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Mechanistic insight into Cr(Ⅵ)retention by Si-containing ferrihydrite

Journal of Environmental Sciences 2024年第5期139卷 217-225页

作者： ying Hu Qiang Xue Honghan Chen Huaming Guo Kenneth C.Carroll song wang MOE Key Laboratory of Groundwater Circulation and Environmental Evolution School of Water Resources and EnvironmentChina University of Geosciences(Beijing)Beijing 100083China Beijing Key Laboratory of Water Resources and Environmental Engineering School of Water Resources and EnvironmentChina University of GeosciencesBeijing 100083China State Key Laboratory of Biogeology and Environmental Geology China University of GeosciencesBeijing 100083China Plant&Environmental Science New Mexico State UniversityNM 88003USA Institute of Theoretical Chemistry College of ChemistryJilin UniversityChangchun 130023China

Hexavalent chromium[Cr(Ⅵ)]causes serious harm to the environment due to its high toxicity,solubility,and mobility.Ferrihydrites(Fh)are the main adsorbent and trapping agent of Cr(Ⅵ)in soils and aquifers,and they usually coexist with silicate(Si),forming Si-containing ferrihydrite(Si-Fh)mixtures.However,the mechanism of Cr(Ⅵ)retention by Si-Fh mixtures is poorly understood.In this study,the behaviors and mechanisms of Cr(Ⅵ)adsorption onto Si-Fh with different Si/Fe molar ratios was investigated.Transmission electron microscope,Fourier transform infrared spectroscopy,X-ray diffraction,X-ray photoelectron spectroscopy,and other techniques were used to characterize Si-Fh and Cr(Ⅵ)-loading of Si-Fh.The results show that specific surface area of Si-Fh increases gradually with increasing Si/Fe ratios,but Cr(Ⅵ)adsorption on Si-Fh decreases with increasing Si/Fe ratios.This is because with an increase in Si/Fe molar ratio,the point of zero charge of Si-Fh gradually decreases and electrostatic repulsion between Si-Fh and Cr(Ⅵ)increases.However,the complexation of Cr(Ⅵ)is enhanced due to the increase in adsorbed hydroxyl(A-OH-)on Si-Fh with increasing Si/Fe molar ratio,which partly counteracts the effect of the electrostatic repulsion.Overall,the increase in the electrostatic repulsion has a greater impact on adsorption than the additional complexation with Si-Fh.Density functional theory calculation further supports this observation,showing the increases in electron variation of bonding atoms and reaction energies of inner spherical complexes with the increase in Si/Fe ratio.

关键词： Hexavalent chromium Ferrihydrite Si/Fe ratio Cr(Ⅵ)Adsorption

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Differentially-grown cobalt regulators cooperatively involved in the tandem catalysis for high-yield production of second amines

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Nano Research 2024年第4期17卷 2444-2450页

作者： Jinhui Xu Xiao wang ying wang Fei wang Lingling Zhang Wenjie Cui Shuyan song Hongjie Zhang State Key Laboratory of Rare Earth Resource Utilization Changchun Institute of Applied ChemistryChinese Academy of SciencesChangchun 130022China School of Applied Chemistry and Engineering University of Science and Technology of ChinaHefei 230026China Department of Chemistry Tsinghua UniversityBeijing 100084China

One-pot tandem catalysis has been regarded as one of the most atomic economic ways to produce secondary amines,the important platform molecules for chemical synthesis and pharmaceutical manufacture,but it is facing serious issues in overall efficiency.New promotional effects are highly desired for boosting the activity and regulating the selectivity of conventional tandem catalysts.In this work,we report a high-performance tandem catalyst with maximized synergistic effect among each counterpart by preciously manipulating the spatial structure,which involves the active CeO_(2)/Pt component as kernel,the densely-coated N-doped C(NC)layer as selectivity controller,and the differentially-grown Co species as catalytic performance regulators.Through comprehensive investigations,the unique growth mechanism and the promotion effect of Co regulators are clarified.Specifically,the surface-landed Co clusters(Cocs)are crucial to selectivity by altering the adsorption configuration of benzylideneaniline intermediates.Meanwhile,the inner Co particles(Cops)are essential for activity by denoting their electrons to neighboring Ptps.Benefiting from the unique promotion effect,a remarkably-improved catalytic efficiency(100%nitrobenzene conversion with 94%N-benzylaniline selectivity)is achieved at a relatively low temperature of 80℃,which is much better than that of CeO_(2)/Pt(100%nitrobenzene conversion with 12%N-benzylaniline selectivity)and CeO_(2)/Pt/NC(35%nitrobenzene conversion with 94%benzylideneaniline selectivity).

