Canadian Journal of Chemical Engineering最新文献

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Functionalization of cellulose pentamine as a promising nano-amorphous sorbent for Zr(IV) and Hf(IV) ions recovery 纤维素五胺的功能化作为一种有前途的纳米非晶吸附剂用于Zr(IV)和Hf(IV)离子的回收
IF 1.6 4区 工程技术
Canadian Journal of Chemical Engineering Pub Date : 2024-10-17 DOI: 10.1002/cjce.25522
Amal E. Mubark, Nagwa I. Falila, Basma T. Mohamed, Hend M. Salem
{"title":"Functionalization of cellulose pentamine as a promising nano-amorphous sorbent for Zr(IV) and Hf(IV) ions recovery","authors":"Amal E. Mubark,&nbsp;Nagwa I. Falila,&nbsp;Basma T. Mohamed,&nbsp;Hend M. Salem","doi":"10.1002/cjce.25522","DOIUrl":"https://doi.org/10.1002/cjce.25522","url":null,"abstract":"<p>Due to the rising worldwide need for commercial zirconium and hafnium metals, various research studies have been conducted to investigate their extraction from ores and recovery from other waste products. By chorinating cellulose and then aminating it with tetraethylene pentamine, a cellulose-tetraethylene pentamine (Cell-TEPA) nanosorbent was synthesized, which resulted in active groups responsible for binding processes with the appropriate metal ions using a straightforward approach. The composition, chemical characteristics, and physical attributes of the Cell-TEPA nanosorbent were comprehensively examined using a range of equipment, such as X-ray diffraction (XRD), scanning electron microscope–energy dispersive X-ray analysis (SEM–EDX), Fourier-transform infrared spectroscopy (FT-IR), Brunauer–Emmett–Teller (BET), and thermal gravimetric analysis (TGA). When bound to the Cell-TEPA nanosorbent, Zr(IV) and Hf(IV) exhibited the highest absorption capacities of 70.4 and 38.2 mg/g, respectively. The most favourable sorption conditions were achieved with a feed solution pH of 1.5, a stirring period of 45 min, a metal ion concentration of 100 mg/L, and room temperature (25 ± 2°C). The adsorption data were consistent with both the Langmuir isothermal model and the pseudo-2nd-order reaction model. The Cell-TEPA nanosorbent effectively extracted zirconium and hafnium ions from leach liquors derived from Wadi Rahba ore sample and Abu Khashaba concentrate sample, demonstrating their potential for future applications.</p>","PeriodicalId":9400,"journal":{"name":"Canadian Journal of Chemical Engineering","volume":"103 6","pages":"2813-2825"},"PeriodicalIF":1.6,"publicationDate":"2024-10-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143919851","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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 comprehensive review of cyclone separator technology 旋风分离器技术综述
IF 1.6 4区 工程技术
Canadian Journal of Chemical Engineering Pub Date : 2024-10-17 DOI: 10.1002/cjce.25526
Ece Aylı, Eyup Kocak
{"title":"A comprehensive review of cyclone separator technology","authors":"Ece Aylı,&nbsp;Eyup Kocak","doi":"10.1002/cjce.25526","DOIUrl":"https://doi.org/10.1002/cjce.25526","url":null,"abstract":"<p>This review article examines the working principles, optimal dimensions, effects of key parameters, and the results of experimental/numerical studies on cyclone separators. Investigations have been conducted on the effects of parameters such as vortex finder diameter, conical part diameter, cyclone separator diameter, cylinder height, inlet height, inlet width, vortex finder length, and cyclone total length on efficiency, performance, and pressure drop. Furthermore, the article explores current modifications and efforts to improve efficiency. These modifications include adding water nozzles, inserting ribs, employing double-stage cyclones, incorporating additional inlets, using finned cylinder bodies, adding extra top inlets, introducing liquid jets, employing helical roof inlets, adding laminarizers, incorporating internal spiral vanes, and employing slotted vortex finders. While serving as a guide to optimize the design and performance of cyclone separators, this article emphasizes new and innovative approaches to enhance their industrial applicability. By compiling studies conducted from conceptual birth to the present, the aim of this article is to serve as a guidebook.</p>","PeriodicalId":9400,"journal":{"name":"Canadian Journal of Chemical Engineering","volume":"103 6","pages":"2751-2789"},"PeriodicalIF":1.6,"publicationDate":"2024-10-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143919852","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Microfluidic solvent extraction of phenol from wastewater containing phenolic compounds in a circle capillary microreactor 微流控溶剂萃取含酚废水的循环毛细管微反应器
