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Dielectric Constant Calculation of Poly(vinylidene fluoride)Based on Finite Field and Density Functional Theory

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Chinese Journal of Polymer Science 2024年第5期42卷 655-662,I0009页

作者： Yong-Zhi Lin Lu-Kun Feng Ya-Dong Li Chao-Fan chang Cai-zhen Zhu Ming-liang Wang Jian Xu College of Chemistry and Environmental Engineering Shenzhen UniversityShenzhen518055China Chengdu Institute of Organic Chemistry Chinese Academy of SciencesChengdu610041China

In this study,we proposed a novel method that integrates density functional theory(DFT)with the finite field method to accurately estimate the polarizability and dielectric constant of *** approach effectively accounts for the influence of electronic and geometric conformation changed on the dielectric *** validated our method using polyethylene(PE)and polytetrafluoroethylene(PTFE)as benchmark materials,and found that it reliably predicted their dielectric ***,we explored the impact of conformation variations in poly(vinylidene fluoride)(PVDF)on its dielectric constant and *** resulting dielectric constants ofα-andγ-PVDF(3.0)showed excellent agreement with crystalline PVDF in *** findings illuminate the relationship between PVDF’s structural properties and its electrical behavior,offering valuable insights for material design and applications.

关键词： Dielectric constant PVDF Finite field DFT

High-Performance Recyclable Furan-based Epoxy Resin and Its Carbon Fiber Composites with Dense Hydrogen Bonding

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Chinese Journal of Polymer Science 2024年第1期42卷 73-86,I0008页

作者： chang-Bo Zhao Lu-Kun Feng Hui Xie Ming-liang Wang Bing Guo Zhi-Yong Xue Cai-zhen Zhu Jian Xu Advanced Materials Research Institute North China Electric Power UniversityBejing 102206China Institute of Low-Dimensional Materials Genome Initiative College of Chemistry and Environmental EngineeringShenzhen UniversityShenzhen 518060China Chengdu Institute of Organic Chemistry Chinese Academy of SciencesChengdu 610041China School of Science and Shenzhen Key Laboratory of Flexible Printed Electronics Technology and Shenzhen Key Laboratory of Advanced Functional Carbon Materials Research and Comprehensive ApplicationHarbin Institute of TechnologyShenzhen 518055China

The emerging biomass-based epoxy vitrimers hold great potential to fulfill the requirements for sustainable development of *** the existence of dynamic chemical bonds in vitrimers often reduces both the thermal and mechanical properties of epoxy resins, it is challenging to produce recyclable epoxy vitrimers with both excellent mechanical properties and good thermal stability. Herein, a monomer 4-(((5-(hydroxymethyl)furan-2-yl)methylene)amino)phenol(FCN) containing furan ring with potential to form high density of hydrogen bonding among repeating units is designed and copolymerized with glycerol triglycidyl ether to yield epoxy resin(FCN-GTE), which intrinsically has dual hydrogen bond networks, dynamic imine structure and resultant high performance. Importantly, as compared to the BPA-GTE, the FCN-GTE exhibits significantly improved mechanical properties owing to the increased density of hydrogen bond network and physical crosslinking interaction. Furthermore, density functional theory(DFT) calculation and in situ FTIR analysis is conducted to decipher the formation mechanism of hydrogen bond network. In addition, the FCN-GTE possesses superior UV shielding, chemical degradation, and recyclability because of the existence of abundant imine bonds. Notably, the FCN-GTE-based carbon fiber composites could be completely recycled in an amine *** study provides a facile strategy for synthesizing recyclable biomass-based high-performance epoxy vitrimers and carbon fiber composites.