关键词： tandem catalysis CeO_(2) hierarchical structure heterogeneous catalyst dual-site materials

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Computed tomography-based radiomics diagnostic approach for differential diagnosis between early-and late-stage pancreatic ductal adenocarcinoma

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World Journal of Gastrointestinal Oncology 2024年第4期16卷 1256-1267页

作者： Shuai Ren Li-Chao Qian ying-ying Cao Marcus J Daniels Li-Na song ying Tian Zhong-Qiu wang Department of Radiology Jiangsu Province Hospital of Chinese MedicineAffiliated Hospital of Nanjing University of Chinese MedicineNanjing 210029Jiangsu ProvinceChina Department of Geratology Nanjing Hospital of Chinese Medicine Affiliated to Nanjing University of Chinese MedicineNanjing 210022Jiangsu ProvinceChina Department of Radiology NYU Langone HealthNew YorkNY 10016United States

BACKGROUND One of the primary reasons for the dismal survival rates in pancreatic ductal adenocarcinoma(PDAC)is that most patients are usually diagnosed at late stages.There is an urgent unmet clinical need to identify and develop diagnostic methods that could precisely detect PDAC at its earliest stages.METHODS A total of 71 patients with pathologically proved PDAC based on surgical resection who underwent contrast-enhanced computed tomography(CT)within 30 d prior to surgery were included in the study.Tumor staging was performed in accordance with the 8th edition of the American Joint Committee on Cancer staging system.Radiomics features were extracted from the region of interest(ROI)for each patient using Analysis Kit software.The most important and predictive radiomics features were selected using Mann-Whitney U test,univar-iate logistic regression analysis,and minimum redundancy maximum relevance(MRMR)method.Random forest(RF)method was used to construct the radiomics model,and 10-times leave group out cross-validation(LGOCV)method was used to validate the robustness and reproducibility of the model.RESULTS A total of 792 radiomics features(396 from late arterial phase and 396 from portal venous phase)were extracted from the ROI for each patient using Analysis Kit software.Nine most important and predictive features were selected using Mann-Whitney U test,univariate logistic regression analysis,and MRMR method.RF method was used to construct the radiomics model with the nine most predictive radiomics features,which showed a high discriminative ability with 97.7%accuracy,97.6%sensitivity,97.8%specificity,98.4%positive predictive value,and 96.8%negative predictive value.The radiomics model was proved to be robust and reproducible using 10-times LGOCV method with an average area under the curve of 0.75 by the average performance of the 10 newly built models.CONCLUSION The radiomics model based on CT could serve as a promising non-invasive method in differential diagnosis between early and late stage PDAC.

关键词： Pancreatic ductal adenocarcinoma Radiomics Computed tomography American Joint Committee on Cancer staging

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Trifluoromethyl enable high-performance single-emitter white organic light-emitting devices based on quinazoline acceptor

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Chinese Chemical Letters 2024年第4期35卷 442-446页

作者： Xiangan song Shaogang Shen Mengyao Lu ying wang Yong Zhang School of Materials Science and Engineering Harbin Institute of TechnologyHarbin 150001China Key Laboratory of Photochemical Conversion and Optoelectronic Materials and TIPC-CityU Joint Laboratory of Functional Materials and DeviceChinese Academy of SciencesTechnical Institute of Physics and ChemistryBeijing 100190China University of Chinese Academy of Sciences Beijing 100049China

Single-emitter white organic light-emitting diode(WOLED) based on small organic molecule exhibits great potential in simplifying fabrication process of WOLEDs. However, the design and synthesis of molecule for highly efficient single-emitter WOLED still remains a challenge. Herein, two asymmetric donor-acceptor-acceptor'(D-A-A') type molecule(PTZ-PQ-F and PTZ-PQ-CF3) are developed by employing trifluoromethyl(CF_(3)) or fluorine atom as secondary acceptor, which can exhibit white lighting with dual emission bands consisting of blue traditional fluorescence from quasi-axial(ax) conformer and orange thermally activated delayed fluorescence(TADF) from quasi-equatorial(eq) conformer. The introduction of CF_(3) into PTZ-PQ-CF3 greatly enhanced the photoluminescence quantum yield(PLQY) by suppressing the nonradiative deactivation. Owing to electron-inductive-effect of CF3, the “eq” conformer of PTZ-PQCF3 exhibits a much smaller ΔESTof 0.01 e V to realize more efficient reverse intersystem crossing(RISC)process, and then enhance the exciton utilization(nearly 100%) of the whole dual emission system. Consequently, single-emitter WOLEDs based on PTZ-PQ-CF3 show nearly standard white emission with EQE of 13.0% and CIE of(0.35, 0.36) in m CP host and show warm white emission with high EQE of 25.5%and CIE of(0.40, 0.47) in 35 Dcz PPy host, which are the best performance among reported single-emitter WOLEDs.

