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Machine learning with active pharmaceutical ingredient/polymer interaction mechanism:Prediction for complex phase behaviors of pharmaceuticals and formulations 被引量:2
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作者 Kai Ge Yiping Huang Yuanhui Ji 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2024年第2期263-272,共10页
The high throughput prediction of the thermodynamic phase behavior of active pharmaceutical ingredients(APIs)with pharmaceutically relevant excipients remains a major scientific challenge in the screening of pharmaceu... The high throughput prediction of the thermodynamic phase behavior of active pharmaceutical ingredients(APIs)with pharmaceutically relevant excipients remains a major scientific challenge in the screening of pharmaceutical formulations.In this work,a developed machine-learning model efficiently predicts the solubility of APIs in polymers by learning the phase equilibrium principle and using a few molecular descriptors.Under the few-shot learning framework,thermodynamic theory(perturbed-chain statistical associating fluid theory)was used for data augmentation,and computational chemistry was applied for molecular descriptors'screening.The results showed that the developed machine-learning model can predict the API-polymer phase diagram accurately,broaden the solubility data of APIs in polymers,and reproduce the relationship between API solubility and the interaction mechanisms between API and polymer successfully,which provided efficient guidance for the development of pharmaceutical formulations. 展开更多
关键词 Multi-task machine learning Density functional theory Hydrogen bond interaction MISCIBILITY SOLUBILITY
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High‑Entropy Layered Oxide Cathode Enabling High‑Rate for Solid‑State Sodium‑Ion Batteries 被引量:2
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作者 Tianxun Cai Mingzhi Cai +5 位作者 Jinxiao Mu Siwei Zhao Hui Bi Wei Zhao Wujie Dong Fuqiang Huang 《Nano-Micro Letters》 SCIE EI CAS CSCD 2024年第1期160-171,共12页
Na-ion O3-type layered oxides are prospective cathodes for Na-ion batteries due to high energy density and low-cost.Nevertheless,such cathodes usually suffer from phase transitions,sluggish kinetics and air instabilit... Na-ion O3-type layered oxides are prospective cathodes for Na-ion batteries due to high energy density and low-cost.Nevertheless,such cathodes usually suffer from phase transitions,sluggish kinetics and air instability,making it difficult to achieve high performance solid-state sodium-ion batteries.Herein,the high-entropy design and Li doping strategy alleviate lattice stress and enhance ionic conductivity,achieving high-rate performance,air stability and electrochemically thermal stability for Na_(0.95)Li_(0.06)Ni_(0.25)Cu_(0.05)Fe_(0.15)Mn_(0.49)O_(2).This cathode delivers a high reversible capacity(141 mAh g^(−1)at 0.2C),excellent rate capability(111 mAh g^(−1)at 8C,85 mAh g^(−1)even at 20C),and long-term stability(over 85%capacity retention after 1000 cycles),which is attributed to a rapid and reversible O3–P3 phase transition in regions of low voltage and suppresses phase transition.Moreover,the compound remains unchanged over seven days and keeps thermal stability until 279℃.Remarkably,the polymer solid-state sodium battery assembled by this cathode provides a capacity of 92 mAh g^(−1)at 5C and keeps retention of 96%after 400 cycles.This strategy inspires more rational designs and could be applied to a series of O3 cathodes to improve the performance of solid-state Na-ion batteries. 展开更多
关键词 High-entropy High-rate performance Li-TM interaction Air stability O3 layered oxide cathode
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Design of multifunctional polymeric binders in silicon anodes for lithium‐ion batteries 被引量:2
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作者 Masytha Nuzula Ramdhiny Ju‐Won Jeon 《Carbon Energy》 SCIE EI CAS CSCD 2024年第4期140-163,共24页
Silicon(Si)is a promising anode material for lithium‐ion batteries(LIBs)owing to its tremendously high theoretical storage capacity(4200 mAh g−1),which has the potential to elevate the energy of LIBs.However,Si anode... Silicon(Si)is a promising anode material for lithium‐ion batteries(LIBs)owing to its tremendously high theoretical storage capacity(4200 mAh g−1),which has the potential to elevate the energy of LIBs.However,Si anodes exhibit severe volume change during lithiation/delithiation processes,resulting in anode pulverization and delamination with detrimental growth of solid electrolyte interface layers.As a result,the cycling stability of Si anodes is insufficient for commercialization in LIBs.Polymeric binders can play critical roles in Si anodes by affecting their cycling stability,although they occupy a small portion of the electrodes.This review introduces crucial factors influencing polymeric binders'properties and the electrochemical performance of Si anodes.In particular,we emphasize the structure–property relationships of binders in the context of molecular design strategy,functional groups,types of interactions,and functionalities of binders.Furthermore,binders with additional functionalities,such as electrical conductivity and self‐healability,are extensively discussed,with an emphasis on the binder design principle. 展开更多
