Chemical Engineering Journal最新文献_第7页

A Machine Learning-Enabled Real-Time temperature response system based on Polymer-Filler interactions for conductive network assembly

IF 15.1 1区工程技术

Chemical Engineering Journal Pub Date : 2024-12-19 DOI: 10.1016/j.cej.2024.158778

Yaqi Geng, Jialiang Zhou, Man Liu, Zexu Hu, Liping Zhu, Le Wang, Senlong Yu, Hengxue Xiang, Meifang Zhu

{"title":"A Machine Learning-Enabled Real-Time temperature response system based on Polymer-Filler interactions for conductive network assembly","authors":"Yaqi Geng, Jialiang Zhou, Man Liu, Zexu Hu, Liping Zhu, Le Wang, Senlong Yu, Hengxue Xiang, Meifang Zhu","doi":"10.1016/j.cej.2024.158778","DOIUrl":"https://doi.org/10.1016/j.cej.2024.158778","url":null,"abstract":"Temperature sensing is essential for the human body’s interaction with the environment, and electronic skin mimicking human perception is crucial for developing smart wearable devices. Wearable sensors based on conductive polymer composites (CPCs) possess large sensitive, simple, and low-cost preparation characteristics. However, establishing the conductive networks necessitates sufficient filler doping, posing processability and cost control challenges. Herein, we report a susceptible thermo-sensor (TS) that utilizes the secondary polymer thermoplastic polyurethane (TPU) to connect carbon black (CB) particles, facilitating the assembly of a conductive network at low concentrations, thereby improving their electrical conductivity. The TS can defect temperatures in the range of 15 – 45 °C with a sensitivity of 1200 %, a positive temperature coefficient (PTC) intensity of approximately 5, and a response time of less than 10 s. By machine learning to identify the output signal of TS, the recognition accuracy reaches 99.8 %, then the real-time temperature display can be successfully realized. This approach provides a simple preparation method for personalized medicine and soft robotics.","PeriodicalId":270,"journal":{"name":"Chemical Engineering Journal","volume":"40 1","pages":""},"PeriodicalIF":15.1,"publicationDate":"2024-12-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142857818","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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 conformational preference of dynamic crosslinker modulates the ‘closed-loop’ circular economy in polypropylene vitrimer

IF 15.1 1区工程技术

Chemical Engineering Journal Pub Date : 2024-12-19 DOI: 10.1016/j.cej.2024.158696

Indranil Dey, Ketaki Samanta, Sayon Ghosh, Tanay Debnath, Samir Mandal, Siddhesh Sadashiv Rege, S. Vimal Kumar, Sk. Safikul Islam, Ashok Misra, Suryasarathi Bose

{"title":"The conformational preference of dynamic crosslinker modulates the ‘closed-loop’ circular economy in polypropylene vitrimer","authors":"Indranil Dey, Ketaki Samanta, Sayon Ghosh, Tanay Debnath, Samir Mandal, Siddhesh Sadashiv Rege, S. Vimal Kumar, Sk. Safikul Islam, Ashok Misra, Suryasarathi Bose","doi":"10.1016/j.cej.2024.158696","DOIUrl":"https://doi.org/10.1016/j.cej.2024.158696","url":null,"abstract":"A key challenge in achieving a circular economy within the plastics industry lies in the upcycling and revalorization of post-consumer recycled (PCR) thermoplastic polyolefins (TPOs). PCR polyolefins typically exhibit inferior mechanical properties compared to virgin materials, limiting their use to low-value applications. Covalent adaptable networks (CANs), a class of dynamic crosslinked structures, present a promising solution by combining the strengths of thermosets and thermoplastics. However, the conformational behavior of crosslinkers is often overlooked, with the performance of the vitrimer attributed solely to crosslinking during synthesis or processing. Our research highlights that the spatial arrangement and flexibility of crosslinkers significantly influence the network formation (gelling) process, as demonstrated through classical molecular dynamics (MD) and density functional theory (DFT) simulations. DFT simulations provided the most stable structure at room temperature by optimizing molecular coordinates, while MD simulations revealed detailed insights into the structural dynamics and oscillatory behavior of CANs during high-temperature extrusion. These findings suggest that the conformational preferences of crosslinkers should be considered a critical design parameter for developing polypropylene (PP) vitrimers. In this study, maleic anhydride (MA) was used as a reactive agent to enhance crosslinking, with styrene included as a grafting enhancer to lower the surface energy of MA-grafted PCR PP. MA was also evaluated independently as a grafting agent. By integrating dynamic crosslinkers with equivalent chain lengths, the resulting vitrimer enabled the direct upcycling of PCR PP into high-performance materials, advancing the potential for sustainable plastic reuse.","PeriodicalId":270,"journal":{"name":"Chemical Engineering Journal","volume":"31 1","pages":""},"PeriodicalIF":15.1,"publicationDate":"2024-12-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142857747","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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