关键词： Single-emitter white organic light-emitting diode Conformational isomerism Thermally activated delayed fluorescence Trifluoromethyl Exciton utilization

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Mice with type I interferon signaling deficiency are prone to epilepsy upon HSV-1 infection

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Virologica Sinica 2024年第2期39卷 251-263页

作者： Wei Yang Chong-Yang Tang Dong-ying Fan Yi-song wang Pei-Gang wang Jing An Guo-Ming Luan Beijing Key Laboratory of Epilepsy Sanbo Brain HospitalCapital Medical UniversityBeijing100093China Beijing Institute for Brain Disorders Capital Medical UniversityBeijing100093China Department of Neurosurgery Epilepsy CenterSanbo Brain HospitalCapital Medical UniversityBeijing100093China Department of Microbiology School of Basic Medical SciencesCapital Medical UniversityBeijing100069China Chinese Institute for Brain Research Beijing102206China

Viral encephalitis continues to be a significant public health concern.In our previous study,we discovered a lower expression of antiviral factors,such as IFN-β,STING and IFI16,in the brain tissues of patients with Rasmussen's encephalitis(RE),a rare chronic neurological disorder often occurred in children,characterized by unihemispheric brain atrophy.Furthermore,a higher cumulative viral score of human herpes viruses(HHVs)was also found to have a significant positive correlation with the unihemispheric atrophy in RE.Type I IFNs(IFN-I)signaling is essential for innate anti-infection response by binding to IFN-α/βreceptor(IFNAR).In this study,we infected WT mice and IFNAR-deficient A6 mice with herpes simplex virus 1(HSV-1)via periocular injection to investigate the relationship between IFN-I signaling and HHVs-induced brain lesions.While all mice exhibited typical viral encephalitis lesions in their brains,HSV-induced epilepsy was only observed in A6 mice.The gene expression matrix,functional enrichment analysis and protein-protein interaction network revealed four gene models that were positively related with HSV-induced epilepsy.Additionally,ten key genes with the highest scores were identified.Taken together,these findings indicate that intact IFN-I signaling can effectively limit HHVs induced neural symptoms and brain lesions,thereby confirming the positive correlation between IFN-I signaling repression and brain atrophy in RE and other HHVs encephalitis.

关键词： IFN-I signaling Human herpes viruses(HHVs) Rasmussen's encephalitis(RE)

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METTL1 promotes colorectal cancer cell proliferation by attenuating CHEK2-induced G1/S phase arrest

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Genes & Diseases 2024年第2期11卷 579-581页

作者： Houxiang Jiang ying Liu Huibin song Jinquan Xia ying Tian Luolin wang Mingwei Li Zhenyu Xu Zhenglei Xu Chang Zou Department of Gastrointestinal Surgery The First Affiliated Hospital of Wannan Medical College (Yijishan Hospital of Wannan Medical College)WuhuAnhui 241001China Anhui Province Clinical Research Center for Critical Respiratory Medicine WuhuAnhui 241001China Department of Clinical Medical Research Center The Second Clinical Medical College (Shenzhen People's Hospital) of Jinan UniversityThe First Affiliated Hospital of Southern University of Science and TechnologyShenzhenGuangdong 518020China Integrated Chinese and Western Medicine Postdoctoral Research Station Jinan UniversityGuangzhouGuangdong 510632China School of Pharmacy Southwest Medical UniversityLuzhouSichuan 646000China Department of Gastroenterology Shenzhen People's Hospital(The Second Clinical Medical CollegeJinan UniversityThe First Affiliated HospitalSouthern University of Science and Technology)ShenzhenGuangdong 518020China Precision Medicine Center The First Affiliated Hospital of Wannan Medical College(Yijishan Hospital of Wannan Medical College)WuhuAnhui 241001China School of Medicine Life and Health SciencesThe Chinese University of Hong KongShenzhenGuangdong 518172China

