术
Chinese Journal of Chemical Engineering Pub Date : 2024-08-01 DOI: 10.1016/j.cjche.2024.05.007
{"title":"Tuning the cross-linked structure of basic poly(ionic liquid) to develop an efficient catalyst for the conversion of vinyl carbonate to dimethyl carbonate","authors":"","doi":"10.1016/j.cjche.2024.05.007","DOIUrl":"10.1016/j.cjche.2024.05.007","url":null,"abstract":"<div><p>Dimethyl carbonate (DMC) is a crucial chemical raw material widely used in organic synthesis, lithium-ion battery electrolytes, and various other fields. The current primary industrial process employs a conventional sodium methoxide basic catalyst to produce DMC through the transesterification reaction between vinyl carbonate and methanol. However, the utilization of this catalyst presents several challenges during the process, including equipment corrosion, the generation of solid waste, susceptibility to deactivation, and complexities in separation and recovery. To address these limitations, a series of alkaline poly(ionic liquid)s, <em>i.e.</em> [DVBPIL][PHO], [DVCPIL][PHO], and [TBVPIL][PHO], with different cross-linking degrees and structures, were synthesized through the construction of cross-linked polymeric monomers and functionalization. These poly(ionic liquid)s exhibit cross-linked structures and controllable cationic and anionic characteristics. Research was conducted to investigate the effect of the cross-linking degree and structure on the catalytic performance of transesterification in synthesizing DMC. It was discovered that the appropriate cross-linking degree and structure of the [DVCPIL][PHO] catalyst resulted in a DMC yield of up to 80.6%. Furthermore, this catalyst material exhibited good stability, maintaining its catalytic activity after repeated use five times without significant changes. The results of this study demonstrate the potential for using alkaline poly(ionic liquid)s as a highly efficient and sustainable alternative to traditional catalysts for the transesterification synthesis of DMC.</p></div>","PeriodicalId":9966,"journal":{"name":"Chinese Journal of Chemical Engineering","volume":"72 ","pages":"Pages 106-116"},"PeriodicalIF":3.7,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141132249","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
Kinetics insights into size effects of carbon nanotubes’ growth and their supported platinum catalysts for 4,6-dinitroresorcinol hydrogenation 4,6-二硝基间苯二酚氢化过程中碳纳米管生长及其支撑铂催化剂尺寸效应的动力学启示
IF 3.7 3区 工程技术
Chinese Journal of Chemical Engineering Pub Date : 2024-08-01 DOI: 10.1016/j.cjche.2024.05.012
{"title":"Kinetics insights into size effects of carbon nanotubes’ growth and their supported platinum catalysts for 4,6-dinitroresorcinol hydrogenation","authors":"","doi":"10.1016/j.cjche.2024.05.012","DOIUrl":"10.1016/j.cjche.2024.05.012","url":null,"abstract":"<div><p>Size effects are a well-documented phenomenon in heterogeneous catalysis, typically attributed to alterations in geometric and electronic properties. In this study, we investigate the influence of catalyst size in the preparation of carbon nanotube (CNT) and the hydrogenation of 4,6-dinitroresorcinol (DNR) using Fe<sub>2</sub>O<sub>3</sub> and Pt catalysts, respectively. Various Fe<sub>2</sub>O<sub>3</sub>/Al<sub>2</sub>O<sub>3</sub> catalysts were synthesized for CNT growth through catalytic chemical vapor deposition. Our findings reveal a significant influence of Fe<sub>2</sub>O<sub>3</sub> nanoparticle size on the structure and yield of CNT. Specifically, CNT produced with Fe<sub>2</sub>O<sub>3</sub>/Al<sub>2</sub>O<sub>3</sub> containing 28% (mass) Fe loading exhibits abundant surface defects, an increased area for metal-particle immobilization, and a high carbon yield. This makes it a promising candidate for DNR hydrogenation. Utilizing this catalyst support, we further investigate the size effects of Pt nanoparticles on DNR hydrogenation. Larger Pt catalysts demonstrate a preference for 4,6-diaminoresorcinol generation at (1 0 0) sites, whereas smaller Pt catalysts are more susceptible to electronic properties. The kinetics insights obtained from this study have the potential to pave the way for the development of more efficient catalysts for both CNT synthesis and DNR hydrogenation.</p></div>","PeriodicalId":9966,"journal":{"name":"Chinese Journal of Chemical Engineering","volume":"72 ","pages":"Pages 133-140"},"PeriodicalIF":3.7,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141397228","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
