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Progress in the Study of Microwave Pyrolysis Technology and Its Influencing Factors
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作者 Hui Fang Lin Hai +2 位作者 Ruisheng Xie Jing Yuan qianfeng zhang 《Journal of Materials Science and Chemical Engineering》 2024年第10期30-61,共32页
In recent years, the effective conversion of organic wastes into valuable products has been a focus and difficulty in sustainable energy and environmental management. Organic wastes come from a wide range of sources, ... In recent years, the effective conversion of organic wastes into valuable products has been a focus and difficulty in sustainable energy and environmental management. Organic wastes come from a wide range of sources, and industrial and agricultural sources are the main sources of organic waste in China, which can be controlled by microwave pyrolysis technology. In microwave pyrolysis treatment, catalysts have been the key material, microwave absorber, and catalyst of the research hotspot in recent years. This paper summarises the typical influencing parameters of microwave pyrolysis (including microwave power, pyrolysis temperature and microwave absorber), and also summarises the various catalysts applied in microwave pyrolysis, and looks forward to the potential application prospect of pyrolysis products, and the future development direction. 展开更多
关键词 MICROWAVE Microwave Pyrolysis Microwave-Catalysed Pyrolysis CATALYST Microwave Absorber Microwave Power Renewable Energy
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Adsorption of Phenanthrene in Soil to Biochar Modified by β-Cyclodextrin
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作者 Wanke Chen Qing Guo +3 位作者 Xiaoyan Wang Xiao Wang Jing Yuan qianfeng zhang 《Journal of Materials Science and Chemical Engineering》 2024年第9期44-54,共11页
In this study, the adsorption effect of β-cyclodextrin modified biochar (BC) on phenanthrene (PHE) in contaminated soil was investigated, aiming to provide an efficient and environmentally friendly remediation strate... In this study, the adsorption effect of β-cyclodextrin modified biochar (BC) on phenanthrene (PHE) in contaminated soil was investigated, aiming to provide an efficient and environmentally friendly remediation strategy for Polycyclic Aromatic Hydrocarbons (PAHs) contaminated soil. Through kinetic and isotherm analysis, β-CDBC-CA showed excellent phenanthrene adsorption performance, and the adsorption effect increased with the increase of time and was affected by temperature. The results show that β-CDBC-CA can not only effectively adsorb phenanthrene in soil, but also serve as a surfactant to help desorption phenanthrene adsorbed by soil organic matter and improve the efficiency of microbial degradation. The experimental data showed that the Elovich model could describe the adsorption behavior of β-CDBC-CA on phenanthrene well, while Langmuir and Freundlich models performed better in fitting parameters, revealing the adsorption mechanism of phenanthrene in contaminated soil by β-cyclodextrin-modified biochar. In addition, temperature has a significant effect on the adsorption capacity of β-CDBC-CA, and its application in soil remediation can be optimized by adjusting temperature. This study not only provides new materials and technical means for soil remediation but also provides important data support for an in-depth understanding of the environmental behavior of PAHs. By citing relevant research results, this study further improves the control and understanding of environmental risks of PAHs, which is of great significance for the protection of ecological environment and human health. 展开更多
关键词 PAHS BIOCHAR Β-CYCLODEXTRIN MODIFICATION ADSORPTION Soil Remediation
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Modification of Nano-α-Al2O3 and Its Influence on the Surface Properties of Waterborne Polyurethane Resin Composite Passivation Films
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作者 Jiankang Fu Changshuai Ma +2 位作者 Yameng Zhu Jing Yuan qianfeng zhang 《Journal of Materials Science and Chemical Engineering》 2024年第5期29-48,共20页