IF 1.6 4区 工程技术
Canadian Journal of Chemical Engineering Pub Date : 2024-10-17 DOI: 10.1002/cjce.25523
Yabing Qi, Jinlian Zeng, Kangkang Wang
{"title":"Microfluidic solvent extraction of phenol from wastewater containing phenolic compounds in a circle capillary microreactor","authors":"Yabing Qi,&nbsp;Jinlian Zeng,&nbsp;Kangkang Wang","doi":"10.1002/cjce.25523","DOIUrl":"https://doi.org/10.1002/cjce.25523","url":null,"abstract":"<p>The effects of micro-mixer pattern, volumetric flow ratio, capillary length, inner diameter of capillary, residence time, and phenol concentration on phenol microfluidic extraction were investigated. The results indicated that the extraction performances of phenol with Y-shape joint were higher than that with T-shape joint. The smaller inner diameter of capillary could improve extraction performances of phenol. The phenol concentration of the inlet in aqueous phase had slight influence on phenol microfluidic extraction. The inner diameter of capillary of 1.0 mm, volumetric flow ratio of 1:1, capillary length of 2 m, and residence time of 88.3 s were more suitable for extraction of phenol. The overall volumetric mass transfer coefficient of phenol reached 0.0036 s<sup>−1</sup> at residence time of 8.8 s. The extraction efficiency of phenol realized 99% at residence time of 23.6 s. The extraction of phenol from aqueous solution depended on intermolecular forces and hydrogen bonds between MIBK and phenol.</p>","PeriodicalId":9400,"journal":{"name":"Canadian Journal of Chemical Engineering","volume":"103 6","pages":"2826-2836"},"PeriodicalIF":1.6,"publicationDate":"2024-10-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143919853","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Effects of pressure depletion rate, solvent, and surfactant on non-equilibrium reactions in foamy oil 压力耗尽率、溶剂和表面活性剂对泡沫油非平衡反应的影响
IF 1.6 4区 工程技术
Canadian Journal of Chemical Engineering Pub Date : 2024-10-09 DOI: 10.1002/cjce.25519
Morteza Sabeti, Farshid Torabi, Ali Cheperli
{"title":"Effects of pressure depletion rate, solvent, and surfactant on non-equilibrium reactions in foamy oil","authors":"Morteza Sabeti,&nbsp;Farshid Torabi,&nbsp;Ali Cheperli","doi":"10.1002/cjce.25519","DOIUrl":"https://doi.org/10.1002/cjce.25519","url":null,"abstract":"<p>This research employed a visual method to explore the behaviour of foamy oil in heavy oil systems. A Hele-Shaw cell was designed for observing the volumetric expansion of foamy oil as the system pressure decreased. This approach facilitated an examination of foamy oil's interface evolution under pressure depletion and an analysis of bubble sizes and their distribution. Using Minitab, 15 experiments were strategized, aimed at observing the distribution of bubbles and their stability during the foamy oil process. The investigation also extended to studying the influence of surfactants, solvent type, and pressure reduction rate on foamy oil. The findings suggest that a high concentration of surfactant, a high percentage of CO<sub>2</sub> solvent, and a rapid pressure drop rate all contributed to the generation of microbubbles and enhanced volumetric expansion and stability of foamy oil. However, in light of the conducted energy analysis, a lower rate of pressure reduction is recommended. Finally, the conditions of the 15 experiments were applied to the CMG to derive two non-equilibrium reactions for bubble generation and collapsing. The reaction rates are such that they relate bubble generation to the pressure reduction rate of the process and bubble resistance to collapsing to the surfactant concentration of the foamy oil.</p>","PeriodicalId":9400,"journal":{"name":"Canadian Journal of Chemical Engineering","volume":"103 6","pages":"2688-2707"},"PeriodicalIF":1.6,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cjce.25519","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143919922","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Optimization and modelling of bioethanol production by the fermentation of CCN-51 cocoa mucilage using the sequential simplex method and the modified Gompertz model 利用顺序单纯形法和改进的贡培兹模型对 CCN-51 可可粘液发酵生产生物乙醇进行优化和建模
IF 1.6 4区 工程技术