关键词 CONDUCTIVITY lithium‐ion batteries molecular interactions polymeric binders self‐healability Si anodes
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Investigating the impact of dynamic structural changes of Au/rutile catalysts on the catalytic activity of CO oxidation 被引量:1
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作者 Xiaochun Hu Qianwenhao Fan +9 位作者 Mingwu Tan Yuqing Luo Xianyue Wu Manoel Y.Manuputty Jie Ding Tej S.Choksi Markus Kraft Rong Xu Zhiqiang Sun Wen Liu 《Carbon Energy》 SCIE EI CAS CSCD 2024年第4期222-232,共11页
The surface properties of oxidic supports and their interaction with the supported metals play critical roles in governing the catalytic activities of oxide‐supported metal catalysts.When metals are supported on redu... The surface properties of oxidic supports and their interaction with the supported metals play critical roles in governing the catalytic activities of oxide‐supported metal catalysts.When metals are supported on reducible oxides,dynamic surface reconstruction phenomena,including strong metal–support interaction(SMSI)and oxygen vacancy formation,complicate the determination of the structural–functional relationship at the active sites.Here,we performed a systematic investigation of the dynamic behavior of Au nanocatalysts supported on flame‐synthesized TiO_(2),which takes predominantly a rutile phase,using CO oxidation above room temperature as a probe reaction.Our analysis conclusively elucidated a negative correlation between the catalytic activity of Au/TiO_(2) and the oxygen vacancy at the Au/TiO_(2) interface.Although the reversible formation and retracting of SMSI overlayers have been ubiquitously observed on Au/TiO_(2) samples,the catalytic consequence of SMSI remains inconclusive.Density functional theory suggests that the electron transfer from TiO_(2) to Au is correlated to the presence of the interfacial oxygen vacancies,retarding the catalytic activation of CO oxidation. 展开更多
关键词 CO oxidation electronic metal-support interactions flame‐synthesis metal-support interactions oxygen vacancy strong metal-support interaction
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Importance of oxygen-containing functionalities and pore structures of biochar in catalyzing pyrolysis of homologous poplar 被引量:1
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作者 Li Qiu Chao Li +6 位作者 Shu Zhang Shuang Wang Bin Li Zhenhua Cui Yonggui Tang Obid Tursunov Xun Hu 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2024年第1期200-211,共12页
Biochar and bio-oil are produced simultaneously in one pyrolysis process,and they inevitably contact and may interact,influencing the composition of bio-oil and modifying the structure of biochar.In this sense,biochar... Biochar and bio-oil are produced simultaneously in one pyrolysis process,and they inevitably contact and may interact,influencing the composition of bio-oil and modifying the structure of biochar.In this sense,biochar is an inherent catalyst for pyrolysis.In this study,in order to investigate the influence of functionalities and pore structures of biochar on its capability for catalyzing the conversion of homologous volatiles in bio-oil,three char catalysts(600C,800C,and 800AC)produced via pyrolysis of poplar wood at 600 or 800℃or activated at 800℃,were used for catalyzing pyrolysis of homologous poplar wood at 600℃,respectively.The results indicated that the 600C catalyst was more active than 800C and 800AC for catalyzing cracking of volatiles to form more gas(yield increase by 40.2%)and aromatization of volatiles to form more light or heavy phenolics,due to its abundant oxygen-containing functionalities acting as active sites.The developed pores of the 800AC showed no such catalytic effect but could trap some volatiles and allow their further conversion via sufficient aromatization.Nevertheless,the interaction with the volatiles consumed oxygen on 600C(decrease by 50%),enhancing the aromatic degree and increasing thermal stability.The dominance of deposition of carbonaceous material of a very aromatic nature over 800C and 800AC resulted in net weight gain and blocked micropores but formed additional macropores.The in situ diffuse reflectance infrared Fourier transform spectroscopy characterization of the catalytic pyrolysis indicated superior activity of 600C for removal of -OH,while conversion of the intermediates bearing C=O was enhanced over all the char catalysts. 展开更多
关键词 Poplar wood Catalytic pyrolysis Char catalyst Volatile-char interaction BIO-OIL
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Valence electronic engineering of superhydrophilic Dy-evoked Ni-MOF outperforming RuO_(2) for highly efficient electrocatalytic oxygen evolution 被引量:1