Photocatalytic ozonation-based degradation of phenol by ZnO–TiO2 nanocomposites in spinning disk reactor ZnO-TiO2 纳米复合材料在纺丝盘反应器中对苯酚进行基于臭氧的光催化降解
IF 3.7 3区 工程技术
Chinese Journal of Chemical Engineering Pub Date : 2024-08-01 DOI: 10.1016/j.cjche.2024.03.028
{"title":"Photocatalytic ozonation-based degradation of phenol by ZnO–TiO2 nanocomposites in spinning disk reactor","authors":"","doi":"10.1016/j.cjche.2024.03.028","DOIUrl":"10.1016/j.cjche.2024.03.028","url":null,"abstract":"<div><p>Spinning disk reactor (SDR) has emerged as a novel process intensification photocatalytic reactor, and it has higher mass transfer efficiency and photon utilization for the degradation of toxic organic pollutants by advanced oxidation processes (AOPs). In this study, ZnO–TiO<sub>2</sub> nanocomposites were prepared by sol-gel method, and coated on the disk of SDR by impregnation-pull-drying-calcination method. The performance of catalyst was characterized by X-ray diffraction, scanning electron microscope, X-ray photoelectron spectroscopy, photoluminescence and ultraviolet–visible diffuse reflectance spectroscopy. Photocatalytic ozonation in SDR was used to remove phenol, and various factors on degradation effect were studied in detail. The results showed that the rate of degradation and mineralization reached 100% and 83.4% under UV light irradiation after 50 min, compared with photocatalysis and ozonation, the removal rate increased by 69.3% and 34.7%, and mineralization rate increased by 56.7% and 62.9%, which indicated that the coupling of photocatalysis and ozonation had a synergistic effect. The radical capture experiments demonstrated that the active species such as photogenerated holes (h<sup>+</sup>), hydroxyl radicals (·OH), superoxide radical (·O<sub>2</sub><sup>−</sup>) were responsible for phenol degradation, and ·OH played a leading role in the degradation process, while h<sup>+</sup> and ·O<sub>2</sub><sup>−</sup> played a non-leading role.</p></div>","PeriodicalId":9966,"journal":{"name":"Chinese Journal of Chemical Engineering","volume":"72 ","pages":"Pages 74-84"},"PeriodicalIF":3.7,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141050115","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
An integrated technology for the absorption and utilization of CO2 in alkanolamine solution for the preparation of BaCO3 in a high-gravity environment 在高重力环境下吸收和利用烷醇胺溶液中的二氧化碳制备 BaCO3 的综合技术
IF 3.7 3区 工程技术
Chinese Journal of Chemical Engineering Pub Date : 2024-08-01 DOI: 10.1016/j.cjche.2024.04.012
{"title":"An integrated technology for the absorption and utilization of CO2 in alkanolamine solution for the preparation of BaCO3 in a high-gravity environment","authors":"","doi":"10.1016/j.cjche.2024.04.012","DOIUrl":"10.1016/j.cjche.2024.04.012","url":null,"abstract":"<div><p>In this study, an integrated technology is proposed for the absorption and utilization of CO<sub>2</sub> in alkanolamine solution for the preparation of BaCO<sub>3</sub> in a high-gravity environment. The effects of absorbent type, high-gravity factor, gas/liquid ratio, and initial BaCl<sub>2</sub> concentration on the absorption rate and amount of CO<sub>2</sub> and the preparation of BaCO<sub>3</sub> are investigated. The results reveal that the absorption rate and amount of CO<sub>2</sub> follow the order of ethyl alkanolamine (MEA) &gt; diethanol amine (DEA) &gt; <em>N</em>-methyldiethanolamine (MDEA), and thus MEA is the most effective absorbent for CO<sub>2</sub> absorption. The absorption rate and amount of CO<sub>2</sub> under high gravity are higher than that under normal gravity. Notably, the absorption rate at 75 min under high gravity is approximately 2 times that under normal gravity. This is because the centrifugal force resulting from the high-speed rotation of the packing can greatly increase gas-liquid mass transfer and micromixing. The particle size of BaCO<sub>3</sub> prepared in the rotating packed bed is in the range of 57.2–89 nm, which is much smaller than that prepared in the bubbling reactor (&gt;100.3 nm), and it also has higher purity (99.6%) and larger specific surface area (14.119 m<sup>2</sup>·g<sup>−1</sup>). It is concluded that the high-gravity technology has the potential to increase the absorption and utilization of CO<sub>2</sub> in alkanolamine solution for the preparation of BaCO<sub>3</sub>. This study provides new insights into carbon emissions reduction and carbon utilization.