Canadian Journal of Chemical Engineering Pub Date : 2024-10-09 DOI: 10.1002/cjce.25504
Jorge Delgado, Andrea Serpa, Juan F. Moreno, Tamara Bernal, Fausto Posso, Oscar Tenesaca
{"title":"Optimization and modelling of bioethanol production by the fermentation of CCN-51 cocoa mucilage using the sequential simplex method and the modified Gompertz model","authors":"Jorge Delgado,&nbsp;Andrea Serpa,&nbsp;Juan F. Moreno,&nbsp;Tamara Bernal,&nbsp;Fausto Posso,&nbsp;Oscar Tenesaca","doi":"10.1002/cjce.25504","DOIUrl":"https://doi.org/10.1002/cjce.25504","url":null,"abstract":"<p>This work deals with the optimization of bioethanol production through a fermentation process of CCN-51 cocoa mucilage, based on increased concentrations of the <i>Saccharomyces cerevisiae</i> yeast. Cocoa mucilage, considered biomass waste, was selected for its high productivity and the large volumes generated in the cocoa industrial chain in Ecuador. The optimization of the fermentation process was performed using the <i>sequential simplex</i> method with two variables, and the results were experimentally confirmed by quantifying bioethanol through the microdiffusion method. The best operational conditions corresponded to a temperature of 35°C and a pH of 4. Regarding the concentration of yeast, it was found that the optimal value was 8 g/L, since lower concentrations led to low productivities, while higher concentrations resulted in inadequate functioning of the bioreactor. The best results reached a productivity of 1.35 ± 0.04 g/L · h and a maximum bioethanol concentration of 28.3 ± 0.8 g/L for a processing time of 21 h. The production of bioethanol was modelled using the <i>modified Gompertz</i> equation and simulated in MATLAB®, yielding a bioethanol production rate of 2.42 g/L · h with a correlation coefficient (<i>R</i><sup>2</sup>) of 0.95. These results contribute to the knowledge of bioethanol production using cocoa mucilage and seek to add a positive value to this residue, whose management and final disposition have both undesirable environmental and economic effects.</p>","PeriodicalId":9400,"journal":{"name":"Canadian Journal of Chemical Engineering","volume":"103 5","pages":"2079-2087"},"PeriodicalIF":1.6,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143835791","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Chemical enhanced oil recovery from shale-rich tight carbonate reservoirs using 2-butoxyethanol as a mutual solvent and diluted seawater 使用 2-丁氧基乙醇作为互溶溶剂和稀释海水,从富含页岩的致密碳酸盐岩储层中化学提高石油采收率
IF 1.6 4区 工程技术
Canadian Journal of Chemical Engineering Pub Date : 2024-10-09 DOI: 10.1002/cjce.25508
Iman Nowrouzi, Amir H. Mohammadi, Abbas Khaksar Manshad
{"title":"Chemical enhanced oil recovery from shale-rich tight carbonate reservoirs using 2-butoxyethanol as a mutual solvent and diluted seawater","authors":"Iman Nowrouzi,&nbsp;Amir H. Mohammadi,&nbsp;Abbas Khaksar Manshad","doi":"10.1002/cjce.25508","DOIUrl":"https://doi.org/10.1002/cjce.25508","url":null,"abstract":"<p>Oil production from tight reservoirs due to their very low permeability and high capillary pressure requires complex operations and materials, so that hydraulic fracturing in these reservoirs is recommended before any chemical injection. This operation turns the reservoir into a fractured one that can produce more oil by activating the imbibition mechanism. The interfacial tension (IFT) of oil and water and reservoir rock wettability as key parameters of overproduction from this type of reservoir can affect this mechanism. In this study, the potential of 2-butoxyethanol as a mutual solvent for enhanced oil recovery (EOR) was investigated with a focus on the oil production under imbibition in this type of reservoir through performing experiments and calculations of IFT, oil swelling, contact angle, and oil production. The analysis of the results shows that the mechanisms of IFT reduction, wettability alteration, and oil swelling, which all directly affect the oil production under imbibition, reached the desired values using 2-butoxyethanol in the appropriate concentration along with the dilution of seawater. The lowest values for interfacial tension and contact angle at 0.03 M concentration of the solvent and 5000 ppm salinity at 90°C temperature were 1.315 mN/m and 71.57°, respectively. These values are much lower compared to the values obtained by similar additives, while solvents, unlike 2-butoxyethanol, are effective in much higher volume ratios. The oil swelling increased by about 14% using 2-butoxyethanol due to its mass transfer between water and oil phases through the interface. Finally, the oil recovery factors of 42% and 59% were achieved under one- and multi-dimensional spontaneous imbibition (ODSI and MDSI), respectively.