Engineered dispersed-structural fluorescent nanoprobes enable fast and long-lasting tracking of Nitric oxide in vivo

IF 15.1 1区工程技术

Chemical Engineering Journal Pub Date : 2024-12-19 DOI: 10.1016/j.cej.2024.158748

Yue Wu, Zhiyuan Zheng, Feng Ni, Ayse Basak Kayitmazer, Ayyaz Ahmad, Naveed Ramzan, Wei-Hong Zhu, Tao Xie, Zhiqian Guo, Yisheng Xu

{"title":"Engineered dispersed-structural fluorescent nanoprobes enable fast and long-lasting tracking of Nitric oxide in vivo","authors":"Yue Wu, Zhiyuan Zheng, Feng Ni, Ayse Basak Kayitmazer, Ayyaz Ahmad, Naveed Ramzan, Wei-Hong Zhu, Tao Xie, Zhiqian Guo, Yisheng Xu","doi":"10.1016/j.cej.2024.158748","DOIUrl":"https://doi.org/10.1016/j.cej.2024.158748","url":null,"abstract":"Achieving in vivo fast and long-lasting fluorescent tracking to short lived NO becomes challenging, which arises from probes needing efficient interaction, hindered by uncontrollable self-aggregation and a preference for hydrophobic conditions in NO-specific reactions. It is imperative to transform the uncontrollable aggregated structure to dispersed structure and umpolung of the nanoenvironment from hydrophilic to hydrophobic for the probes. Herein, water-soluble dispersed-structural fluorescent nanoprobes (SiRDNPs-FNP) are engineered through the flash nanoprecipitation (FNP) method, enabling fast and enduring in vivo tracking of NO. SiRDNPs encapsulate probes within amphiphilic block copolymers, achieving a hydrophobic nanoenvironment while maintaining excellent water solubility. Furthermore, the dispersed structure of probes in NPs cores are regulated by manipulating processing parameters, facilitating easier NO access to probe molecules and significantly reducing the response time. This strategy offers a novel platform for fabricating hydrophobic probes into controllable dispersed-structural nanoprobes for fast and long-lasting tracking of key signaling gas in vivo.","PeriodicalId":270,"journal":{"name":"Chemical Engineering Journal","volume":"90 1","pages":""},"PeriodicalIF":15.1,"publicationDate":"2024-12-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142857812","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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

Development of high-performance MoS2 with nanofoam architecture for gaseous elemental mercury sequestration: The key role of edge sulfur vacancy

IF 15.1 1区工程技术

Chemical Engineering Journal Pub Date : 2024-12-19 DOI: 10.1016/j.cej.2024.158786

Yixuan Liu, Licong Guan, Yuxin Tu, Zesheng Ruan, Jiahuang Chen, Zhifeng Xu, Ruixiang Wang, Hui Liu, Zhilou Liu

{"title":"Development of high-performance MoS2 with nanofoam architecture for gaseous elemental mercury sequestration: The key role of edge sulfur vacancy","authors":"Yixuan Liu, Licong Guan, Yuxin Tu, Zesheng Ruan, Jiahuang Chen, Zhifeng Xu, Ruixiang Wang, Hui Liu, Zhilou Liu","doi":"10.1016/j.cej.2024.158786","DOIUrl":"https://doi.org/10.1016/j.cej.2024.158786","url":null,"abstract":"Two-dimensional MoS2 materials exhibit considerable promise for elemental mercury adsorption. However, challenges persist to identify the intrinsic active site in MoS2 adsorbent for Hg0 immobilization. In this work, three MoS2 samples with different sulfur vacancy concentrations and sulfur vacancy species, namely few-layer MoS2, multi-layer MoS2, and edge-rich MoS2, were engineered to confirm the pivotal active ligand for Hg0 capture performance. Theoretical calculation combined with multiple characterizations confirm the critical role of edge sulfur vacancy for Hg0 sequestration. MoS2 with rich edge sulfur vacancies demonstrates commendable Hg0 adsorption performance at elevated temperatures, achieving an average adsorption rate of 7.07 μg/g/min, higher than few-layer MoS2 with rich in-plane sulfur vacancies. The Hg0 adsorption capacity of edge-rich MoS2 achieves 27.62 mg/g at a breakthrough threshold of 25 %, surpassing the capabilities of most reported metal sulfide adsorbents. Moreover, Hg0 is peculiarly prone to combine with unsaturated Mo ligand on the edge sulfur vacancy to form Hg-Mo amalgam, then reacts with neighboring sulfide ligand to form stable HgS. Besides, high thermal stability of active sulfide ligand on the edge sulfur vacancy endows the edge-rich MoS2 with a wide temperature range. This research offers a new insight on the rational adsorbent design of metal sulfides for mercury pollution control.","PeriodicalId":270,"journal":{"name":"Chemical Engineering Journal","volume":"20 1","pages":""},"PeriodicalIF":15.1,"publicationDate":"2024-12-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142857819","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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

