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Energy & environmental Materials 2024年第2期7卷 67-74页

作者： Lujuan Liu Tong Wang Li Sun Tinglu Song Hao Yan Chunli Li Daobin Mu Jincheng Zheng Yang Dai department of chemical engineering Shanghai UniversityShangda Road 99Shanghai 200444China School of Material Science&engineering Beijing Key Laboratory of Environmental Science and EngineeringBeijing Institute of TechnologyBeijing 100081China department of Physics Xiamen UniversityXiamen 361005China

Poly(ethylene oxide)(PEO)-based polymer electrolytes show the prospect in all-solid-state lithium metal batteries;however,they present limitations of low room-temperature ionic conductivity,and interfacial incompatibility with high voltage ***,a salt engineering of 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonimide lithium salt(LiHFDF)/LiTFSI system was developed in PEO-based electrolyte,demonstrating to effectively regulate Li ion transport and improve the interfacial stability under high *** show,by manipulating the interaction between PEO matrix and TFSI^(-)-HFDF^(-),the optimized solid-state polymer electrolyte achieves maximum Li+conduction of 1.24×10^(-4)S cm^(-1)at 40℃,which is almost 3 times of the ***,the optimized polymer electrolyte demonstrates outstanding stable cycling in the LiFePO_(4)/Li and LiNi_(0.8)Mn_(0.1)Co_(0.1)O_(2)/Li(3.0-4.4 V,200 cycles)based all-solid-state lithium batteries at 40℃.

关键词： all-solid-state battery high voltage li-ion conductivity molecular interaction poly(ethylene oxide)

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A novel strategy for ionomer coating of Ag nanoparticles used for the electrochemical reduction of CO2 to CO in a membrane electrode assembly

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National Science Review 2024年第2期11卷 94-95页

作者： Alexis T.Bell department of chemical and Biomolecular engineering University of California

The electrochemical reduction of the CO2reaction （CO2RR） offers an attractive means for converting the carbon content of CO2, released from a stationary source or the atmosphere, into fuels and chemicals [1]. Utiliz...

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Donor-acceptor covalent organic frameworks-confined ultrafine bimetallic Pt-based nanoclusters for enhanced photocatalytic H_(2)generation

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Nano Research 2024年第7期17卷 5835-5844页

作者： Yu Liu Yawen Shi Hua Wang Shengbo Zhang Collaborative Innovation Center of chemical Science and engineering(Tianjin) Key Laboratory for Green Chemical Technology of the Ministry of EducationSchool of Chemical Engineering and TechnologyTianjin UniversityTianjin 300350China School of environmental Science and engineering Tianjin Key Laboratory of Biomass/Wastes UtilizationTianjin UniversityTianjin 300350China

Photocatalytic hydrogen generation from hydrogen storage media is an effective and promising approach for the green hydrogen industry as well as for achieving carbon neutrality ***,the lower photocatalytic efficiency due to the limited light trapping capacity,low electron transfer rate,and severe aggregation of nanoparticles caused by high surface energy seriously restricts their practical ***,we constructed a series of donor–acceptor(D–A)type covalent organic frameworks to confine ultrafine bimetallic Pt-based nanoclusters for photocatalytic hydrogen generation from ammonia borane(AB)*** visible light irradiation at 20℃,PtCo_(2)@covalent organic framework(COF)showed the highest photocatalytic activity with a turnover frequency(TOF)of 486 min−*** and density functional theory(DFT)calculations reveal that the high catalytic activity is mainly attributed to the strong electronic interactions between D–A type COF and ultrafine PtCo_(2)***,the D–A type COF can significantly enhance the light-trapping ability by fine-tuning the electron-acceptor type in the framework,and accelerate the photogenerated electron transfer from D–A type COF to PtCo_(2)nanocluster,which promotes the adsorption and activation of H_(2)O and AB molecules and accelerates hydrogen ***,PtCo_(2)@COF also exhibited ultra-high durability due to the significantly enhanced resistance to nanocluster aggregation caused by the nanopore confinement effect of D–A type *** believe that this work will provide a theoretical guide for the rational design of efficient D–A COFbased catalysts for photocatalysis.