关键词： Furan Hydrogen bond network Dynamic Schiff base Carbon fiber composites Recycling

Revisiting the island of hexadecapoledeformation nuclei in the A≈150 mass region:focusing on the model application to nuclear shapes and masses

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Communications in Theoretical Physics 2024年第2期76卷 74-88页

作者： Xiao-Yang Wei Hua-Lei Wang zhen-zhen Zhang Min-liang Liu School of Physics and Microelectronics Zhengzhou UniversityZhengzhou 450001China Key Laboratory of High Precision Nuclear Spectroscopy Institute of Modern PhysicsChinese Academy of SciencesLanzhou 730000China School of Nuclear Science and Technology University of Chinese Academy of SciencesBeijing 100049China

Based on the potential-energy-surface calculation,the impact of different deformation degrees of freedom on a single-particle structure and binding energies in nuclei around^(152)Nd,located on one of the hexadecapole-deformation islands,is analyzed in a multi-dimensional deformation *** energy maps,curves and tables are presented to indicate nuclear *** calculated equilibrium deformations and binding energies with different potential parameters are compared with experimental data and other *** is found that the inclusion of the hexadecapole deformations,especially the axial one,can improve the theoretical description of both nuclear shapes and *** addition,our calculated potential-energy curve shows that a critical deformation-point,β_(2)≈0.4,exists—the triaxial(hexadecapole)deformation effect can be neglectable but the hexadecapole(triaxial)one plays an important role before(after)such a critical point.

关键词： hexadecapole deformation binding energy potential-energy-surface calculation nuclear property

Mineralogical properties and co-sintering characteristics of fluxed iron ore with magnetite concentrates

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Journal of Iron and Steel Research International 2024年第2期31卷 318-328页

作者： Le-le Niu zheng-jian Liu Jian-liang Zhang Yao-zu Wang zhen-xing Yang Si-da Li chang-dong Shan Ben Feng School of Metallurgical and Ecological Engineering University of Science and Technology BeijingBeijing100083China Institute of Artificial Intelligence University of Science and Technology BeijingBeijing100083China Xinxing Casting Pipe Xinjiang Co. Bayingol841300XinjiangChina

To investigate the feasibility of co-sintering of fluxed iron ore with magnetite concentrates, the mineralogical properties of a novel fluxed iron ore were studied using particle size analysis, microscopic morphology characterization, and X-ray diffraction Rietveld analysis. Following that, the experiments for granulation performance and basic sintering characteristics were designed under seven different fluxed iron ore ratios, and the integrated ranking of different fluxed iron ore ratios was determined using gray relation analysis. Finally, the results of the industrial trails were combined with the feasibility analysis. Test and experimental results show that the fraction of the fluxed iron ore particles larger than 0.5 mm can account for more than 48%, and the particles have two morphologies: spherical-rough and flaky-smooth. Ca elements are found in the form of calcite (CaCO3) and dolomite (CaMg(CO3)2). The average particle size of granules and powder removal rate can be improved from 2.50 to 3.16 mm and 39.60% to 24.20%, respectively, with the increase in the fluxed iron ore ratio. Furthermore, the fluxed iron ore can improve assimilability and liquid fluidity of magnetite concentrates. In terms of overall granulation performance and sintering characteristics, the fluxed iron ore ratios are graded from best to worst as follows: 12%, 15%, 9%, 18%, 21%, 6% and 3%. The industrial trails show that when the fluxed iron ore ratio is increased, the beneficial effect of the superior sintering characteristics of the fluxed iron ore itself is ideally balanced with the negative effect of the lower amount of additional CaO at 12% ratio, and thus, it is feasible to bring the fluxed iron ore into production at a level of roughly 12%.

关键词： Fluxed iron ore Magnetite concentrate Granulation performance Sintering characteristics Gray relation analysis

Geophysical prediction of organic matter abundance in source rocks based on geochemical analysis:A case study of southwestern Bozhong Sag,Bohai Sea,China

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Petroleum Science 2024年第1期21卷 31-53页

作者： Xiang Wang Guang-Di Liu Xiao-Lin Wang Jin-Feng Ma zhen-liang Wang Fei-Long Wang Ze-Zhang Song chang-Yu Fan State Key Laboratory of Petroleum Resources and Prospecting China University of Petroleum(Beijing)Beijing102249China College of Geosciences China University of Petroleum(Beijing)Beijing102249China State Key Laboratory of Continental Dynamics Northwest UniversityXi'an710069ShaanxiChina Department of Geology Northwest UniversityXi'an710069ShaanxiChina CNOOC Tianjin Branch Company Tianjin300459China

