Chemical Engineering Science最新文献

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High-flux blend PVDF membrane with enhanced resistance to organic solvents and high-temperature for efficient wastewater treatment 高通量混合PVDF膜增强抵抗有机溶剂和高温高效废水处理
IF 4.1 2区 工程技术
Chemical Engineering Science Pub Date : 2025-04-30 DOI: 10.1016/j.ces.2025.121725
Zeren Kang , Wei Wang , Jinhai Xu , Xiaoji Zhou , Shusu Shen , Renbi Bai
{"title":"High-flux blend PVDF membrane with enhanced resistance to organic solvents and high-temperature for efficient wastewater treatment","authors":"Zeren Kang ,&nbsp;Wei Wang ,&nbsp;Jinhai Xu ,&nbsp;Xiaoji Zhou ,&nbsp;Shusu Shen ,&nbsp;Renbi Bai","doi":"10.1016/j.ces.2025.121725","DOIUrl":"10.1016/j.ces.2025.121725","url":null,"abstract":"<div><div>The poor thermal stability of polyvinylidene fluoride (PVDF) membranes and their tendency to swell in organic solvents limit their widespread application in the field of membrane technology. In this study, the fluorinated polyimide (FPI), P(6FDA-BAPOFP), was investigated for the first time as a modifier for the PVDF membrane to enhance its stability at high temperatures and in organic solvents. By leveraging the inherent affinity between the C-F bond in FPI and PVDF, the compatibility of the physical blending has been significantly improved. The optimal addition of 2.5 % FPI led to a 2.0-fold increase in flux while preserving rejection. The introduction of FPI into the membrane effectively delayed the thermal weight loss, demonstrating stable performance in 90 °C water. In particular, after an operational period of up to 12 days, the modified membrane exhibited &gt; 80 % Congo Red rejection and relative stable permeance (85 L·m<sup>−2</sup>·h<sup>−1</sup>·bar<sup>−1</sup>). This high-flux polymer membrane contributes to energy conservation and emissions reduction in industrial production.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"313 ","pages":"Article 121725"},"PeriodicalIF":4.1,"publicationDate":"2025-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143889478","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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 effect of coalescence angle on bubble departure: Insights from dynamic observations and simulations 聚并角对气泡偏离的影响:来自动态观察和模拟的见解
IF 4.1 2区 工程技术
Chemical Engineering Science Pub Date : 2025-04-30 DOI: 10.1016/j.ces.2025.121765
Yali Wang , Qinshan Liu , Wenjin Xu , Xiahui Gui , Yaowen Xing
{"title":"The effect of coalescence angle on bubble departure: Insights from dynamic observations and simulations","authors":"Yali Wang ,&nbsp;Qinshan Liu ,&nbsp;Wenjin Xu ,&nbsp;Xiahui Gui ,&nbsp;Yaowen Xing","doi":"10.1016/j.ces.2025.121765","DOIUrl":"10.1016/j.ces.2025.121765","url":null,"abstract":"<div><div>This study uses a self-developed 3D coalescence-induced bubble departure visualization system and numerical simulations to explore the regulatory mechanism of coalescence angle (ω) on bubble detachment. Results show that as ω decreases (90°→20°), the three-phase contact line transitions from “bidirectional synchronous contraction − asynchronous contraction − unilateral diffusion”, enhancing contact angle hysteresis and shifting bubble motion from vertical detachment to horizontal sliding. When the surface contact angle exceeds 60°, bubble detachment is fully suppressed, and ω loses its effect. Phase diagram analysis reveals that surface hydrophobicity and coalescence angle control detachment through competing adhesion forces and flow field momentum. Large ω (≥70°) generates vertical momentum (Re = 120, We = 0.27) to drive detachment, while small ω (≤45°) causes horizontal oscillations (Re = 70, We = 0.11) and energy dissipation. A critical criterion based on the balance model of surface energy and viscous resistance work quantifies the energy thresholds for bubble detachment under different operating conditions, offering insights for optimizing industrial bubble dynamics.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"313 ","pages":"Article 121765"},"PeriodicalIF":4.1,"publicationDate":"2025-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143889479","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Asphaltene-asphaltene cohesion on roughened surfaces 沥青质-沥青质在粗糙表面的粘聚性
IF 4.1 2区 工程技术