Rapid one-pot synthesis of multifunctional UiO-66(Zr/Ce)-NH2 for detection and photocatalytic degradation of tetracycline

IF 15.1 1区工程技术

Chemical Engineering Journal Pub Date : 2024-12-19 DOI: 10.1016/j.cej.2024.158621

Chaoting Shi, Ninghan Tang, Shan Pu, Hui Xin, Lan Wu, Xiandeng Hou

{"title":"Rapid one-pot synthesis of multifunctional UiO-66(Zr/Ce)-NH2 for detection and photocatalytic degradation of tetracycline","authors":"Chaoting Shi, Ninghan Tang, Shan Pu, Hui Xin, Lan Wu, Xiandeng Hou","doi":"10.1016/j.cej.2024.158621","DOIUrl":"https://doi.org/10.1016/j.cej.2024.158621","url":null,"abstract":"Metal-Organic Frameworks (MOFs) have been widely used for the antibiotic pollution control. However, it remains a challenge to simple design and synthesis of multifunctional MOFs for sensing and degradation antibiotics. Herein, a multifunctional UiO-66(Zr/Ce)-NH<ce:inf loc=\"post\">2</ce:inf> ratiometric fluorescence sensing and photocatalytic degradation platform was rapidly and simply constructed at room temperature by a one-pot method using a dielectric barrier discharge device. The mixed-metal centers and mixed-ligands of this platform enabled effective ratiometric fluorescence sensing of tetracycline (TC), along with a visual fluorescence shift from blue to yellow-green color. The platform demonstrated a detection of TC ranged from 200 nM to 15 μM, with a detection limit of 43 nM. Moreover, the UiO-66(Zr/Ce)-NH<ce:inf loc=\"post\">2</ce:inf> exhibited strong light absorption and efficient photogenerated carrier separation, thus offering excellent degradation performance of TC compared with that of MOFs with single metal center, mixed ligands or mixed metal centers. The mechanism of fluorescence detection and potential charge transfer pathways by the UiO-66(Zr/Ce)-NH<ce:inf loc=\"post\">2</ce:inf> were analyzed. This work provided a new approach for the simple design and synthesis of multifunctional MOFs platforms.","PeriodicalId":270,"journal":{"name":"Chemical Engineering Journal","volume":"60 1","pages":""},"PeriodicalIF":15.1,"publicationDate":"2024-12-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142849806","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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

Enhanced adsorptive removal of chloramphenicol from water by highly defective MOF-808 nanocrystals fine-tuned with reliable synthesis strategy: Mechanism insight by equilibrium, kinetics and molecular dynamics simulations

IF 15.1 1区工程技术

Chemical Engineering Journal Pub Date : 2024-12-19 DOI: 10.1016/j.cej.2024.158698

Antonietta Mancuso, Olimpia Tammaro, Federico Raffone, Giancarlo Cicero, Olga Sacco, Michele Pansini, Vincenzo Vaiano, Serena Esposito