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作者 Zhiyang Huang Miao Liao +6 位作者 Shifan Zhang Lixia Wang Mingcheng Gao Zuyang Luo Tayirjan Taylor Isimjan Bao Wang Xiulin Yang 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2024年第3期244-252,I0007,共10页
Tackling the problem of poor conductivity and catalytic stability of pristine metal-organic frameworks(MOFs) is crucial to improve their oxygen evolution reaction(OER) performance.Herein,we introduce a novel strategy ... Tackling the problem of poor conductivity and catalytic stability of pristine metal-organic frameworks(MOFs) is crucial to improve their oxygen evolution reaction(OER) performance.Herein,we introduce a novel strategy of dysprosium(Dy) doping,using the unique 4f orbitals of this rare earth element to enhance electrocatalytic activity of MOFs.Our method involves constructing Dy-doped Ni-MOF(Dy@Ni-MOF) nanoneedles on carbon cloth via a Dy-induced valence electronic perturbation approach.Experiments and density functional theory(DFT) calculations reveal that Dy doping can effectively modify the electronic structure of the Ni active centers and foster a strong electronic interaction between Ni and Dy.The resulting benefits include a reduced work function and a closer proximity of the d-band center to the Fermi level,which is conducive to improving electrical conductivity and promoting the adsorption of oxygen-containing intermediates.Furthermore,the Dy@Ni-MOF achieves superhydrophilicity,ensuring effective electrolyte contact and thus accelerating reaction kinetics,Ex-situ and in-situ analysis results manifest Dy_(2)O_(3)/NiOOH as the actual active species.Therefore,Dy@Ni-MOF shows impressive OER performance,significantly surpassing Ni-MOF.Besides,the overall water splitting device with Dy@NiMOF as an anode delivers a low cell voltage of 1.51 V at 10 mA cm^(-2) and demonstrates long-term stability for 100 h,positioning it as a promising substitute for precious metal catalysts. 展开更多
关键词 Dy@Ni-MOF Dy incorporation Electronic interaction SUPERHYDROPHILICITY Oxygen evolution reaction
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Theory for Charge Density Wave and Orbital-Flux State in Antiferromagnetic Kagome Metal FeGe 被引量:1
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作者 马海洋 殷嘉鑫 +1 位作者 M.Zahid Hasan 刘健鹏 《Chinese Physics Letters》 SCIE EI CAS CSCD 2024年第4期90-104,共15页
We theoretically study the charge order and orbital magnetic properties of a new type of antiferromagnetic kagome metal FeGe.Based on first-principles density functional theory calculations,we study the electronic str... We theoretically study the charge order and orbital magnetic properties of a new type of antiferromagnetic kagome metal FeGe.Based on first-principles density functional theory calculations,we study the electronic structures,Fermi-surface quantum fluctuations,as well as phonon properties of the antiferromagnetic kagome metal FeGe.It is found that charge density wave emerges in such a system due to a subtle cooperation between electron-electron interactions and electron–phonon couplings,which gives rise to an unusual scenario of interaction-triggered phonon instabilities,and eventually yields a charge density wave(CDW)state.We further show that,in the CDW phase,the ground-state current density distribution exhibits an intriguing star-of-David pattern,leading to flux density modulation.The orbital fluxes(or current loops)in this system emerge as a result of the subtle interplay between magnetism,lattice geometries,charge order,and spin-orbit coupling(SOC),which can be described by a simple,yet universal,tight-binding theory including a Kane-Mele-type SOC term and a magnetic exchange interaction.We further study the origin of the peculiar step-edge states in FeGe,which sheds light on the topological properties and correlation effects in this new type of kagome antiferromagnetic material. 展开更多
关键词 interaction PHONON ORBITAL
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Recent advances in stretchable triboelectric nanogenerators for use in wearable bioelectronic devices 被引量:1
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作者 Yaling Wang Pengcheng Zhu +2 位作者 Yue Sun Pan Li Yanchao Mao 《Bio-Design and Manufacturing》 SCIE EI CAS CSCD 2024年第4期566-590,共25页
Wearable bioelectronic devices have the capacity for real-time human health monitoring,the provision of tailored services,and natural interaction with smart devices.However,these wearable bioelectronic devices rely on... Wearable bioelectronic devices have the capacity for real-time human health monitoring,the provision of tailored services,and natural interaction with smart devices.However,these wearable bioelectronic devices rely on conventional rigid batteries that are frequently charged or replaced and are incompatible with the skin,leading to a discontinuity in complex therapeutic tasks related to human health monitoring and human-machine interaction.Stretchable triboelectric nanogenerator(TENG)is a high-efficiency energy harvesting technology that converts mechanical into electrical energy,effectively powering wearable bioelectronic devices.This study comprehensively overviews recent advances in stretchable TENG for use in wearable bioelectronic devices.The working mechanism of stretchable TENG is initially explained.A comprehensive discussion presents the approaches for fabricating stretchable TENG,including the design of stretchable structures and the selection of stretchable materials.Furthermore,applications of wearable bioelectronic devices based on stretchable TENG in human health monitoring(body movements,pulse,and respiration)and human-machine interaction(touch panels,machine control,and virtual reality)are introduced.Ultimately,the challenges and developmental trends regarding wearable bioelectronic devices based on stretchable TENG are elaborated. 展开更多