Chemical Engineering Science Pub Date : 2025-04-30 DOI: 10.1016/j.ces.2025.121757
Sakineh Hadizadeh , Amir Hossein Nikoo , M. Reza Malayeri
{"title":"Asphaltene-asphaltene cohesion on roughened surfaces","authors":"Sakineh Hadizadeh ,&nbsp;Amir Hossein Nikoo ,&nbsp;M. Reza Malayeri","doi":"10.1016/j.ces.2025.121757","DOIUrl":"10.1016/j.ces.2025.121757","url":null,"abstract":"<div><div>Challenges of asphaltene deposition continue to profoundly compromise oil production. Partial tool-based cleaning of well columns may leave behind a roughened asphaltene-deposited layer, which, in turn, affects the subsequent asphaltene deposit layers due to enhanced asphaltene spreading. This study determines the cohesive energies between asphaltene particles and asphaltene layers to examine the effect of surface roughness on asphaltene deposition. For doing so, three asphaltene-coated surfaces were prepared: two from asphaltene particles extracted from crude oils of Z-55 and R-95 wells while the third one was from a deposit sample taken from well Z-55. The first two were characterized at smooth and roughened states using a surface energy approach. Key findings reveal that the cohesion of asphaltene on the Z-55-coated surface increased approximately 33-fold with increased surface roughness. On the contrary, the cohesion of asphaltene on the R-95-coated surface decreased by about 192 % with increased surface roughness. Such contradictions can be attributed to differences in the molecular properties of the extracted asphaltenes. The R-95 asphaltene exhibited higher aromaticity (53.9 % vs. 37.5 %) and aromatic hydrogen content (13 % vs. 9 %) compared to Z-55, despite having a lower asphaltene content (3.24 wt% vs. 5.6 wt%). The profoundly greater molecular weight of R-95 (1205.76 g/mol) compared to Z-55 (505.73 g/mol) suggests that R-95 molecules were larger and more complex. This likely leads to less efficient packing on rough surfaces, which explains the observed reduction in deposition propensity. Consequently, the impact of roughness and crude oil properties on asphaltene deposition can be considered as highly interconnected.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"313 ","pages":"Article 121757"},"PeriodicalIF":4.1,"publicationDate":"2025-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143889477","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Double-rebound behavior following immiscible droplet impact into a deep liquid pool 非混相液滴撞击深液池后的双回弹行为
IF 4.1 2区 工程技术
Chemical Engineering Science Pub Date : 2025-04-30 DOI: 10.1016/j.ces.2025.121763
Christian Mulbah , Can Kang , Haibao Yu , Mingzhe Guo , Luyang Yang
{"title":"Double-rebound behavior following immiscible droplet impact into a deep liquid pool","authors":"Christian Mulbah ,&nbsp;Can Kang ,&nbsp;Haibao Yu ,&nbsp;Mingzhe Guo ,&nbsp;Luyang Yang","doi":"10.1016/j.ces.2025.121763","DOIUrl":"10.1016/j.ces.2025.121763","url":null,"abstract":"<div><div>In the present study, we experimentally studied the double-rebound jet phenomenon, observed when a water droplet impacts an immiscible liquid (silicone oil, viscosity ≤ 20 cSt). Upon impact, a U-shaped cavity forms beneath the liquid surface, initiating the generation of two distinct jets. The cavity retracts to form a clotted Worthington jet, which is thick, slow-moving, and inhibited by the surrounding liquid, causing it to decelerate back into the pool. This process initiates the formation of a secondary V-shaped cavity, which collapses under capillary and inertial forces, creating a singularity at the base and driving the formation of the double-rebound jet. Unlike the singular jet, which forms from a single collapse, the double-rebound jet emerges sequentially after the Worthington jet, achieving speeds an order of magnitude greater than those of the initial droplet detachment and clotted jet evolution. Through a nondimensional analysis, the parameters influencing the double-rebound jet phenomenon and transitions from capillary-driven to inertia-dominated regimes were elucidated. A higher Froude number deepens the cavity and amplifies rebound jet dynamics, while high Capillary numbers emphasize viscous resistance that inhibits double-rebound jet formation. Surface tension stabilizes the gas–liquid interface, while dimensionless parameters govern double-rebound jet dynamics.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"313 ","pages":"Article 121763"},"PeriodicalIF":4.1,"publicationDate":"2025-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143893181","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Construction and properties of UiO-66-based bulk high-efficiency boron adsorbents uio -66基块状高效硼吸附剂的结构与性能