关键词： light trapping electron transfer donor-acceptor covalent organic frameworks(D-A COFs) bimetallic nanoclusters photocatalysis

An economic way to achieve all-weather CO2 reduction

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National Science Review 2024年第3期11卷 46-47页

作者： Junwang Tang department of chemical engineering University College London

Utilising solar power to convert carbon dioxide（CO2） into hydrocarbon fuels presents an eco-friendly method to address dependence on fossil fuels and contribute to a net-zero CO2emission goal[1,2].

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Molecular insights into oil detachment from hydrophobic quartz surfaces in clay-hosted nanopores during steam-surfactant co-injection

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Petroleum Science 2024年第4期21卷 2457-2468页

作者： Ben-Jie-Ming Liu Xuan-Tong Lei Mohammadali Ahmadi Zhangxin Chen department of chemical and Petroleum engineering University of Calgary Eastern Institute of Technology

Thermal recovery techniques for producing oil sands have substantial environmental impacts. Surfactants can efficiently improve thermal bitumen recovery and reduce the required amount of steam. Such a technique requires solid knowledge about the interaction mechanism between surfactants, bitumen,water, and rock at the nanoscale level. In particular, oil sands ores have extremely complex mineralogy as they contain many clay minerals(montmorillonite, illite, kaolinite). In this study, molecular dynamics simulation is carried out to elucidate the unclear mechanisms of clay minerals contributing to the bitumen recovery under a steam-anionic surfactant co-injection process. We found that the clay content significantly influenced an oil detachment process from hydrophobic quartz surfaces. Results reveal that the presence of montmorillonite, illite, and the siloxane surface of kaolinite in nanopores can enhance the oil detachment process from the hydrophobic surfaces because surfactant molecules have a stronger tendency to interact with bitumen and quartz. Conversely, the gibbsite surfaces of kaolinite curb the oil detachment process. Through interaction energy analysis, the siloxane surfaces of kaolinite result in the most straightforward oil detachment process. In addition, we found that the clay type presented in nanopores affected the wettability of the quartz surfaces. The quartz surfaces associated with the gibbsite surfaces of kaolinite show the strongest hydrophilicity. By comparing previous experimental findings with the results of molecular dynamics(MD) simulations, we observed consistent wetting characteristics. This alignment serves to validate the reliability of the simulation outcomes. The outcome of this paper makes up for the lack of knowledge of a surfactant-assisted bitumen recovery process and provides insights for further in-situ bitumen production engineering designs.

关键词： Clay minerals Bitumen Contact angle Interaction energy Surfactant Molecular dynamics

Detection of onset of agglomeration in a bubbling fluidized bed biomass combustor using reactive Eulerian computational fluid dynamics

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Particuology 2024年第7期90卷 504-515页

作者： Abdullah Tasleem Atta Ullah Fei Li Qun Yi William Nimmo Syed Sheraz Daood department of chemical engineering Pakistan Institute of Engineering and Applied Sciences(PIEAS)Lehtrar RoadP.O.Nilore45650IslamabadPakistan Institute of Process engineering Chinese Academy of SciencesBeijing100190China School of chemical engineering and Pharmacy Wuhan Institute of TechnologyWuhan430205China Energy engineering Group Energy 2050Department of Mechanical EngineeringUniversity of SheffieldSheffieldS37RDUnited Kingdom Institute of Energy and environmental engineering Faculty of ElectricalEnergy&Environmental EngineeringUniversity of the PunjabQuaid-e-Azam CampusLahorePakistan Energy engineering Research and Development Centre Faculty of ElectricalEnergy&Environmental EngineeringUniversity of the PunjabQuaid-e-Azam CampusLahorePakistan

The choice of a type of combustion technology to be used for heat or power generation depends on economic,technical,operational and fuel availability *** benefits associated with the evolving market driven by the fluidised bed combustion(FBC)technology cannot be overlooked especially when gauged at 65 GWth of worldwide installed capacity alongside added benefits of handling fuel variation,low pollutant emissions and high combustion *** or biomass waste will continue to have a vital role to play in the future FBC technology-based power *** often contains high levels of inorganic species that can form sticky agglomerates posing a significant risk to boiler operation resulting in unscheduled *** added complexity of the behaviour of the fuel and bed material mix highlights the requirement for simulation models to identify agglomeration to help improve the overall performance and reliability of FBC *** resolve this problem,this research devised a simulation strategy for the detection of agglomeration using the Eulerian–Eulerian *** developed modelling strategy is validated with the experimental data available in literature for two-dimensional simplified geometry of a pilot-scale fluidised bed *** model results were found promising and robust to predict bed defluidisation times and other parameters consistent with the experimental data.