Silane coupling agent KH560 was used to modify the surface of nano-α-Al<sub>2</sub>O<sub>3</sub> in ethanol-aqueous solution with different proportions. The particle size of nano-α-Al<sub&... Silane coupling agent KH560 was used to modify the surface of nano-α-Al<sub>2</sub>O<sub>3</sub> in ethanol-aqueous solution with different proportions. The particle size of nano-α-Al<sub>2</sub>O<sub>3</sub> was determined by nano-particle size analyzer, and the effects of nano-α-Al<sub>2</sub>O<sub>3</sub> content, ethanol-aqueous solution ratio and KH560 dosage on the dispersion and particle size of nano-α-Al<sub>2</sub>O<sub>3</sub> were investigated. The material structure before and after modification was determined by Fourier transform infrared spectroscopy (FTIR). Aqueous polyurethane resin and inorganic components are combined with modified nano-α-Al<sub>2</sub>O<sub>3</sub> dispersion to form chromium-free passivation solution. The solution is coated on the galvanized sheet, the adhesion and surface hardness are tested, the bonding strength of the coating and the surface hardness of the substrate are discussed. The corrosion resistance and surface morphology of the matrix were investigated by electrochemical test, neutral salt spray test and scanning electron microscope test. The chromium-free passivation film formed after the modification of nano-α-Al<sub>2</sub>O<sub>3</sub> increases the surface hardness of galvanized sheet by about 85%. The corrosion resistance of the film is better than that of a single polyurethane film. The results show that the surface hardness and corrosion resistance of polyurethane resin composite passivation film are significantly improved by the introduction of nano-α-Al<sub>2</sub>O<sub>3</sub>. 展开更多
关键词 Micro-Nano α-Al2O3 Waterborne Polyurethane Resin Particle Size Surface Hardness Corrosion Resistance
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Synthesis and Characterization of β-Cyclodextrin Modified Biochar Environmental Remediation Materials
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作者 Qing Guo Xiao Wang +3 位作者 Wanke Chen Xiaoyan Wang Jing Yuan qianfeng zhang 《Journal of Materials Science and Chemical Engineering》 2024年第4期42-52,共11页
In this paper, biochar (BC) was used as raw material, activated by deionizing aqueous solution, NaCl solution, CA solution and HCl solution respectively. Epichlorohydrin (EPI) was used as crosslinking agent, and β-cy... In this paper, biochar (BC) was used as raw material, activated by deionizing aqueous solution, NaCl solution, CA solution and HCl solution respectively. Epichlorohydrin (EPI) was used as crosslinking agent, and β-cyclodextrin (β-CD) was used to modify biochar (BC). The prepared modified biochar materials were labeled with β-CDBC, β-CDBC-Na, β-CDBC-CA and β-CDBC-H, respectively. The infrared spectrum, X-ray diffractometer, scanning electron microscope and specific surface area of the four modified materials were tested. The results showed that the C-O stretching vibration peak at 1020 cm<sup>−</sup><sup>1</sup> of the modified materials was slightly offset compared with that of biochar. The characteristic absorption peaks of XRD pattern decrease obviously at 2θ = 26.7˚ and 29.5˚. It can be obviously observed on the electron microscope image that the surface is loaded or formed clathrates, and BET data and graphs also show that the specific surface area of the modified biochar is larger. Therefore, β-cyclodextrin successfully modified biochar and formed clathrates on the surface of biochar or was loaded in the pore structure of biochar, especially β-CDBC-CA achieved better modification effect. Because biochar and β-cyclodextrin raw materials are cheap, easy to prepare and green, and less prone to secondary pollution, it has a good advantage in environmental governance. 展开更多
关键词 BIOCHAR Β-CYCLODEXTRIN MODIFICATION CLATHRATE Green Environmental Protection
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Volatile Organic Compounds (VOCs) in China: Progress and Prospects of Research on Treatment Technologies and Policy Provisions
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作者 Lixia Wu Yu Zhu +2 位作者 Jing Yuan Xiaozhong Guo qianfeng zhang 《Journal of Materials Science and Chemical Engineering》 2024年第9期1-43,共43页
Volatile organic compounds (VOCs) are an atmospheric pollutant with a boiling point of 50˚C - 260˚C at room temperature and pressure. They are precursors of sulfur dioxide and ozone, which can seriously pollute the at... Volatile organic compounds (VOCs) are an atmospheric pollutant with a boiling point of 50˚C - 260˚C at room temperature and pressure. They are precursors of sulfur dioxide and ozone, which can seriously pollute the atmosphere and endanger human health. After the “14th Five-Year Plan”, VOCs, instead of SO2, became one of the five indicators of China’s atmospheric governance. As a result, the government’s efforts to control VOCs have increased significantly. VOCs governance mustn’t be delayed. This paper provides a comprehensive summary and analysis of VOCs governance, covering the classification of VOCs, analysis of VOC governance technology (with a focus on end-of-pipe governance technology), national policy regulations, current governance shortcomings, and a forward-looking perspective on the future direction of VOCs governance, emphasizing healthy and sustainable development. 展开更多