The Bozhong Sag is the largest petroliferous sag in the Bohai Bay Basin,and the source rocks of Paleogene Dongying and Shahejie Formations were buried *** of the drillings were located at the structural high,and there were few wells that met good quality source rocks,so it is difficult to evaluate the source rocks in the study area precisely by geochemical analysis *** on the Rock-Eval pyrolysis,total organic carbon(TOC)testing,the organic matter(OM)abundance of Paleogene source rocks in the southwestern Bozhong Sag were evaluated,including the lower of second member of Dongying Formation(E_(3)d2L),the third member of Dongying Formation(E_(3)d_(3)),the first and second members of Shahejie Formation(E_(2)s_(1+2)),the third member of Shahejie Formation(E_(2)s_(3)).The results indicate that the E_(2)s_(1+2)and E_(2)s_(3)have better hydrocarbon generative potentials with the highest OM abundance,the E_(3)d_(3)are of the second good quality,and the E_(3)d2L have poor to fair hydrocarbon generative ***,the well logs were applied to predict TOC and residual hydrocarbon generation potential(S_(2))based on the sedimentary facies classification,usingΔlogR,generalizedΔlogR,logging multiple linear regression and BP neural network *** various methods were compared,and the BP neural network method have relatively better prediction *** on the pre-stack simultaneous inversion(P-wave impedance,P-wave velocity and density inversion results)and the post-stack seismic attributes,the three-dimensional(3D)seismic prediction of TOC and S_(2)was carried *** results show that the seismic near well prediction results of TOC and S_(2)based on seismic multi-attributes analysis correspond well with the results of well logging methods,and the plane prediction results are identical with the sedimentary facies map in the study *** TOC and S_(2)values of E_(2)s_(1+2)and E_(2)s_(3)are higher than those in E_(3)d_(3)and E_(3)d_(2)L,basicall

关键词： Total organic carbon(TOC) Residual hydrocarbon generation potential(S_(2)) Geophysical prediction Seismic attribute Bozhong Sag Bohai Bay Basin

Molecular Chaperone-Dependent Polymer Translocation through Nanopores: The Effects of Chaperone Concentration and Chaperone-Polymer Interaction

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Chinese Journal of Polymer Science 2024年第1期42卷 125-132,I0011页

作者： chang-Sheng Zuo Kang Wang Li-zhen Sun Ting-Ting Sun Department of Physics Zhejiang University of Science and TechnologyHangzhou 310023China Department of Applied Physics Zhejiang University of TechnologyHangzhou 310014China

The polymer translocation through a nanopore from a donor space(or named cis side) to a receiver space(trans side) in the chaperone-induced crowded environment has attracted increasing attention in recent years due to its significance in biological systems and technological applications. In this work, we mainly focus on the effects of chaperone concentration and chaperone-polymer interaction on the polymer translocation. By assuming the polymer translocation to be a quasi-equilibrium process, the free energy F of the polymer can be estimated by Rosenbluth-Rosenbluth method and then the translocation time τ can be calculated by Fokker-Plank equation based on the obtained free energy landscape. Our calculation results show that the translocation time can be controlled by independently tuning the chaperone concentration and chaperone-polymer interaction at the cis side or the trans side. There exists a critical chaperone-polymer attraction ε~*=-0.2 at which the volume exclusion and interaction effects of the chaperone can balance each other. Additionally, we also find that at large chaperone-polymer attraction, the translocation time is mainly governed by the diffusion coefficient of the polymer.

关键词： Polymer translocation Rosenbluth-Rosenbluth method Fokker-Plank equation Free energy landscapes

Phase modulation of nickel-tin alloys in regulating electrocatalytic nitrogen reduction properties

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Rare Metals 2024年第6期43卷 2851-2858页

作者： Lin Wang Hang-Ning Liu Xin Meng chang-Hui Sun Hai-Dong Liu liang-Yu Gong zhen-Hua Yan Jie Wang College of Chemistry and Pharmaceutical Sciences Qingdao Agricultural UniversityQingdao 266109China Department of Chemistry-Angstrom Laboratory Uppsala University75121UppsalaSweden Key Laboratory of Advanced Energy Materials Chemistry(Ministry of Education) College of ChemistryNankai UniversityTianjin 300071China

Electrocatalytic nitrogen reduction reaction(NRR)is one of the attractive methods for ammonia(NH_(3))production at ambient conditions,but the catalytic performance largely depends on the physical properties of the ***,Ni-Sn alloy nanoparticles with well-controlled physical properties have been synthesized via a simple two-step method,which are applied as efficient electrocatalysts for the NRR.