关键词： Fluidized bed combustion Eulerian Models Biomass Agglomeration Defluidisation

Complex granular flows of sticky-wet material on flip-flow screens:Calibration of discrete element simulations

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Particuology 2024年第1期84卷 290-308页

作者： Ningning Xu Sen Tang Dongdong Lin Runhui Geng Xinwen Wang Xihui Liang School of chemical and environmental engineering China University of Mining and Technology(Beijing)Beijing100083China department of Mechanical engineering University of ManitobaWinnipegManitobaR3T 5V6Canada

Discrete element method(DEM)is an effective approach for studying the screening process of flip-flow ***,there have been few studies focusing on the thick layer of sticky-wet particles on flip-flow *** achieve accurate simulations of the thick layer of sticky-wet particles on a flip-flow screen,firstly,the movement law of particle flow was studied,and a multi-regime combination cali-bration method based on characteristics of particle flow regimes was *** on the Plackett-Burman experiment,the curse of dimensionality caused by multi-state and multi-contact parameters was ***,the lifting cylinder,rotating drum,and trampoline tests were carried out to obtain macroscopic reference values under various granular flow *** calibration results were then determined using the response surface method and climbing ***,the calibration results were tested at both macroscopic and mesoscopic scales and compared with a commonly used calibration *** results demonstrate that the calibration method,which considers the multi-state characteristics,improves simulation accuracy by 2%-10%and reduces the simulation error to less than 10%,thus meeting the requirements for engineering optimization of flip-flow screens.

关键词： DEM Complex granular flow Parameter calibration Flip-flow screen Sticky-wet particles Thick layer

Enhancing photodynamic inactivation via tunning spatial constraint on photosensitizer

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Science China Chemistry 2024年第2期67卷 652-663页

作者： Chong Li Minghao Han Ji Gao Shuxian Wang Song-Bo Lu Yaxi Li Zhao Liu Chen Zhang Zhaojin Wang Fangliang Wang Yuang Sun Chun Loong Ho Kai Wang Yun Shen Kai Li Shenzhen Key Laboratory of Smart Healthcare engineering Guangdong Provincial Key Laboratory of Advanced BiomaterialsDepartment of Biomedical EngineeringSouthern University of Science and TechnologyShenzhen518055China department of chemical and environmental engineering University of California RiversideRiverside92521USA department of Electrical and Electronic engineering Southern University of Science and TechnologyShenzhen518055China

The critical factor of spatial constraint,provided by the external confinement(e.g.,matrix),is often overlooked during photodynamic inactivation,despite playing a crucial role in determining the molecular photophysical process and subsequent antipathogen ***,as a proof-of-concept model,we employed two types of polymers with varying interaction energies with dopants to investigate the intrinsic relationship between spatial constraint and the essential excited-state behaviors of doped photosensitizer(4-(2-(5-(4-(diphenylamino)phenyl)thiophen-2-yl)ethyl)-1-methylquinolin-1-ium iodine,TPP).Through experimental investigation and theoretical calculations,we found that TPP tends to remain in the excited state for a shorter dwell time under weaker spatial constraints due to less restricted molecular motion in polyurethane(PU) ***,the singlet oxygen(^(1)O_(2)) generated from doped-TPP shows a 9.23-fold enhancement in PU than in the polyvinylchloride(PVC) *** light irradiation,the PU@TPP nanofiber can efficiently eliminate the coronavirus MHV-A59(≥99.9997%) at a 220,000-fold higher concentration than the infected *** antibacterial efficacy has also been demonstrated,with a killing rate of ≥99%.