关键词 Volatile Organic Compounds VOCS End-of-Pipe Treatment Technology Policy Regulations
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Feasibility Analysis of the Sintering Flue Gas Oxidation Method for Denitrification Technology Route
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作者 Weiling Chu Linling Wu +1 位作者 Jing Yuan qianfeng zhang 《Journal of Materials Science and Chemical Engineering》 2024年第6期12-23,共12页
With the vigorous development of China’s iron and steel industry and the introduction of ultra-low emission policies, the emission of pollutants such as SO2 and NOx has received unprecedented attention. At present, t... With the vigorous development of China’s iron and steel industry and the introduction of ultra-low emission policies, the emission of pollutants such as SO2 and NOx has received unprecedented attention. At present, the commonly used denitrification methods include selective catalytic reduction (SCR), active coke, etc. As a newly developed denitrification technology, oxidation denitrification is not widely used, and the technical level is mixed, and there might be problems such as yellow smoke, secondary pollution and ozone escape in the practical application. In this paper, problems existing in the denitrification process of sintering flue gas oxidation are analyzed, and a 320 m2 sintering machine is taken as an example. Comparing the denitrification technology of sintering industry, it could be seen that the denitrification technology route of oxidation method has low pollution, low cost and high comprehensive environmental benefits, and has greatly potential development. 展开更多
关键词 SINTERING Air Pollution Denitration by Oxidation
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Synthesis, Characterization and Properties of Polymeric p-Benzoyl-4,4'-Diaminobenzoylaniline
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作者 Chundong Mi Menglan Yuan +2 位作者 Yuchen zhang He Li qianfeng zhang 《Journal of Materials Science and Chemical Engineering》 2023年第8期33-42,共19页
An aromatic polyamide was synthesized by low-temperature poly-condensation reaction from terephthaloyl chloride and 4,4'-diaminobenzanilide (4,4'-DABA). The synthesized polyamide had a characteristic peak of c... An aromatic polyamide was synthesized by low-temperature poly-condensation reaction from terephthaloyl chloride and 4,4'-diaminobenzanilide (4,4'-DABA). The synthesized polyamide had a characteristic peak of carbon atoms in the amide group at 166 ppm, which was demonstrated by the solid nuclear magnetic resonance carbon spectrum. It was shown to be the stretching vibration absorption peak of the amide N-H bond at 3342 cm<sup>−1</sup> by Fourier infrared (FT-IR) spectroscopy. It was obtained that the energy band near 1100 - 1276 cm<sup>−1</sup> belongs to the absorption peak of the para-substituted benzene ring and the band near 2977 cm<sup>−1</sup> was the C-H stretching vibration peak of the benzene ring by Raman spectroscopy. The molecular structure of the synthesized polyamide compound was confirmed by FT-IR, Raman, and solid <sup>13</sup>C-NMR spectroscopies. It was proved that the polymer is stable up to 300˚C and has a relatively high stability by the thermogravimetric analysis. It was also confirmed by the fluorescence spectrum that it has a strong blue fluorescence near 420 nm. The morphological characteristics of the polymer were further demonstrated by electron scanning electron microscopy (SEM). The properties of polymeric p-benzoyl-4,4'-diaminobenzoyl-aniline were found to emit strong blue fluorescence and have good thermal stability, making it a promising functional material for fluorescence in the blue region with potential for large-scale applications. 展开更多
关键词 Aromatic Polyamide Thermogravimetric Analysis Heat Resistance Polymeric p-Benzoyl-4 4'-Diaminobenzoylaniline
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Synthesis and Structure of a Host-Guest Inclusion System between C-propyl-o-toluidine-methyl-resorcin[4]arene and Ethanol Solvate