关键词 STRETCHABLE Triboelectric nanogenerators Structure Human health monitoring Human-machine interaction
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Motion Planning for Autonomous Driving with Real Traffic Data Validation 被引量:1
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作者 Wenbo Chu Kai Yang +1 位作者 Shen Li Xiaolin Tang 《Chinese Journal of Mechanical Engineering》 SCIE EI CAS CSCD 2024年第1期74-86,共13页
Accurate trajectory prediction of surrounding road users is the fundamental input for motion planning,which enables safe autonomous driving on public roads.In this paper,a safe motion planning approach is proposed bas... Accurate trajectory prediction of surrounding road users is the fundamental input for motion planning,which enables safe autonomous driving on public roads.In this paper,a safe motion planning approach is proposed based on the deep learning-based trajectory prediction method.To begin with,a trajectory prediction model is established based on the graph neural network(GNN)that is trained utilizing the INTERACTION dataset.Then,the validated trajectory prediction model is used to predict the future trajectories of surrounding road users,including pedestrians and vehicles.In addition,a GNN prediction model-enabled motion planner is developed based on the model predictive control technique.Furthermore,two driving scenarios are extracted from the INTERACTION dataset to validate and evaluate the effectiveness of the proposed motion planning approach,i.e.,merging and roundabout scenarios.The results demonstrate that the proposed method can lower the risk and improve driving safety compared with the baseline method. 展开更多
关键词 Trajectory prediction Graph neural network Motion planning INTERACTION dataset
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Tuning interface mechanism of FeCo alloy embedded N,S-codoped carbon substrate for rechargeable Zn-air battery 被引量:1
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作者 Hui Chang Lulu Zhao +4 位作者 Shan Zhao Zong-Lin Liu Peng-Fei Wang Ying Xie Ting-Feng Yi 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2024年第6期400-410,I0010,共12页
The interface mechanism between catalyst and carbon substrate has been the focus of research.In this paper,the FeCo alloy embedded N,S co-doped carbon substrate bifunctional catalyst(FeCo/S-NC)is obtained by a simple ... The interface mechanism between catalyst and carbon substrate has been the focus of research.In this paper,the FeCo alloy embedded N,S co-doped carbon substrate bifunctional catalyst(FeCo/S-NC)is obtained by a simple one-step pyrolysis strategy.The experimental results and density functional theory(DFT)calculation show that the formation of FeCo alloy is conducive to promoting electron transfer,and the introduction of S atom can enhance the interaction between FeCo alloy and carbon substrate,thus inhibiting the migration and agglomeration of particles on the surface of carbon material.The FeCo/SNC catalysts show outstanding performance for oxygen reduction reaction(ORR)and oxygen evolution reaction(OER).FeCo/S-NC shows a high half-wave potential(E_(1/2)=0.8823 V)for ORR and a low overpotential at 10 mA cm^(-2)(E_(j=10)=299 mV)for OER.In addition,compared with Pt/C+RuO_(2) assembled Zn-air battery(ZAB),the FeCo/S-NC assembled ZAB exhibits a larger power density(198.8 mW cm^(-2)),a higher specific capacity(786.1 mA h g_(zn)~(-1)),and ultra-stable cycle performance.These results confirm that the optimized composition and the interfacial interaction between catalyst and carbon substrate synergistically enhance the electrochemical performance. 展开更多
关键词 FeCo alloy N S co-doped carbon DFT calculation Zn-air batteries Interfacial interaction
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Upregulated lncRNA PRNT promotes progression and oxaliplatin resistance of colorectal cancer cells by regulating HIPK2 transcription 被引量:2
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作者 Sai-Nan Li Shan Yang +5 位作者 Hao-Qi Wang Tian-Li Hui Meng Cheng Xi Zhang Bao-Kun Li Gui-Ying Wang 《World Journal of Gastrointestinal Oncology》 SCIE 2024年第4期1564-1577,共14页