</p></div>","PeriodicalId":9966,"journal":{"name":"Chinese Journal of Chemical Engineering","volume":"72 ","pages":"Pages 117-125"},"PeriodicalIF":3.7,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141051379","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
Plasma membrane-anchored fluorescent tracker based on boron-dipyrromethene 基于二吡咯烷硼的等离子体膜锚定荧光跟踪器
IF 3.7 3区 工程技术
Chinese Journal of Chemical Engineering Pub Date : 2024-08-01 DOI: 10.1016/j.cjche.2024.06.002
Yucong Gong , Xiangli Li , Daqing Ma , Lai Wang , Lin Zhou , Caiwei Lu , Yi Xiao , Xinfu Zhang
{"title":"Plasma membrane-anchored fluorescent tracker based on boron-dipyrromethene","authors":"Yucong Gong ,&nbsp;Xiangli Li ,&nbsp;Daqing Ma ,&nbsp;Lai Wang ,&nbsp;Lin Zhou ,&nbsp;Caiwei Lu ,&nbsp;Yi Xiao ,&nbsp;Xinfu Zhang","doi":"10.1016/j.cjche.2024.06.002","DOIUrl":"10.1016/j.cjche.2024.06.002","url":null,"abstract":"<div><p>The construction of a stable-membrane tracker has significant implications for the visualization of the membrane in live cells. However, most current plasma trackers are not suitable for tracking plasma membranes for a long time due to their limited retention time. Herein, Mem580-F<em>-Sulfo</em> is designed to target and anchor cell membranes and therefore track cell membranes for a longer time. This tracker is composed of a lipophilic boron-dipyrromethene (BODIPY) derivative and a hydrophilic zwitterion to form an amphiphilic structure, which enables its targeting ability toward cell membranes. Moreover, a reactive ester group is included to bind with proteins through covalent bonds in cell membranes non-specifically, which extends retention time in cell membranes. Mem580-F<em>-Sulfo</em> shows intense brightness (94600), with a high molar absorption coefficient of up to about 100000 L·mol<sup>−1</sup>·cm<sup>−1</sup> and a fluorescence quantum yield of up to 0.97. It shows fast cell membrane targeting ability and long retention up to 90 min. In brief, this work has not only developed a tracker with good cell membrane targetability but also provided a new strategy for improving the targeting stability of cell membranes.</p></div>","PeriodicalId":9966,"journal":{"name":"Chinese Journal of Chemical Engineering","volume":"72 ","pages":"Pages 220-225"},"PeriodicalIF":3.7,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141951688","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
Three-dimensionally oriented organization of hexagonal MIL-96 microplates toward superior film microstructure 六边形 MIL-96 微板的三维定向组织,实现卓越的薄膜微观结构
IF 3.7 3区 工程技术
Chinese Journal of Chemical Engineering Pub Date : 2024-08-01 DOI: 10.1016/j.cjche.2024.06.004
Sixing Chen , Xinmiao Jin , Yuyang Wu , Taotao Ji , Fei Wang , Yi Liu
{"title":"Three-dimensionally oriented organization of hexagonal MIL-96 microplates toward superior film microstructure","authors":"Sixing Chen ,&nbsp;Xinmiao Jin ,&nbsp;Yuyang Wu ,&nbsp;Taotao Ji ,&nbsp;Fei Wang ,&nbsp;Yi Liu","doi":"10.1016/j.cjche.2024.06.004","DOIUrl":"10.1016/j.cjche.2024.06.004","url":null,"abstract":"<div><p>Preferential orientation control of metal–organic framework (MOF) films is advantageous for maximizing pore uniformity and minimizing grain-boundary defects. Nonetheless, the preparation of MOF films with both in-plane and out-of-plane orientations remains a grand challenge. In this study, we reported the preparation of three-dimensionally oriented MIL-96 layers through combining morphology control of MIL-96 seeds with addition of polyvinylpyrrolidone surfactants and arachidonic acids. The three-dimensionally oriented MIL-96 film was readily obtained through in-plane epitaxial growth. It is anticipated that the aforementioned protocol can be effective for obtaining diverse MOF films with a three-dimensionally oriented organization.</p></div>","PeriodicalId":9966,"journal":{"name":"Chinese Journal of Chemical Engineering","volume":"72 ","pages":"Pages 69-73"},"PeriodicalIF":3.7,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141951709","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