Colorectal carcinoma(CRC),the third most commonly diagnosed cancer,accounts for 9.7%of all newly diagnosed cancer cases and 9.4%of cancer-related deaths globally.1 Recent studies have demonstrated that post-transcriptional RNA modifications,such as N^(6)-methyladenosine,N^(5)-methylcytosine,and N^(7)-methylguanosine,play critical roles in the regulation of mRNA stability and translation,primary microRNA processing,and lncRNA-protein complex that contributes to the progression of human cancer.

关键词： cancer colorectal globally

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A Novel Method for Forecasting Freak Wave Occurrence in A Short Crested Coastal Sea

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China Ocean Engineering 2024年第1期38卷 104-116页

作者： wang ying-guang State Key Laboratory of Ocean Engineering Shanghai Jiao Tong UniversityShanghai 200240China School of Ocean and Civil Engineering Shanghai Jiao Tong UniversityShanghai 200240China

In order to forecast the distribution of crest amplitudes and the occurrence of freak waves in a short crested coastal sea,a novel transformed linear simulation method is initially proposed in this paper.A Hermite transformation model expressed as a monotonic cubic polynomial serves as the foundation for the novel simulation technique.The wave crest amplitude exceedance probabilities of two sea states-one with a directional wave spectrum based on the measured wave elevation data at the Yura coast and the other with a typical directional JONSWAP wave spectrum-have been predicted using the novel simulation method that has been proposed.The likelihood that a particular critical wave crest amplitude will be exceeded is directly correlated with the probability that freak waves will occur.It is shown that the novel simulation approach suggested can provide predictions that are more precise than those obtained from the Rayleigh crest amplitude distribution model,the Jahns and Wheeler crest amplitude distribution model,or the conventional linear simulation method.This study also demonstrated that the nonlinear simulation method is less effective than the novel simulation method in terms of efficiency.

关键词： wave crest amplitude freak waves short crested sea transformed linear simulation

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Effect of different operation conditions on PCDD/F inhibition by ammonium dihydrogen phosphate:concentrations,distributions and mechanisms

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Waste Disposal and Sustainable Energy 2024年第1期6卷 11-23页

作者： Jiayao Wu Weican Xiang Xiaoxiao wang Wenlong song Yuxuan ying Xiaoqing Lin Xiaodong Li State Key Laboratory of Clean Energy Utilization National Engineering Laboratory of Waste Incineration Technology and EquipmentInstitute of Thermal Power Engineering of Zhejiang UniversityHangzhou310027ZhejiangChina

Phosphorus-containing compounds are considered as the potential alternatives of traditional inhibitors for suppressing the formation of polychlorinated dibenzo-p-dioxins and dibenzofurans(PCDD/Fs),but the suppression characteristics are scarcely studied.In this study,ammonium dihydrogen phosphate(ADP)was selected as the inhibitor to inhibit the PCDD/F formation via de novo synthesis at 350℃.The influence of oxygen content and addition method on PCDD/F inhibition was systematically investigated by means of statistical analysis and morphological characterization.The results showed that oxygen enhanced the formation of PCDD/Fs from 1470 ng g^(−1)(9.78 ng I-TEQ g^(−1))to 2110 ng g^(−1)(14.8 ng I-TEQ g^(−1)).ADP significantly inhibited the PCDD/F formation,with inhibition efficiencies ranging from 82.0%to 97.7%.Herein,a higher oxygen content and the premixed way intensified the suppression effect.Dibenzo-p-dioxin(DD)/dibenzofuran(DF)chlorination was proven to be effectively suppressed while chlorophenol(CP)route was not obviously influenced.With the addition of ADP,Cl source was significantly reduced and the formation of organic Cl was effectively inhibited.Also,it decreased the proportion of C–O/C=N and C=O,revealing the efficient inhibition of carbon oxidation.Meanwhile,the formation of copper phosphate and copper pyrophosphate was observed in XPS(X-ray photoelectron spectroscopy)spectra,indicating that the catalytic metal Cu was chelated and passivated by ADP.The premixed way had a better effect on reducing Cl resources,inhibiting oxidation and chelating metals,due to the direct contact with inhibitor.However,the separation method could only depend on the decomposed gases,resulting in a lower inhibition efficiency.