IF 4.1 2区 工程技术
Chemical Engineering Science Pub Date : 2025-04-30 DOI: 10.1016/j.ces.2025.121720
Yubo Li , Ting Wang , Xuan Liu , Lulu Luo , Murong Wang , Weidong Zhang , Dahuan Liu
{"title":"Construction and properties of UiO-66-based bulk high-efficiency boron adsorbents","authors":"Yubo Li ,&nbsp;Ting Wang ,&nbsp;Xuan Liu ,&nbsp;Lulu Luo ,&nbsp;Murong Wang ,&nbsp;Weidong Zhang ,&nbsp;Dahuan Liu","doi":"10.1016/j.ces.2025.121720","DOIUrl":"10.1016/j.ces.2025.121720","url":null,"abstract":"<div><div>Recent research efforts have increasingly focused on the synthesis of high-efficiency boron adsorbents, particularly bulk MOFs-based materials rather than powders adsorbents. Herien, a novel GO/UiO-66 aerogel bulk adsorbent was successfully prepared using a facile solvothermal method combined with ascorbic acid thermal reduction. This adsorbent demonstrates effective boron removal from aqueous solutions at 0.08 M boron solution and addresses the challenge of recovering MOFs powders. Consequently, at an initial pH of 10, the adsorption capacity of the GO/UiO-66–4 aerogel reached as high as 81.7 mg/g, and adsorption equilibrium was achieved within 120 min. The pseudo-second-order model effectively described the adsorption kinetics with a correlation coefficient (R<sup>2</sup>) of 0.9997, suggesting that the adsorption process was chemisorption-dominated. Furthermore, both the Henry and Freundlich models accurately depicted the adsorption isotherm, indicating that the boron adsorption by UiO-66 was a spontaneous endothermic reaction. In addition, the critical limiting factors influencing the adsorption capacity of the adsorbent were investigated. The findings indicated that the active sites on the UiO-66 surface were the predominant factor determining its adsorption capacity. Importantly, this work offers significant insights into the development of bulk MOFs-based adsorbents, as the adsorbent exhibits high boron selectivity and maintains stability over 10 cycles.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"313 ","pages":"Article 121720"},"PeriodicalIF":4.1,"publicationDate":"2025-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143889480","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Study on the removal efficiency of hydrate blockage by injection ethylene glycol in vertical pipeline 垂直管道注入乙二醇对水合物堵塞的去除效果研究
IF 4.1 2区 工程技术
Chemical Engineering Science Pub Date : 2025-04-30 DOI: 10.1016/j.ces.2025.121770
Zhen-Bin Xu, Xiao-Hui Wang, Yi-Wei Wu, Yu-Hao Bu, Yu-Zhou Chen, Ling-Ban Wang, Hong-Shuai Wang, Chang-Yu Sun, Guang-Jin Chen
{"title":"Study on the removal efficiency of hydrate blockage by injection ethylene glycol in vertical pipeline","authors":"Zhen-Bin Xu,&nbsp;Xiao-Hui Wang,&nbsp;Yi-Wei Wu,&nbsp;Yu-Hao Bu,&nbsp;Yu-Zhou Chen,&nbsp;Ling-Ban Wang,&nbsp;Hong-Shuai Wang,&nbsp;Chang-Yu Sun,&nbsp;Guang-Jin Chen","doi":"10.1016/j.ces.2025.121770","DOIUrl":"10.1016/j.ces.2025.121770","url":null,"abstract":"<div><div>Hydrate blockages threaten the safe transportation of deep-sea pipelines. Limited by flow loop scale, generating sufficient hydrate blockages for removal studies in lab is challenging. This study proposed a novel method to prepare solid hydrate blockages by separating hydrate crystals from residual gas–liquid mixtures via high-pressure filtration. The effects of ethylene glycol (EG) concentration, temperature, volume, and soak time on hydrate decomposition were systematically examined. Results show that increasing EG concentration from 5 wt% to 50 wt% enhances decomposition by 415 %, though EG efficiency declines at higher concentrations. Raising the temperature from 30 °C to 80 °C increases gas decomposition by 182 %, with peak thermal efficiency at 50 °C. Increasing injection volume from 50  mL to 170  mL boosts dissociation by 406 %. Injecting EG solution causes the decomposition of hydrate plugs, resulting in the increase of pressure in the pipeline, with a maximum increase of 1.31 MPa. Soak time correlates positively with EG concentration, but longer soak time reduce the average decomposition rate. These dissociation characteristics are crucial for the flow assurance of oil and natural gas.