{"title":"Enhanced adsorptive removal of chloramphenicol from water by highly defective MOF-808 nanocrystals fine-tuned with reliable synthesis strategy: Mechanism insight by equilibrium, kinetics and molecular dynamics simulations","authors":"Antonietta Mancuso, Olimpia Tammaro, Federico Raffone, Giancarlo Cicero, Olga Sacco, Michele Pansini, Vincenzo Vaiano, Serena Esposito","doi":"10.1016/j.cej.2024.158698","DOIUrl":"https://doi.org/10.1016/j.cej.2024.158698","url":null,"abstract":"This study proposes for the first time the use of nanoscale MOF-808 for the adsorptive removal of the antibiotic chloramphenicol from aqueous solutions. A reliable and robust synthesis strategy is used to downsize MOF-808 to the nanoscale, resulting in nanocrystals with an octahedral morphology (average size 80 nm) and a significantly high specific surface area (SSA around 2100 m2g−1). The determination of the actual formula of the highly defective nano-MOF is assessed by thermogravimetric analysis. Adsorption of chloramphenicol onto nano-MOF-808 is investigated by varying initial drug concentration, adsorbent dosage, and pH. Nearly complete chloramphenicol removal (99 %) is achieved within 60 min when treating an aqueous solution at the pollutant initial concentration of 50 mg/L with 0.25 g/L nano-MOF-808 dosage and at the spontaneous pH of drug aqueous solution (pH = 6). Kinetic and isotherm studies reveal pseudo-second-order kinetics and Langmuir isotherm as the best-fit models. The adsorption energy estimated by the Dubinin-Radushkevich model indicates that drug adsorption is mainly characterized by the establishment of weak interactions, typical of physical adsorption. The experimental data obtained at different pHs are discussed in conjunction with molecular dynamics simulations, showing that the chloramphenicol is mainly adsorbed on the external surface of the nano-MOF-808 and that the rate-limiting step is the diffusion of drug molecules through the boundary layer surrounding the nano-MOF whose charge, altered by the pH of the solution, can promote or inhibit the drug intake. Finally, the prepared nano-MOF-808 shows high stability since the adsorption performances did not worsen after five reuse cycles","PeriodicalId":270,"journal":{"name":"Chemical Engineering Journal","volume":"437 1","pages":""},"PeriodicalIF":15.1,"publicationDate":"2024-12-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142857739","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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

Microenvironment engineering in carbon nitride supported metal single atom for solar driven aqueous pollutant removal

IF 15.1 1区工程技术

Chemical Engineering Journal Pub Date : 2024-12-19 DOI: 10.1016/j.cej.2024.158759

Shuaijun Wang, Yanan Dong, Yanjie Fu, Bin Li, Jinqiang Zhang

{"title":"Microenvironment engineering in carbon nitride supported metal single atom for solar driven aqueous pollutant removal","authors":"Shuaijun Wang, Yanan Dong, Yanjie Fu, Bin Li, Jinqiang Zhang","doi":"10.1016/j.cej.2024.158759","DOIUrl":"https://doi.org/10.1016/j.cej.2024.158759","url":null,"abstract":"Photocatalytic technology has emerged as a promising solution for tackling environmental pollution, however, the development of efficient and durable catalysts remains a challenge. Carbon nitride-based single atom catalysts have garnered considerable attention for their high metal utilization and tuneable coordination environments, making them efficient photocatalysts. More importantly, tailoring the microenvironment of single atoms within carbon nitride materials holds great potential for enhancing reactive oxygen species (ROS) generation and improving pollutant removal efficiency, a topic that has yet to be thoroughly reviewed. As such, this review timely provides a comprehensive examination of microenvironment modulation in SACs-CN for efficient photodegradation of aqueous pollutants. It begins with an overview of commonly used synthesis approaches, followed by an in-depth discussion of key engineering strategies, including single metal regulation, coordination environment engineering, defect modulation, interlayer insertion, heteroatom doping, and cluster decoration. We also examine the influence of varied microenvironment of metal centre on the evolution of ROS and overall photocatalytic efficiency. Recent advancements in optimizing the chemical environments in SACs-CN are highlighted, alongside current challenges and future directions in this promising field. This work elucidates the relationships among the coordination of active centres, ROS selective generation, and pollutant removal, offering valuable insights into the design of high-performance photocatalysts for solar-driven wastewater treatment.","PeriodicalId":270,"journal":{"name":"Chemical Engineering Journal","volume":"90 1","pages":""},"PeriodicalIF":15.1,"publicationDate":"2024-12-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142857740","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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

Reactive melt spinning of linear polyamide 6 via self-initiated anionic polymerization

IF 15.1 1区工程技术

Chemical Engineering Journal Pub Date : 2024-12-19 DOI: 10.1016/j.cej.2024.158758

Zhihao Gao, Renhai Zhao, Xin Ning

引用次数: 0

Novel synthesis of sulfur-doped Ag3PO4 photocatalyst for efficient degradation of cylindrospermopsin

IF 15.1 1区工程技术

Chemical Engineering Journal Pub Date : 2024-12-19 DOI: 10.1016/j.cej.2024.158462

Xu Zhang, Li Zhou, Yiyang Liu, E. Hengchao, Zhiyong Zhao, Huaqiang Chu, Xuefei Zhou, Yalei Zhang, Guoyan Zou