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作者 Lusi Chen Rurou Jiang +2 位作者 Huatian Shi Aiquan Jia qianfeng zhang 《Journal of Materials Science and Chemical Engineering》 2023年第12期22-33,共12页
Tetra-bromo-methyl-resorcin[4]arene cavitands were synthesized and C-2 position amine functionalized to obtain C-propyl-o-toluidine-methyl-resorcin[4]arene cavitand 4, and the crystal containing one solvate molecule o... Tetra-bromo-methyl-resorcin[4]arene cavitands were synthesized and C-2 position amine functionalized to obtain C-propyl-o-toluidine-methyl-resorcin[4]arene cavitand 4, and the crystal containing one solvate molecule of ethanol was obtained in a dichloromethane-ethanol solvent system, its structure crystallized in the monoclinic space group P2<sub>1</sub>/n, with a = 12.521(3) Å, b = 21.738(6) Å, c = 25.353(6) Å, α = 90˚, β = 102.372(4)˚, γ = 90˚, and Z = 4. The compound was determined by single-crystal X-ray diffraction and characterized by <sup>1</sup>H NMR, FT-IR and elemental analyses. 展开更多
关键词 arene CAVITAND Amine Functionalized Dichloromethane-Ethanol
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Synthesis, Characterization and Properties of Polymeric p-Benzoyl-4,4'-Diaminobenzoylaniline
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作者 Chundong Mi Menglan Yuan +2 位作者 Yuchen zhang He Li qianfeng zhang 《Journal of Modern Physics》 2023年第8期33-42,共26页
An aromatic polyamide was synthesized by low-temperature poly-condensation reaction from terephthaloyl chloride and 4,4'-diaminobenzanilide (4,4'-DABA). The synthesized polyamide had a characteristic peak of c... An aromatic polyamide was synthesized by low-temperature poly-condensation reaction from terephthaloyl chloride and 4,4'-diaminobenzanilide (4,4'-DABA). The synthesized polyamide had a characteristic peak of carbon atoms in the amide group at 166 ppm, which was demonstrated by the solid nuclear magnetic resonance carbon spectrum. It was shown to be the stretching vibration absorption peak of the amide N-H bond at 3342 cm<sup>−1</sup> by Fourier infrared (FT-IR) spectroscopy. It was obtained that the energy band near 1100 - 1276 cm<sup>−1</sup> belongs to the absorption peak of the para-substituted benzene ring and the band near 2977 cm<sup>−1</sup> was the C-H stretching vibration peak of the benzene ring by Raman spectroscopy. The molecular structure of the synthesized polyamide compound was confirmed by FT-IR, Raman, and solid <sup>13</sup>C-NMR spectroscopies. It was proved that the polymer is stable up to 300˚C and has a relatively high stability by the thermogravimetric analysis. It was also confirmed by the fluorescence spectrum that it has a strong blue fluorescence near 420 nm. The morphological characteristics of the polymer were further demonstrated by electron scanning electron microscopy (SEM). The properties of polymeric p-benzoyl-4,4'-diaminobenzoyl-aniline were found to emit strong blue fluorescence and have good thermal stability, making it a promising functional material for fluorescence in the blue region with potential for large-scale applications. 展开更多
关键词 Aromatic Polyamide Thermogravimetric Analysis Heat Resistance Polymeric p-Benzoyl-4 4'-Diaminobenzoylaniline
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Branched glycopolymer prodrug-derived nanoassembly combined with a STING agonist activates an immuno-supportive status to boost anti-PD-L1 antibody therapy 被引量:1
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作者 Zhilin Li qianfeng zhang +6 位作者 Zhiqian Li Long Ren Dayi Pan Qiyong Gong Zhongwei Gu Hao Cai Kui Luo 《Acta Pharmaceutica Sinica B》 SCIE CAS CSCD 2024年第5期2194-2209,共16页
Despite the great potential of anti-PD-L1 antibodies for immunotherapy,their low response rate due to an immunosuppressive tumor microenvironment has hampered their application.To address this issue,we constructed a c... Despite the great potential of anti-PD-L1 antibodies for immunotherapy,their low response rate due to an immunosuppressive tumor microenvironment has hampered their application.To address this issue,we constructed a cell membrane-coated nanosystem(mB4S)to reverse an immunosuppressive microenvironment to an immuno-supportive one for strengthening the anti-tumor effect.In this system,Epirubicin(EPI)as an immunogenic cell death(ICD)inducer was coupled to a branched glycopolymer via hydrazone bonds and diABZI as a stimulator of interferon genes(STING)agonist was encapsulated into mB4S.After internalization of mB4S,EPI was acidic-responsively released to