关键词： alloys alloy nickel

The 2022 Extreme Heatwave in Shanghai,Lower Reaches of the Yangtze River Valley:Combined Influences of Multiscale Variabilities

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Advances in Atmospheric Sciences 2024年第4期41卷 593-607页

作者： Ping liang Zhiqi ZHANG Yihui DING Zeng-zhen HU Qi CHEN Key Laboratory of Cities’Mitigation and Adaptation to Climate change in Shanghai Shanghai Regional Climate CenterChina Meteorological AdministrationShanghai 200030China National Climate Center China Meteorological AdministrationBeijing 100081China Climate Prediction Center NCEP/NWS/NOAACollege ParkMD 20740USA

In the summer of 2022,China(especially the Yangtze River Valley,YRV)suffered its strongest heatwave(HW)event since *** this study,we examined the influences of multiscale variabilities on the 2022 extreme HW in the lower reaches of the YRV,focusing on the city of *** found that about 1/3 of the 2022 HW days in Shanghai can be attributed to the long-term warming trend of global *** mid-summer of 2022,an enhanced western Pacific subtropical high(WPSH)and anomalous double blockings over the Ural Mountains and Sea of Okhotsk,respectively,were associated with the persistently anomalous high pressure over the YRV,leading to the extreme *** Pacific Decadal Oscillation played a major role in the anomalous blocking pattern associated with the HW at the decadal time ***,the positive phase of the Atlantic Multidecadal Oscillation may have contributed to regulating the formation of the double-blocking *** warming of both the warm pool of the western Pacific and tropical North Atlantic at the interannual time scale may also have favored the persistency of the double blocking and the anomalously strong *** the subseasonal time scale,the anomalously frequent phases 2-5 of the canonical northward propagating variability of boreal summer intraseasonal oscillation associated with the anomalous propagation of a weak Madden-Julian Oscillation suppressed the convection over the YRV and also contributed to the ***,the 2022 extreme HW originated from multiscale forcing including both the climate warming trend and air-sea interaction at multiple time scales.

关键词： extreme heatwave multiscale variability air-sea interaction warming trend Yangtze River Valley Shanghai

NIR-IIb-triggered photodynamic therapy combined with chemotherapy platform based on rare-earth-doped nanoparticles

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Rare Metals 2024年第7期43卷 3220-3231页

作者： Zhuo Tu Yong Wan Juan Ge Chen-Chen Li Tao liang zhen Li Chemistry and Chemical Engineering Hubei UniversityWuhan 430062China

Photodynamic therapy(PDT),with high spatiotemporal selectivity,minimal side effects and less drug resistance,has emerged as a promising approach for the treatment of ***,inadequate penetration depth and poor efficacy seriously restrict its practical *** address these challenges,we developed a combined therapy platform(RENP@C/D-FA)based on rare-earth-doped nanoparticles(RENPs)with a structure of NaErF_(4):Tm(0.5%)@NaYF_(4),on which photosensitizer Ce6(chlorin e6)and chemo-therapeutic drug(DOX)(doxorubicin)were loaded by encapsulating with an amphiphilic polymer distearoyl phosphatidylethanolamine-polyethylene glycol-folic acid(DSPE-PEG-FA).RENPs with NaErF_(4) as the matrix possess multiple excitation/emission peaks,enabling activation of PDT under near-infrared-Ⅱb(NIR-Ⅱb,1500-1700 nm)excitation and luminescence imaging in NIR-Ⅱb region by absorbing 808 nm near-infrared ***,DOX can be selectively released in the acidic microenvironment of *** from the tumor targeting capability of folic acid,this platform can successfully ablate tumor cells and inhibit tumor growth by combining PDT and *** innovative approach holds great promise as a powerful tool for cancer treatment,showing the potential to revolutionize PDT.

关键词： Photodynamic therapy Rare-earth-doped nanoparticles NIR-IIb Chemotherapy Combined therapy