BACKGROUND Colorectal cancer(CRC)is the third most common cancer and a significant cause of cancer-related mortality globally.Resistance to chemotherapy,especially during CRC treatment,leads to reduced effectiveness o... BACKGROUND Colorectal cancer(CRC)is the third most common cancer and a significant cause of cancer-related mortality globally.Resistance to chemotherapy,especially during CRC treatment,leads to reduced effectiveness of drugs and poor patient outcomes.Long noncoding RNAs(lncRNAs)have been implicated in various pathophysiological processes of tumor cells,including chemotherapy resistance,yet the roles of many lncRNAs in CRC remain unclear.AIM To identify and analyze the lncRNAs involved in oxaliplatin resistance in CRC and to understand the underlying molecular mechanisms influencing this resistance.METHODS Gene Expression Omnibus datasets GSE42387 and GSE30011 were reanalyzed to identify lncRNAs and mRNAs associated with oxaliplatin resistance.Various bioinformatics tools were employed to elucidate molecular mechanisms.The expression levels of lncRNAs and mRNAs were assessed via quantitative reverse transcription-polymerase chain reaction.Functional assays,including MTT,wound healing,and Transwell,were conducted to investigate the functional implications of lncRNA alterations.Interactions between lncRNAs and trans-cription factors were examined using RIP and luciferase reporter assays,while Western blotting was used to confirm downstream pathways.Additionally,a xenograft mouse model was utilized to study the in vivo effects of lncRNAs on chemotherapy resistance.RESULTS LncRNA prion protein testis specific(PRNT)was found to be upregulated in oxaliplatin-resistant CRC cell lines and negatively correlated with homeodomain interacting protein kinase 2(HIPK2)expression.PRNT was demonstrated to sponge transcription factor zinc finger protein 184(ZNF184),which in turn could regulate HIPK2 expression.Altered expression of PRNT influenced CRC cell sensitivity to oxaliplatin,with overexpression leading to decreased sensitivity and decreased expression reducing resistance.Both RIP and luciferase reporter assays indicated that ZNF184 and HIPK2 are targets of PRNT.The PRNT/ZNF184/HIPK2 axis was implicated in promoting CRC progression and oxaliplatin resistance both in vitro and in vivo.CONCLUSION The study concludes that PRNT is upregulated in oxaliplatin-resistant CRC cells and modulates the expression of HIPK2 by sponging ZNF184.This regulatory mechanism enhances CRC progression and resistance to oxaliplatin,positioning PRNT as a promising therapeutic target for CRC patients undergoing oxaliplatin-based chemotherapy. 展开更多
关键词 Colorectal cancer Oxaliplatin resistance Prion protein testis specific Zinc finger protein 184 Homeodomain interacting protein kinase 2
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Research progress on the water vapor channel within the Yarlung Zsangbo Grand Canyon, China 被引量:1
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作者 Xuelong Chen Yajing Liu +9 位作者 Yaoming Ma Xiangde Xu Xin Xu Luhan Li Dianbin Cao Qiang Zhang Gaili Wang Maoshan Li Siqiong Luo Xin Wang 《Atmospheric and Oceanic Science Letters》 CSCD 2024年第5期10-15,共6页
The Second Tibetan Plateau Scientific Expedition and Research Program tasked a research team with the“Investigation of the water vapor channel of the Yarlung Zsangbo Grand Canyon(INVC)”in the southeastern Tibetan Pl... The Second Tibetan Plateau Scientific Expedition and Research Program tasked a research team with the“Investigation of the water vapor channel of the Yarlung Zsangbo Grand Canyon(INVC)”in the southeastern Tibetan Plateau(TP).This paper summarizes the scientific achievements obtained from the data collected by the INVC observation network and highlights the progress in investigating the development of heavy rainfall events associated with water vapor changes.The rain gauge network of the INVC can represent the impacts of the Yarlung Zsangbo Grand Canyon(YGC)topography on precipitation at the hourly scale.The microphysical characteristics of the precipitation in the YGC are different than those in the lowland area.The GPM-IMERG(Integrated MultisatellitE Retrievals for Global Precipitation Measurement)satellite precipitation data for the YGC region should be calibrated before they are used.The meridional water vapor flux through the YGC is more important than the zonal flux for the precipitation over the southeastern TP.The decreased precipitation around the YGC region is partly due to the decreased meridional water vapor flux passing through the YGC.High-resolution numerical models can benefit precipitation forecasting in this region by using a combination of specific schemes that capture the valley wind and water vapor flux along the valley floor. 展开更多
关键词 Water vapor channel Land-air interaction Mountian meteorology Extreme rainfall Observation network
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Boosting Fischer-Tropsch Synthesis via Tuning of N Dopants in TiO_(2)@CN-Supported Ru Catalysts 被引量:1
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作者 Xincheng Li Yunhao Liu +10 位作者 Dejian Zhao Shuaishuai Lyu Jingwei Ye Xiaoshen Li Peipei Wu Ye Tian Yingtian Zhang Tong Ding Song Song Qingpeng Cheng Xingang Li 《Transactions of Tianjin University》 EI CAS 2024年第1期90-102,共13页