induce ICD,which was characterized by an increased level of calreticulin(CRT)exposure and enhanced ATP secretion.Meanwhile,diABZI effectively activated the STING pathway.Treatment with mB4S in combination with an anti-PD-L1 antibody elicited potent immune responses by increasing the ratio of matured dendritic cells(DCs)and CD8+T cells,promoting cytokines secretion,up-regulating M1-like tumor-associated macrophages(TAMs)and down-regulating immunosuppressive myeloid-derived suppressor cells(MDSCs).Therefore,this nanosystem for co-delivery of an ICD inducer and a STING agonist achieved promotion of DCs maturation and CD8+T cells infiltration,creating an immuno-supportive microenvironment,thus potentiating the therapy effect of the anti-PD-L1 antibody in both 4T1 breast and CT26 colon tumor mice. 展开更多
关键词 GLYCOPOLYMER Polymer prodrug Immunogenic cell death Nanoassembly EPIRUBICIN STING pathway Immuno-supportive microenvironment Immunotherapy
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Zircon U-Pb age of granitic gneiss on Duku highway in western Tianshan of China and its geological implications 被引量:13
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作者 Yibing Chen Aiqin Hu +1 位作者 Guoxin zhang qianfeng zhang 《Chinese Science Bulletin》 SCIE EI CAS 2000年第7期649-653,共5页
Granitle gneiss on Duku highway in western Tianshan has been dated by the U-Pb zircon method. When plotted on the concordia diagram, the results give linear data array and the upper intercept age of (882±3)Ma, an... Granitle gneiss on Duku highway in western Tianshan has been dated by the U-Pb zircon method. When plotted on the concordia diagram, the results give linear data array and the upper intercept age of (882±3)Ma, and the age was considered as the crystallization age of the protolith. Granitic gneiss has high ASI value (1.09), high LILE and LREE contents, significantly negative Eu depletion, distinctly negative Ba, Sr, P, Ti and Nb anomalies and indicate continental crust parentage, which is consistent with high initial 87Sr/86Sr ratios value (0.7170) and very negative εNd(t)=-14.1. The protolith magma is interpreted as a product of partial melting of the basement rocks of older basement crust. 展开更多
关键词 ZIRCON U-PB age GRANITIC GNEISS Duku HIGHWAY western Tianshan.
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Dual stability enhancement mechanisms of axial-slot casing treatment in a high-speed mixed-flow compressor with various tip clearances 被引量:5
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作者 qianfeng zhang Juan DU +2 位作者 Jichao LI Ming ZHAO Hongwu zhang 《Chinese Journal of Aeronautics》 SCIE EI CAS CSCD 2021年第4期19-31,共13页
The influence of Axial-Slot Casing Treatment(ASCT)on the performance and stability enhancement mechanisms of ASCT were experimentally and numerically investigated in a highspeed mixed-flow compressor under three diffe... The influence of Axial-Slot Casing Treatment(ASCT)on the performance and stability enhancement mechanisms of ASCT were experimentally and numerically investigated in a highspeed mixed-flow compressor under three different tip clearances.Unsteady simulations showed the compressor stalled through end-wall stall route,i.e.the spike stall inception originating from rotor tip region,which was validated by dynamical measurements.When the ASCT was applied,greater than 20%of Stall Margin Improvement(SMI)could be achieved for the compressor under each tip clearance size.The streamwise velocity contours and flow structures in the tip region and axial slots were deeply analyzed to explore how the so called‘‘suction and injection effects"generated by the ASCT manipulate tip clearance flow and enhance the stability of compressor under different tip clearances.It was found that the dominant stability enhancement mechanisms of ASCT varies with tip clearance size for the mixed-flow compressor.(A)For the small tip clearance,the dominant mechanism of stability enhancement is the blockage reduction generated in the blade passage by the suction effect of ASCT.(B)For the large tip clearance,the injection effect of the ASCT is the dominant mechanism of stability enhancement with ASCT,which plays the leading role in delaying the spillage of incoming/tip leakage flow interface at the rotor Leading Edge(LE)plane. 展开更多
关键词 Aerodynamic stability Casing treatment COMPRESSOR Numerical simulation Stability enhancement
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The First-principles Study on the Occupation Behavior and the Ductility Mechanism of Zr in Ni-Ni_3Al System with Lattice Misfit 被引量:2