关键词： photodynamic antibacterial singlet oxygen triphenylamine nanofiber

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An application of a genetic algorithm in co-optimization of geological CO_(2)storage based on artificial neural networks

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Clean Energy 2024年第1期8卷 111-125页

作者： Pouya Vaziri Behnam Sedaee Institute of Petroleum engineering Chemical Engineering DepartmentCollege of EngineeringUniversity of TehranTehranIran

Global warming,driven by human-induced disruptions to the natural carbon dioxide(CO_(2))cycle,is a pressing *** mitigate this,carbon capture and storage has emerged as a key strategy that enables the continued use of fossil fuels while transitioning to cleaner energy *** saline aquifers are of particular interest due to their substantial CO_(2)storage potential,often located near fossil fuel *** this study,a deep saline aquifer model with a saline water production well was constructed to develop the optimization *** to the time-consuming nature of each realization of the numerical simulation,we introduce a sur-rogate aquifer model derived from extracted *** novelty of our work lies in the pioneering of simultaneous optimization using machine learning within an integrated *** previous studies,which typically focused on single-parameter optimiza-tion,our research addresses this gap by performing multi-objective optimization for CO_(2)storage and breakthrough time in deep sa-line aquifers using a data-driven *** methodology encompasses preprocessing and feature selection,identifying eight pivotal *** metrics include root mean square error(RMSE),mean absolute percentage error(MAPE)and R^(2).In predicting CO_(2)storage values,RMSE,MAPE and R^(2)in test data were 2.07%,1.52%and 0.99,respectively,while in blind data,they were 2.5%,2.05%and *** the CO_(2)breakthrough time,RMSE,MAPE and R^(2)in the test data were 2.1%,1.77%and 0.93,while in the blind data they were 2.8%,2.23%and 0.92,*** addressing the substantial computational demands and time-consuming nature of coup-ling a numerical simulator with an optimization algorithm,we have adopted a strategy in which the trained artificial neural network is seamlessly integrated with a multi-objective genetic *** this framework,we conducted 5000 comprehensive experi-ments to rigorously validate the development of the Pareto f

关键词： carbon capture and storage deep saline aquifer artificial neural network multi-objective optimization genetic algorithm breakthrough time geological storage

Experimental investigation of surfactant adsorption during EOR and soil pollution control processes:Influence of surfactant concentration,water salinity,and clay type

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Petroleum 2024年第3期10卷 527-538页

作者： Arian Pishkoo Behnam Sedaee Alireza Bahramian Institute of Petroleum engineering Chemical Engineering DepartmentCollege of EngineeringUniversity of TehranTehranIran

Surfactant injection is a well-established method of chemical EOR *** adsorption into clay layers can prevent their proper performance and thus reduce the oil recovery *** the other hand,this adsorption property of clay materials can be used to prevent surface and underground water pollution and reduce soil *** this experimental study,the effect of surfactant concentration,electrolyte type(NaCl and MgCl_(2)),and the solution salinity on fluid adsorption into the interlayer space of different clay types(bentonite and kaolinite)was *** analysis was conducted on two relevant clay samples,and immersion and Washburn tests were performed on the desired samples with the Sigma 700 ***,according to the clay type,the most optimal conditions were introduced for the surfactant solution used in the two areas of EOR and environmental processes related to reducing soil *** the EOR processes,the optimal condition for the lowest adsorption amount is C(with 1 CMC concentration and salinity of 100,000 ppm for NaCl salt).This fluid works better in kaolinite *** the environmental field related to the reduction of soil pollution,if the pollutants we are looking for are R and S(with alkyl benzene sulfonic acid as the dominant agent),bentonite has a better performance than kaolinite in terms of adsorption and subsequently pollution *** the polluting fluid contains MgCl_(2) ions in the exact salinity values,the adsorption amount and soil pollution control will be higher for both adsorbent clays than if our fluid has NaCl *** study's findings have a wide range of applications in surfactant flooding designs,surfactant adsorption optimization,and can be generalized to other detergent types.

关键词： EOR Adsorption Clay Bentonite Kaolinite Soil pollution Surfactant Immersion test Washburn test Salinity