</p>","PeriodicalId":9400,"journal":{"name":"Canadian Journal of Chemical Engineering","volume":"103 5","pages":"2119-2135"},"PeriodicalIF":1.6,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cjce.25508","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143835792","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Application of MgO based-nanofluid for controlling the growth of asphaltene flocs under static and micromodel dynamic conditions MgO基纳米流体在静态和微模型动态条件下控制沥青质絮凝体生长的应用
IF 1.6 4区 工程技术
Canadian Journal of Chemical Engineering Pub Date : 2024-10-09 DOI: 10.1002/cjce.25521
Pourya A. M. Z. Najjar, Behruz Mirzayi, Saber Mohammadi, Alimohammad Hemmat, Fatemeh Mahmoudi Alemi, Omid Ghanbarpour
{"title":"Application of MgO based-nanofluid for controlling the growth of asphaltene flocs under static and micromodel dynamic conditions","authors":"Pourya A. M. Z. Najjar,&nbsp;Behruz Mirzayi,&nbsp;Saber Mohammadi,&nbsp;Alimohammad Hemmat,&nbsp;Fatemeh Mahmoudi Alemi,&nbsp;Omid Ghanbarpour","doi":"10.1002/cjce.25521","DOIUrl":"https://doi.org/10.1002/cjce.25521","url":null,"abstract":"<p>In this study, the impact of magnesium oxide (MgO) nanoparticles on the control of asphaltene aggregates growth was examined. The investigation began with static testing, followed by dynamic testing, where nanofluid was injected into a constructed glass micromodel simulating a porous medium. The results obtained from light microscopy and asphaltene dispersant tests demonstrated that the MgO nanoparticles with an average diameter of 50 nm postpone the asphaltene onset point (AOP) and delay the growth of asphaltene aggregates in crude oil. Also, the results obtained from these experiments illustrated the performance of synthesized nanoparticles in various concentrations on inhibition of asphaltene deposit in the crude oil medium, in the order of 750 &gt; 1500 &gt; 100 &gt; 1000 &gt; 500 ppm. The results from both microscopy and ADT experiments strongly validate the effectiveness of MgO nanoparticles across varying concentrations, highlighting the optimal dosage of 750 ppm. Images of nanofluid flooding at the optimal concentration in the glass micromodel demonstrate effective nanoparticle inhibition and enhanced oil recovery from the porous medium. These findings corroborate the results obtained from ADT and microscopy tests. The results of FT-IR analysis show the adsorption of asphaltene particles on the surfaces of MgO nanoparticles in wavelengths of 2900–3000 cm<sup>−1</sup>. Moreover, dynamic light scattering (DLS) analysis results indicated that the average diameter of suspended particles was 3580 nm before adsorption and 6230 nm after adsorption, indicating the controlled adsorption of asphaltene onto the surface of MgO nanoparticles. The findings from this study can be applied to manage asphaltene formation across all stages of oil processing and production.</p>","PeriodicalId":9400,"journal":{"name":"Canadian Journal of Chemical Engineering","volume":"103 6","pages":"2603-2623"},"PeriodicalIF":1.6,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143919923","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
The combustion mechanism of aluminium in the steam/carbon dioxide mixed atmosphere 铝在蒸汽/二氧化碳混合气氛中的燃烧机理
IF 1.6 4区 工程技术
Canadian Journal of Chemical Engineering Pub Date : 2024-10-09 DOI: 10.1002/cjce.25520
Xiaoyan Qian, Yanwu Ji, Jiquan Wang, Baozhong Zhu, Minggao Xu, Yunlan Sun