Nitrogen(N)-doped carbon materials as metal catalyst supports have attracted signifi cant attention,but the eff ect of N dopants on catalytic performance remains unclear,especially for complex reaction processes such ... Nitrogen(N)-doped carbon materials as metal catalyst supports have attracted signifi cant attention,but the eff ect of N dopants on catalytic performance remains unclear,especially for complex reaction processes such as Fischer-Tropsch synthesis(FTS).Herein,we engineered ruthenium(Ru)FTS catalysts supported on N-doped carbon overlayers on TiO_(2)nanoparticles.By regulating the carbonization temperatures,we successfully controlled the types and contents of N dopants to identify their impacts on metal-support interactions(MSI).Our fi ndings revealed that N dopants establish a favorable surface environment for electron transfer from the support to the Ru species.Moreover,pyridinic N demonstrates the highest electron-donating ability,followed by pyrrolic N and graphitic N.In addition to realizing excellent catalytic stability,strengthening the interaction between Ru sites and N dopants increases the Ru^(0)/Ru^(δ+)ratios to enlarge the active site numbers and surface electron density of Ru species to enhance the strength of adsorbed CO.Consequently,it improves the catalyst’s overall performance,encompassing intrinsic and apparent activities,as well as its ability for carbon chain growth.Accordingly,the as-synthesized Ru/TiO_(2)@CN-700 catalyst with abundant pyridine N dopants exhibits a superhigh C_(5+)time yield of 219.4 mol CO/(mol Ru·h)and C_(5+)selectivity of 85.5%. 展开更多
关键词 Fischer-Tropsch synthesis N-doped carbon materials Ruthenium catalyst Pyridinic N Metal-N interaction
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Electrostatic Interaction-directed Construction of Hierarchical Nanostructured Carbon Composite with Dual Electrical Conductive Networks for Zinc-ion Hybrid Capacitors with Ultrastability 被引量:1
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作者 Changyu Leng Zongbin Zhao +5 位作者 Xuzhen Wang Yuliya V.Fedoseeva Lyubov G.Bulusheva Alexander V.Okotrub Jian Xiao Jieshan Qiu 《Energy & Environmental Materials》 SCIE EI CAS CSCD 2024年第1期184-192,共9页
Metal-organic framework(MOF)-derived carbon composites have been considered as the promising materials for energy storage.However,the construction of MOF-based composites with highly controllable mode via the liquid-l... Metal-organic framework(MOF)-derived carbon composites have been considered as the promising materials for energy storage.However,the construction of MOF-based composites with highly controllable mode via the liquid-liquid synthesis method has a great challenge because of the simultaneous heterogeneous nucleation on substrates and the self-nucleation of individual MOF nanocrystals in the liquid phase.Herein,we report a bidirectional electrostatic generated self-assembly strategy to achieve the precisely controlled coatings of single-layer nanoscale MOFs on a range of substrates,including carbon nanotubes(CNTs),graphene oxide(GO),MXene,layered double hydroxides(LDHs),MOFs,and SiO_(2).The obtained MOF-based nanostructured carbon composite exhibits the hierarchical porosity(V_(meso)/V_(micro)∶2.4),ultrahigh N content of 12.4 at.%and"dual electrical conductive networks."The assembled aqueous zinc-ion hybrid capacitor(ZIC)with the prepared nanocarbon composite as a cathode shows a high specific capacitance of 236 F g^(-1)at 0.5 A g^(-1),great rate performance of 98 F g^(-1)at 100 A g^(-1),and especially,an ultralong cycling stability up to 230000 cycles with the capacitance retention of 90.1%.This work develops a repeatable and general method for the controlled construction of MOF coatings on various functional substrates and further fabricates carbon composites for ZICs with ultrastability. 展开更多
关键词 carbon composite electrostatic interaction metal-organic framework coating SELF-ASSEMBLY zinc-ion hybrid capacitor
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Stable Cycling of All-Solid-State Lithium Metal Batteries Enabled by Salt Engineering of PEO-Based Polymer Electrolytes 被引量:1
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作者 Lujuan Liu Tong Wang +6 位作者 Li Sun Tinglu Song Hao Yan Chunli Li Daobin Mu Jincheng Zheng Yang Dai 《Energy & Environmental Materials》 SCIE EI CAS CSCD 2024年第2期67-74,共8页
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 incompatibi... 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 cathodes.Therefore,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 voltage.We 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 baseline.Also,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℃. 展开更多
关键词 all-solid-state battery high voltage li-ion conductivity molecular interaction poly(ethylene oxide)
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Combined Promoting Effects of Specific Organic Functional Groups and Alumina Surface Characteristics for the Design of a Highly Efficient NiMo/Al_(2)O_(3) Hydrodesulfurization Catalyst 被引量:1