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"313 ","pages":"Article 121770"},"PeriodicalIF":4.1,"publicationDate":"2025-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143893117","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Corrigendum to “Control of PLA chemical structures by using GMA and DCP during reactive processing and its influence on PLA foamability” [Chem. Eng. Sci. 310 (2025) 121544] “用GMA和DCP控制PLA在反应过程中的化学结构及其对PLA发泡性能的影响”的勘误表[化学]。Eng。科学通报。310 (2025)121544]
IF 4.1 2区 工程技术
Chemical Engineering Science Pub Date : 2025-04-30 DOI: 10.1016/j.ces.2025.121721
Ana Beatriz Valim Suquisaqui , Lívia Maria Garcia Gonçalves , Laís Taguchi Possari , Eliada Andrade Silva , Benedito dos Santos Lima Neto , Rosario Elida Suman Bretas , Paulo de Tarso Vieira e Rosa , Sílvia Helena Prado Bettini
{"title":"Corrigendum to “Control of PLA chemical structures by using GMA and DCP during reactive processing and its influence on PLA foamability” [Chem. Eng. Sci. 310 (2025) 121544]","authors":"Ana Beatriz Valim Suquisaqui ,&nbsp;Lívia Maria Garcia Gonçalves ,&nbsp;Laís Taguchi Possari ,&nbsp;Eliada Andrade Silva ,&nbsp;Benedito dos Santos Lima Neto ,&nbsp;Rosario Elida Suman Bretas ,&nbsp;Paulo de Tarso Vieira e Rosa ,&nbsp;Sílvia Helena Prado Bettini","doi":"10.1016/j.ces.2025.121721","DOIUrl":"10.1016/j.ces.2025.121721","url":null,"abstract":"","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"313 ","pages":"Article 121721"},"PeriodicalIF":4.1,"publicationDate":"2025-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143886420","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Calcium hydroxyapatite nanoparticle-induced bio-electrocatalytic hydrogen production in a single-chambered carbon cloth-based cathodic microbial electrolysis cell 纳米羟基磷灰石钙在单室碳布阴极微生物电解池中诱导生物电催化制氢
IF 4.1 2区 工程技术
Chemical Engineering Science Pub Date : 2025-04-30 DOI: 10.1016/j.ces.2025.121752
Fabrice Ndayisenga , Bobo Wang , Chengyu Zhang , Longyu Wang , Guilin Du , Zhisheng Yu
{"title":"Calcium hydroxyapatite nanoparticle-induced bio-electrocatalytic hydrogen production in a single-chambered carbon cloth-based cathodic microbial electrolysis cell","authors":"Fabrice Ndayisenga ,&nbsp;Bobo Wang ,&nbsp;Chengyu Zhang ,&nbsp;Longyu Wang ,&nbsp;Guilin Du ,&nbsp;Zhisheng Yu","doi":"10.1016/j.ces.2025.121752","DOIUrl":"10.1016/j.ces.2025.121752","url":null,"abstract":"<div><div>An efficient catalyst is crucial for enhancing hydrogen (H<sub>2</sub>) production in microbial electrolysis cell (MEC). In this study, a hydroxyapatite (HA) nanoparticle was developed by coprecipitation and used as a novel catalyst to promote H<sub>2</sub>-producing bioelectrochemical reactions from wheat straw wastes in a single chambered carbon cloth-based cathodic microbial electrolysis cell. Results demonstrated that adding 200 mg/L HA in MEC achieved a maximum H<sub>2</sub> yield of 2.4 mmol/g-straw which is ∼1.9 times that of the MEC operated without hydroxyapatite nanoparticles. Moreover, the supply of 200 mg/L HA, promoted substrate utilization and extracellular polymer substance (EPS) formation, and the electrochemical characteristics analyses revealed a decrease both in charge transfer resistance and electrochemical noise measurements, indicating more efficient electron transfer processes. Furthermore, microbial community results showed that hydroxyapatite promoted the proliferation of the well-known potential H<sub>2</sub>-producers and electrogenic microbes in MEC-200HA anodic biofilm, including <em>bacillus</em> sp. (23.35 %), <em>clostridium</em> sp. (20.15 %), and members of <em>Ruminococcaseae</em> (11.29 %). These microbes syntrophically bio-oxidized straw biomass and facilitated charge transfer from substrates to electrodes, enhancing H<sub>2</sub> production. This research will pave ways for further optimization of nanoparticle-based catalysts in microbial electrochemical systems, contributing to the advancement of renewable energy technologies.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"313 ","pages":"Article 121752"},"PeriodicalIF":4.1,"publicationDate":"2025-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143889481","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Phosphorus-induced polymerization-depolymerization mechanism of high silica-alumina and high calcium-iron coal gasification slag network structure 磷诱导高硅铝高钙铁煤气化渣网络结构的聚合解聚机理