{"title":"The combustion mechanism of aluminium in the steam/carbon dioxide mixed atmosphere","authors":"Xiaoyan Qian,&nbsp;Yanwu Ji,&nbsp;Jiquan Wang,&nbsp;Baozhong Zhu,&nbsp;Minggao Xu,&nbsp;Yunlan Sun","doi":"10.1002/cjce.25520","DOIUrl":"https://doi.org/10.1002/cjce.25520","url":null,"abstract":"<p>The ignition and combustion characteristics of aluminium (Al) in the steam/carbon dioxide (H<sub>2</sub>O/CO<sub>2</sub>) mixed atmosphere were calculated by using a close homogeneous catch reactor and premixed laminar flame-speed of CHEMKIN-PRO. The effects of initial reaction temperature and H<sub>2</sub>O/CO<sub>2</sub> ratios on the system temperature, products, and ignition delay time were explored. The main reaction paths were analyzed by the temperature sensitivity. Al (l) entered the system with a pronounced phase transition and only one heating stage, but there are two heating stages in the Al (g) system. The reaction of Al in the H<sub>2</sub>O/CO<sub>2</sub> mixed atmosphere has a positive effect on the ignition delay time of the system. The high contents of CO<sub>2</sub> in the H<sub>2</sub>O/CO<sub>2</sub> mixed atmosphere can increase the maximum temperature of system and decrease the ignition delay time. Temperature sensitivity analysis shows that AlO, Al<sub>2</sub>O, and AlOH are important intermediate products, and Al<sub>2</sub>O<sub>2</sub> is the main substance that produces Al<sub>2</sub>O<sub>3</sub>. The dominant reaction path is Al → AlOH→AlO → Al<sub>2</sub>O → Al<sub>2</sub>O<sub>2</sub> → Al<sub>2</sub>O<sub>3</sub>. In addition, when the initial temperature was 2300 K, the laminar flame velocity was calculated to reach 35.6 m/s.</p>","PeriodicalId":9400,"journal":{"name":"Canadian Journal of Chemical Engineering","volume":"103 5","pages":"2136-2147"},"PeriodicalIF":1.6,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143835790","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Issue Highlights 发行亮点
IF 1.6 4区 工程技术
Canadian Journal of Chemical Engineering Pub Date : 2024-10-06 DOI: 10.1002/cjce.25001
{"title":"Issue Highlights","authors":"","doi":"10.1002/cjce.25001","DOIUrl":"https://doi.org/10.1002/cjce.25001","url":null,"abstract":"","PeriodicalId":9400,"journal":{"name":"Canadian Journal of Chemical Engineering","volume":"102 11","pages":"3675"},"PeriodicalIF":1.6,"publicationDate":"2024-10-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142429487","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
ML-driven models for predicting CO2 uptake in metal–organic frameworks (MOFs) 预测金属-有机框架(mof)中二氧化碳吸收的ml驱动模型
IF 1.6 4区 工程技术
Canadian Journal of Chemical Engineering Pub Date : 2024-10-02 DOI: 10.1002/cjce.25509
Sofiene Achour, Zied Hosni
{"title":"ML-driven models for predicting CO2 uptake in metal–organic frameworks (MOFs)","authors":"Sofiene Achour,&nbsp;Zied Hosni","doi":"10.1002/cjce.25509","DOIUrl":"https://doi.org/10.1002/cjce.25509","url":null,"abstract":"<p>This study advances the discourse on the application of machine learning (ML) algorithms for the predictive analysis of CO<sub>2</sub> uptake in metal–organic frameworks (MOFs), with a nuanced focus on the CATBoost model's capability to navigate the complexities inherent in MOFs' heterogeneous landscape. Building upon and extending the comparative analysis, our investigation underscores the CATBoost model's remarkable prediction robustness, characterized by a significant reduction in root mean square error (RMSE) and an enhanced R-squared (R<sup>2</sup>) value, thereby affirming its superior accuracy and reliability in forecasting CO<sub>2</sub> adsorption. A pivotal aspect of our research is the integration of SHapley Additive exPlanations (SHAP) values for a detailed assessment of feature importance, which not only corroborated ‘pressure’ and ‘surface area’ as pivotal determinants of CO<sub>2</sub> uptake but also illuminated the model's advanced analytical capabilities in handling categorical features and mitigating overfitting, even within a dataset marked by intricate and non-linear patterns. Our quantitative and conceptual analysis, showcasing up to a 15% improvement in RMSE over previous models, reveals the CATBoost model's unparalleled efficiency in discerning the multifaceted interplay of factors influencing CO<sub>2</sub> adsorption. This is crucial for the strategic engineering of MOFs with optimized properties. Beyond ‘pressure’ and ‘surface area’, our SHAP analysis highlighted other descriptors with substantial values, elucidating their contributions to CO<sub>2</sub> uptake and providing invaluable insights for the MOF design process.</p>","PeriodicalId":9400,"journal":{"name":"Canadian Journal of Chemical Engineering","volume":"103 5","pages":"2161-2173"},"PeriodicalIF":1.6,"publicationDate":"2024-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cjce.25509","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143835824","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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