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作者 Yuxi Wu Wanglin zhang +5 位作者 Jia Guo Jieshan Hou Xiuyan Li Renzhong Huang Xiufang Ma qianfeng zhang 《Journal of Materials Science & Technology》 SCIE EI CAS CSCD 2014年第5期517-522,共6页
The influence of lattice misfit on the occupation behavior and the ductility effect of Zr in Ni-Ni3Al alloys were explored. It is found in energy analysis that the preferable site of Zr between Ni sublattice and Al su... The influence of lattice misfit on the occupation behavior and the ductility effect of Zr in Ni-Ni3Al alloys were explored. It is found in energy analysis that the preferable site of Zr between Ni sublattice and Al sublattice will change under different lattice misfit, however, the Zr prefers to segregate Ni phase rather than Ni3Al phase in all lattice misfit range, which makes it impossible for Zr to go into Ni3Al phase to occupy Al sublattice in Ni-Ni3Al system. Bond order (BO) analysis shows that the localized ductility effect of Zr differs in different region, and the comparison between Zr-free and Zr-doped BO analysis successfully explain the mechanism of the embrittlement of Ni-Ni3Al alloys and the ductility effect of Zr. 展开更多
关键词 ZIRCONIUM Lattice misfit Occupation behavior DUCTILITY EMBRITTLEMENT
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Dendron-polymer hybrid mediated anticancer drug delivery for suppression of mammary cancer 被引量:2
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作者 Dayi Pan Xiuli Zheng +7 位作者 Miao Chen qianfeng zhang Zhiqian Li Zhenyu Duan Qiyong Gong Zhongwei Gu Hu zhang Kui Luo 《Journal of Materials Science & Technology》 SCIE EI CAS CSCD 2021年第4期115-123,共9页
Dendron-polymer-based nanoscale and stimuli-responsive drug delivery systems have shown great promise in tumor-targeting accumulation without significant toxicity.Here we report a dendronized polymer-doxorubicin(DOX)h... Dendron-polymer-based nanoscale and stimuli-responsive drug delivery systems have shown great promise in tumor-targeting accumulation without significant toxicity.Here we report a dendronized polymer-doxorubicin(DOX)hybrid(DPDH)with an improved in vivo drug delivery efficiency for cancer therapy compared with a linear polymer-DOX conjugate(LPDC).The in vitro drug release profile of DOX indicates that DPDH displays pH-responsive drug release due to cleavage of hydrazone bonds since a greater amount of DOX is released at pH 5.2 at a faster rate than at pH 7.4.DPDH efficiently enters 4 T1 cells and releases DOX to induce cytotoxicity and apoptosis.Owing to the dendronzied structure,DPDH has a significantly longer blood circulation time than LPDC.DPDH substantially enhances the therapeutic efficacy to suppress tumor growth in a 4 T1 mammary cancer model than LPDC as well as free drug,evidenced from tumor growth inhibition,TUNEL assessment and histological analysis.Biosafety of DPDH is also confirmed from hemolysis,body weight shifts during treatment and pathological analysis.This study demonstrates the use of dendronized polymer-DOX hybrids for specific drug molecules is a promising approach for drug delivery. 展开更多
关键词 cancer analysis. RELEASE
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Synthesis and properties of novel heat-resistant fluorescent conjugated polymers with bisindolylmaleimide
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作者 qianfeng zhang Guanjun Chang Lin zhang 《Chinese Chemical Letters》 SCIE CAS CSCD 2018年第3期513-516,共4页
Conjugated polymers with bisindolylmaleimide (BIM) backbone are obtained by the condensation polymerization of methyl and octanyl N-substituted BIMs with 4,4'-difluoro-diphenylsulfone and 4,4'-difluoro-diphenylket... Conjugated polymers with bisindolylmaleimide (BIM) backbone are obtained by the condensation polymerization of methyl and octanyl N-substituted BIMs with 4,4'-difluoro-diphenylsulfone and 4,4'-difluoro-diphenylketone. The structures of polymers are confirmed by F!rlR and NMR spectroscopy. The polymers exhibit both high glass transition temperatures (Tg 〉 175℃) and high decomposition temperatures (T5 〉 395 ℃). Meanwhile, The uV-vis absorption and fluorescence spectra of the polymers are similar to the corresponding substituted BIMs. The quantum chemistry calculations indicate that the first excited states of polymers are mostly contributed by BIM structures. 展开更多
关键词 Bisindolylmaleimide Heat-resistant polymer Photoluminescence DFT calculations
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