{"title":"Novel synthesis of sulfur-doped Ag3PO4 photocatalyst for efficient degradation of cylindrospermopsin","authors":"Xu Zhang, Li Zhou, Yiyang Liu, E. Hengchao, Zhiyong Zhao, Huaqiang Chu, Xuefei Zhou, Yalei Zhang, Guoyan Zou","doi":"10.1016/j.cej.2024.158462","DOIUrl":"https://doi.org/10.1016/j.cej.2024.158462","url":null,"abstract":"This study introduces a novel synthesis of sulfur (S)-doped Ag3PO4 photocatalyst using a simple precipitation method facilitated by ammonium sulfate ((NH4)2SO4). The calcination at 200 °C in air optimized the photocatalytic performance, leading to the complete degradation of cylindrospermopsin (CYN) within only 5 min under visible light irradiation. The degradation rate constant for the calcined S-doped Ag3PO4 (A-200) is 1.77 times higher than the pristine sample (A). The X-ray diffraction (XRD) and X-ray photoelectron spectroscopy (XPS) confirmed that air calcination, facilitated by thermal treatments and charge compensation, enhanced the incorporation of S6+ by replacing P5+ in the lattice of Ag3PO4 and the production of silver vacancies. These changes resulted in a reduced band gap and more efficient separation of photogenerated electron-hole pairs. Photogenerated holes (h+) and singlet oxygen (1O2) were identified as the main oxidizing agents responsible for the detoxification of CYN. Moreover, the degradation mechanism analysis indicated that the cleavage of hydroxymethyl uracil, tricyclic alkaloids, and sulfate groups in CYN is crucial for its degradation and detoxification.","PeriodicalId":270,"journal":{"name":"Chemical Engineering Journal","volume":"24 1","pages":""},"PeriodicalIF":15.1,"publicationDate":"2024-12-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142857821","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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

Deep eutectic effect enhanced proton transfer for highly efficient CO2 capture with a novel nonaqueous ionic liquid absorbent

IF 15.1 1区工程技术

Chemical Engineering Journal Pub Date : 2024-12-19 DOI: 10.1016/j.cej.2024.158765

Weixin Kong, Xinling Zhong, Kexuan Yang, Zhiyuan Dong, Tao Song, Mengxiang Fang, Tao Wang, Shihan Zhang, Wei Li, Sujing Li

{"title":"Deep eutectic effect enhanced proton transfer for highly efficient CO2 capture with a novel nonaqueous ionic liquid absorbent","authors":"Weixin Kong, Xinling Zhong, Kexuan Yang, Zhiyuan Dong, Tao Song, Mengxiang Fang, Tao Wang, Shihan Zhang, Wei Li, Sujing Li","doi":"10.1016/j.cej.2024.158765","DOIUrl":"https://doi.org/10.1016/j.cej.2024.158765","url":null,"abstract":"The key to enhancing the CO2 chemical absorption loading lies in facilitating the deprotonation process of the solute. The tunability of the spatial structure of ionic liquids (ILs) can improve the solvation effect with protonated solvents, leading to the formation of deep eutectic solutions (DES). This creates a novel CO2 reaction pathway based on rapid proton transfer between solute and solvent, thereby promoting both absorption and desorption processes. This study establishes an innovative molecular design approach for cost-effective screening of ILs-DES by integrating six critical parameters, thereby providing crucial theoretical guidance for the synthesis of ILs-DES with stable eutectic properties and high CO2 reactivity. The molecular design combined experimental verification demonstrates that [DBNH][1,3-DMU]-EG is a highly promising candidate with moderate steric hindrance and high micro-heterogeneity, exhibiting a maximum CO2 loading of 2.12 mol/mol, twice the theoretical loading. It also shows stable CO2 capture after 10 cycles at low desorption temperatures and atmospheric pressure. Furthermore, the novel eutectic mechanism of [DBNH][1,3-DMU]-EG is elucidated through molecular dynamics (MD) simulation, with particular emphasis on the influence of the “cage effect” at high ILs concentration on eutectic formation. The thermodynamic advantages of ILs-DES are analyzed at both laboratory and 4 Nm3/h pilot scales. Finally, the environmental impact is evaluated using life cycle assessment (LCA), highlighting its environmental-friendliness for future industrial scale-up","PeriodicalId":270,"journal":{"name":"Chemical Engineering Journal","volume":"54 1","pages":""},"PeriodicalIF":15.1,"publicationDate":"2024-12-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142857745","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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