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作者 Li Huifeng Li Mingfeng +2 位作者 Zhang Le Wang Wei Nie Hong 《China Petroleum Processing & Petrochemical Technology》 SCIE CAS CSCD 2024年第1期1-11,共11页
To prepare a highly efficient NiMo/Al_(2)O_(3) hydrodesulfurization catalyst,the combined effects of specific organic functional groups and alumina surface characteristics were investigated.First,the correlation betwe... To prepare a highly efficient NiMo/Al_(2)O_(3) hydrodesulfurization catalyst,the combined effects of specific organic functional groups and alumina surface characteristics were investigated.First,the correlation between the surface characteristics of four different alumina and the existing Mo species states was established.It was found that the Mo equilibrium adsorption capacity can be used as a specific descriptor to quantitatively evaluate the changes in surface characteristics of different alumina.A lower Mo equilibrium adsorption capacity for alumina means weaker metal-support interaction and the loaded Mo species are easier to transform into MoS2.However,the Mo-O-Al bonds still exist at the metal-support interface.The introduction of cationic surfactant hecadecyl trimethyl ammonium bromide(CTAB)can further improve Mo species dispersion through electrostatic attraction with Mo anions and interaction of its alkyl chain with the alumina surface;meanwhile,the introduction of ethylenediamine tetraacetic acid(EDTA)can complex with Ni ions to enhance the Ni-promoting effect on Mo.Therefore,the NiMo catalyst designed using alumina with lower Mo equilibrium adsorption capacity and the simultaneous addition of EDTA and CTAB exhibits the highest hydrodesulfurization activity for 4,6-dimethyl dibenzothiophene because of its proper metal-support interaction and more well-dispersed Ni-Mo-S active phases. 展开更多
关键词 ALUMINA Mo equilibrium adsorption capacity organic functional groups metal-support interaction HYDRODESULFURIZATION
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Stability analysis of longwall top-coal caving face in extra-thick coal seams based on an innovative numerical hydraulic support model 被引量:1
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作者 Jun Guo Wenbo Huang +7 位作者 Guorui Feng Jinwen Bai Lirong Li Zi Wang Luyang Yu Xiaoze Wen Jie Zhang Wenming Feng 《International Journal of Mining Science and Technology》 SCIE EI CAS CSCD 2024年第4期491-505,共15页
The relationship between support and surrounding rock is of great significance to the control of surrounding rock in mining process.In view of the fact that most of the existing numerical simulation methods construct ... The relationship between support and surrounding rock is of great significance to the control of surrounding rock in mining process.In view of the fact that most of the existing numerical simulation methods construct virtual elements and stress servo control to approximately replace the hydraulic support problem,this paper establishes a new numerical model of hydraulic support with the same working characteristics as the actual hydraulic support by integrating numerical simulation software Rhino,Griddle and FLAC3D,which can realize the simulation of different working conditions.Based on this model,the influence mechanism of the supporting strength of hydraulic support on surrounding rock stress regulation and coal stability in front of the top coal caving face in extra thick coal seam were researched.Firstly,under different support intensity,the abutment pressure of the bearing coal and the coal in front of it presents the “three-stage”evolution characteristics.The influence range of support intensity is 15%–30%.Secondly,1.5 MPa is the upper limit of impact that the support strength can have on the front coal failure area.Thirdly,within a displacement range of 2.76 m from the coal wall,a support strength of1.5 MPa provides optimal control of the horizontal displacement of the coal. 展开更多
关键词 Extremely thick coal seam Fully mechanized top coal caving Support strength Support-surrounding rock interaction
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A particle-resolved heat-particle-fluid coupling model by DEM-IMB-LBM 被引量:1
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作者 Ming Xia Jinlong Fu +2 位作者 Y.T.Feng Fengqiang Gong Jin Yu 《Journal of Rock Mechanics and Geotechnical Engineering》 SCIE CSCD 2024年第6期2267-2281,共15页