Palladium-catalyzed dicarbonylation of 1,3-butadiene with bidentate phosphine ligands: A density functional theory study 钯催化双齿膦配体对 1,3-丁二烯的二羰基化反应:密度泛函理论研究
IF 3.7 3区 工程技术
Chinese Journal of Chemical Engineering Pub Date : 2024-07-30 DOI: 10.1016/j.cjche.2024.06.019
Zhongxian Yu, Jianhua Song, Dianhua Liu
{"title":"Palladium-catalyzed dicarbonylation of 1,3-butadiene with bidentate phosphine ligands: A density functional theory study","authors":"Zhongxian Yu,&nbsp;Jianhua Song,&nbsp;Dianhua Liu","doi":"10.1016/j.cjche.2024.06.019","DOIUrl":"10.1016/j.cjche.2024.06.019","url":null,"abstract":"<div><p>DFT calculations have been performed to discover the mechanism for the synthesis of dimethyl adipate (DMA) by 1,3-butadiene (BD) dicarbonylation catalyzed by a complex consisting of palladium and a bidentate diphosphine ligand. The computational results indicate that BD dicarbonylation involves two catalytic stages with the same reaction mechanism including terminal alkenyl insertion, CO migratory insertion, and methanolysis. Four different reaction routes have been explored, the pathway yielding linear DMA has the lowest alkenyl C–H insertion barrier with an overall barrier of 13.4 kcal·mol<sup>–1</sup> (1 kcal·mol<sup>–1</sup> = 4.184 kJ·mol<sup>–1</sup>). The regioselectivity of the BD dicarbonylation depends mainly on the barrier of the alkenyl insertion into the palladium-hydrogen complex site. The computations well reproduced the experimentally observed linear selectivity.</p></div>","PeriodicalId":9966,"journal":{"name":"Chinese Journal of Chemical Engineering","volume":"74 ","pages":"Pages 92-99"},"PeriodicalIF":3.7,"publicationDate":"2024-07-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142172300","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
RSscore: Reaction superiority learned from reaction mapping hypergraph RSscore:从反应映射超图中了解到的反应优越性
IF 3.7 3区 工程技术
Chinese Journal of Chemical Engineering Pub Date : 2024-07-29 DOI: 10.1016/j.cjche.2024.06.017
Chenyang Xu , Lijuan Guo , Kang Zhou , Hai Yu , Chaoliang Wei , Fengqi Fan , Lei Zhang
{"title":"RSscore: Reaction superiority learned from reaction mapping hypergraph","authors":"Chenyang Xu ,&nbsp;Lijuan Guo ,&nbsp;Kang Zhou ,&nbsp;Hai Yu ,&nbsp;Chaoliang Wei ,&nbsp;Fengqi Fan ,&nbsp;Lei Zhang","doi":"10.1016/j.cjche.2024.06.017","DOIUrl":"10.1016/j.cjche.2024.06.017","url":null,"abstract":"<div><p>The selection of chemical reactions is directly related to the quality of synthesis pathways, so a reasonable reaction evaluation metric plays a crucial role in the design and planning of synthesis pathways. Since reaction conditions also need to be considered in synthesis pathway design, a reaction metric that combines reaction time, temperature, and yield is required for chemical reactions of different reaction agents. In this study, a chemical reaction graph descriptor which includes the atom-atom mapping relationship is proposed to effectively describe reactions. Then, through pre-training using graph contrastive learning and fine-tuning through supervised learning, we establish a model for generating the probability of reaction superiority (RSscore). Finally, to validate the effectiveness of the current evaluation index, RSscore is applied in two applications, namely reaction evaluation and synthesis routes analysis, which proves that the RSscore provides an important agents-considered evaluation criterion for Computer-Aided Synthesis Planning (CASP).</p></div>","PeriodicalId":9966,"journal":{"name":"Chinese Journal of Chemical Engineering","volume":"74 ","pages":"Pages 203-215"},"PeriodicalIF":3.7,"publicationDate":"2024-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142271066","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
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