关键词： Ammonium dihydrogen phosphate Polychlorinated dibenzo-p-dioxins and dibenzofuran inhibition Oxygen content Adding way Mechanisms

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Discovering the ultralow thermal conductive A_(2)B_(2)O_(7)-type high-entropy oxides through the hybrid knowle dge-assiste d data-driven machine learning

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Journal of Materials Science & Technology 2024年第1期168卷 131-142页

作者： ying Zhang Ke Ren William Yi wang Xingyu Gao Ruihao Yuan Jun wang Yiguang wang Haifeng song Xiubing Liang Jinshan Li State Key Laboratory of Solidification Processing Northwestern Polytechnical UniversityXi’an 710072China Innovation Center NPU ChongqingChongqing 401135China Institute of Advanced Structure Technology Beijing Institute of TechnologyHaidian DistrictBeijing 100081China Laboratory of Computational Physics Institute of Applied Physics and Computational MathematicsBeijing 100088China Defense Innovation Institute Academy of Military Sciences of the PLA of ChinaBeijing 100071China

Lattice engineering and distortion have been considered one kind of effective strategies for discovering advanced materials.The instinct chemical flexibility of high-entropy oxides(HEOs)motivates/accelerates to tailor the target properties through phase transformations and lattice distortion.Here,a hybrid knowledge-assisted data-driven machine learning(ML)strategy is utilized to discover the A_(2)B_(2)O_(7)-type HEOs with low thermal conductivity(κ)through 17 rare-earth(RE=Sc,Y,La-Lu)solutes optimized A-site.A designing routine integrating the ML and high throughput first principles has been proposed to predict the key physical parameter(KPPs)correlated to the targetedκof advanced HEOs.Among the smart-designed 6188(5RE_(0.2))_(2)Zr_(2)O_(7)HEOs,the best candidates are addressed and validated by the princi-ples of severe lattice distortion and local phase transformation,which effectively reduceκby the strong multi-phonon scattering and weak interatomic interactions.Particularly,(Sc_(0.2)Y_(0.2)La_(0.2)Ce_(0.2)Pr_(0.2))_(2)Zr_(2)O_(7)with predictedκbelow 1.59 Wm^(−1)K^(−1)is selected to be verified,which matches well with the ex-perimentalκ=1.69 Wm^(−1)K^(−1)at 300 K and could be further decreased to 0.14 Wm^(−1)K^(−1)at 1473 K.Moreover,the coupling effects of lattice vibrations and charges on heat transfer are revealed by the cross-validations of various models,indicating that the weak bonds with low electronegativity and few bond-ing charge density and the lattice distortion(r∗)identified by cation radius ratio(r A/r B)should be the KPPs to decreaseκefficiently.This work supports an intelligent designing strategy with limited atomic and electronic KPPs to accelerate the development of advanced multi-component HEOs with proper-ties/performance at multi-scales.

关键词： High-entropy oxides Thermal conductivity Pyrochlore Key physical parameter First-Principles

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Theoretical insights of the pharmaceutical compound fluoxetine in water:Role in direct photolysis and indirect photolysis by free radicals

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Journal of Environmental Sciences 2024年第8期142卷 269-278页

作者： ying Lu Se wang Yifan Shen School of Environmental Science and Engineering Collaborative Innovation Center of Atmospheric Environment and Equipment TechnologyJiangsu Key Laboratory of Atmospheric Environment Monitoring and Pollution ControlNanjing University of Information Science and TechnologyNanjing 210044China

The frequent detection of pharmaceutical compounds in the environment has led to a growing awareness,which may pose a major threat to the aquatic environment.In this study,photodegradation(direct and indirect photolysis)of two different dissociation states of fluoxetine(FLU)was investigated in water,mainly including the determination of photolytic transition states and products,and the mechanisms of indirect photodegradation with·OH,CO_(3)^(*-)and NO_(3)^(*).The main direct photolysis pathways are defluorination and C–C bond cleavage.In addition,the indirect photodegradation of FLU in water is mainly through the reactions with·OH and NO_(3)^(*),and the photodegradation reaction with CO_(3)^(*-)is relatively difficult to occur in the water environment.Our results provide a theoretical basis for understanding the phototransformation process of FLU in the water environment and assessing its potential risk.

关键词： Fluoxetine Photochemical mechanism Direct photolysis Free radical reaction DFT

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