Multifield coupling is frequently encountered and also an active area of research in geotechnical engineering.In this work,a particle-resolved direct numerical simulation(PR-DNS)technique is extended to simulate parti... Multifield coupling is frequently encountered and also an active area of research in geotechnical engineering.In this work,a particle-resolved direct numerical simulation(PR-DNS)technique is extended to simulate particle-fluid interaction problems involving heat transfer at the grain level.In this extended technique,an immersed moving boundary(IMB)scheme is used to couple the discrete element method(DEM)and lattice Boltzmann method(LBM),while a recently proposed Dirichlet-type thermal boundary condition is also adapted to account for heat transfer between fluid phase and solid particles.The resulting DEM-IBM-LBM model is robust to simulate moving curved boundaries with constant temperature in thermal flows.To facilitate the understanding and implementation of this coupled model for non-isothermal problems,a complete list is given for the conversion of relevant physical variables to lattice units.Then,benchmark tests,including a single-particle sedimentation and a two-particle drafting-kissing-tumbling(DKT)simulation with heat transfer,are carried out to validate the accuracy of our coupled technique.To further investigate the role of heat transfer in particle-laden flows,two multiple-particle problems with heat transfer are performed.Numerical examples demonstrate that the proposed coupling model is a promising high-resolution approach for simulating the heat-particle-fluid coupling at the grain level. 展开更多
关键词 Particle-fluid interaction Heat transfer Discrete element method(DEM) Lattice Boltzmann method(LBM) Dirichlet-type thermal boundary Direct numerical simulation
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ST-Map:an Interactive Map for Discovering Spatial and Temporal Patterns in Bibliographic Data 被引量:1
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作者 ZUO Chenyu XU Yifan +1 位作者 DING Lingfang MENG Liqiu 《Journal of Geodesy and Geoinformation Science》 CSCD 2024年第1期3-15,共13页
Getting insight into the spatiotemporal distribution patterns of knowledge innovation is receiving increasing attention from policymakers and economic research organizations.Many studies use bibliometric data to analy... Getting insight into the spatiotemporal distribution patterns of knowledge innovation is receiving increasing attention from policymakers and economic research organizations.Many studies use bibliometric data to analyze the popularity of certain research topics,well-adopted methodologies,influential authors,and the interrelationships among research disciplines.However,the visual exploration of the patterns of research topics with an emphasis on their spatial and temporal distribution remains challenging.This study combined a Space-Time Cube(STC)and a 3D glyph to represent the complex multivariate bibliographic data.We further implemented a visual design by developing an interactive interface.The effectiveness,understandability,and engagement of ST-Map are evaluated by seven experts in geovisualization.The results suggest that it is promising to use three-dimensional visualization to show the overview and on-demand details on a single screen. 展开更多
关键词 space-time cube bibliographic data spatiotemporal analysis user study interactive map
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RNA sequencing of exosomes secreted by fibroblast and Schwann cells elucidates mechanisms underlying peripheral nerve regeneration 被引量:1
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作者 Xinyang Zhou Yehua Lv +8 位作者 Huimin Xie Yan Li Chang Liu Mengru Zheng Ronghua Wu Songlin Zhou Xiaosong Gu Jingjing Li Daguo Mi 《Neural Regeneration Research》 SCIE CAS CSCD 2024年第8期1812-1821,共10页
Exosomes exhibit complex biological functions and mediate a variety of biological processes,such as promoting axonal regeneration and functional recove ry after injury.Long non-coding RNAs(IncRNAs)have been reported t... Exosomes exhibit complex biological functions and mediate a variety of biological processes,such as promoting axonal regeneration and functional recove ry after injury.Long non-coding RNAs(IncRNAs)have been reported to play a crucial role in axonal regeneration.Howeve r,the role of the IncRNA-microRNAmessenger RNA(mRNA)-competitive endogenous RNA(ceRNA)network in exosome-mediated axonal regeneration remains unclear.In this study,we performed RNA transcriptome sequencing analysis to assess mRNA expression patterns in exosomes produced by cultured fibroblasts(FC-EXOs)and Schwann cells(SCEXOs).Diffe rential gene expression analysis,Gene Ontology analysis,Kyoto Encyclopedia of Genes and Genomes analysis,and protein-protein intera ction network analysis were used to explo re the functions and related pathways of RNAs isolated from FC-EXOs and SC-EXOs.We found that the ribosome-related central gene Rps5 was enriched in FC-EXOs and SC-EXOs,which suggests that it may promote axonal regeneration.In addition,using the miRWalk and Starbase prediction databases,we constructed a regulatory network of ceRNAs targeting Rps5,including 27 microRNAs and five IncRNAs.The ceRNA regulatory network,which included Ftx and Miat,revealed that exsosome-derived Rps5 inhibits scar formation and promotes axonal regeneration and functional recovery after nerve injury.Our findings suggest that exosomes derived from fibro blast and Schwann cells could be used to treat injuries of peripheral nervous system. 展开更多
关键词 ceRNA network EXOSOMES fibroblast cells Gene Ontology(GO) Kyoto Encyclopedia of Genes and Genomes(KEGG) protein-protein interaction(PPI)networks RNA-seq Schwann cells
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