IF 4.1 2区 工程技术
Chemical Engineering Science Pub Date : 2025-04-30 DOI: 10.1016/j.ces.2025.121738
Chaoyue Zhao , Wei Zhao , Yuan Ma , Yonghui Bai , Yuchen Li , Xudong Song , Jiaofei Wang , Peng Lv , Qinghua Guo , Guangsuo Yu , Min Yao
{"title":"Phosphorus-induced polymerization-depolymerization mechanism of high silica-alumina and high calcium-iron coal gasification slag network structure","authors":"Chaoyue Zhao ,&nbsp;Wei Zhao ,&nbsp;Yuan Ma ,&nbsp;Yonghui Bai ,&nbsp;Yuchen Li ,&nbsp;Xudong Song ,&nbsp;Jiaofei Wang ,&nbsp;Peng Lv ,&nbsp;Qinghua Guo ,&nbsp;Guangsuo Yu ,&nbsp;Min Yao","doi":"10.1016/j.ces.2025.121738","DOIUrl":"10.1016/j.ces.2025.121738","url":null,"abstract":"<div><div>The flow behavior of slag during the co-gasification of phosphorus-containing wastes and coal is crucial for developing the co-treatment technology of phosphorus-containing wastes in the entrained flow gasification. In this work, high silica-alumina (Si-Al) and high calcium-iron (Ca-Fe) coal were used as reference materials, simplified to SiO<sub>2</sub>-Al<sub>2</sub>O<sub>3</sub>-CaO-Fe<sub>2</sub>O<sub>3</sub>. Synthetic ash was prepared with oxidizing reagents, and P<sub>2</sub>O<sub>5</sub> was added to study its impact on coal ash flow behavior and the phosphorus-induced polymerization-depolymerization mechanisms in the slag network structure. Results showed that P<sup>5+</sup> competed with Si<sup>4+</sup> for Al<sup>3+</sup> and O<sup>2–</sup> in high Si-Al slag, causing depolymerization of silica-alumina tetrahedra and forming berlinite. The AFTs of the mixed ash decreased to 1413 °C at 10 % P<sub>2</sub>O<sub>5</sub>. In high Ca-Fe slag, P formed the [PO<sub>4</sub>]<sup>3-</sup> tetrahedral structure and induced the repolymerization. The formation of calcium phosphate and anorthite increased the AFTs of the mixed ashes from 1206 °C to 1315 °C at 15 % P<sub>2</sub>O<sub>5</sub>.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"313 ","pages":"Article 121738"},"PeriodicalIF":4.1,"publicationDate":"2025-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143893118","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Machine learning-driven discovery of high-performance hole-conducting organic materials for solar cells and synthetic accessibility assessment 机器学习驱动的太阳能电池高性能孔传导有机材料的发现和合成可及性评估
IF 4.7 2区 工程技术
Chemical Engineering Science Pub Date : 2025-04-29 DOI: 10.1016/j.ces.2025.121748
Jameel Ahemd Bhutto, Ziaur Rahman, Muhammad Aamir, Yurong Guan, Zhihua Hu
{"title":"Machine learning-driven discovery of high-performance hole-conducting organic materials for solar cells and synthetic accessibility assessment","authors":"Jameel Ahemd Bhutto, Ziaur Rahman, Muhammad Aamir, Yurong Guan, Zhihua Hu","doi":"10.1016/j.ces.2025.121748","DOIUrl":"https://doi.org/10.1016/j.ces.2025.121748","url":null,"abstract":"This study presents a comprehensive framework that integrates ML algorithms with synthetic accessibility assessments to facilitate the identification of novel materials with superior charge transport properties. Over 40 learning models were evaluated and tested to accurately predict the hole mobility, random forest regressor was identified as the most effective model (r-squared value of 0.53). 20 thousand organic compounds are designed. Their synthetic accessibility is measured and about 3 thousand compounds that are difficult to synthesize are removed. Hole mobility of remaining compounds is predicted using best ML model. The generated compound space was visualized through dimension reduction method. 30 compounds with highest hole mobility are selected.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"83 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143884331","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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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