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Molecular Dynamics Simulations of Stretch-Induced Crystal Changes in Crystallized Polyethylene/Carbon Nanotubes Nanocomposites

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Chinese Journal of Polymer Science 2023年第9期41卷 1425-1438,I0007页

作者： Yu-Hang Zhou Jun Yang Zhi-Ping Zhou Tong-Fan Hao yi-jing nie Research School of Polymeric Materials School of Materials Science and EngineeringJiangsu UniversityZhenjiang212013China

Understanding deformation mechanisms in semi-crystalline polymers during stretching is useful for guiding the processing of highperformance polymer products. In the current work, molecular dynamics simulations were performed to investigate the crystal changes in crystallized polyethylene/carbon nanotube nanocomposites during uniaxial stretching. Both crystal fragmentation and melting occur at low strains. Crystals with small sizes are easier to melt, while those with large sizes would break into smaller crystals. In addition, crystals in interfacial regions are more likely to melt or break due to the orientation motion of carbon nanotubes. It was also found that the recrystallization process is closely related to the stretch-induced orientation of chain segments. After orientation of chain segments along stretching direction is saturated,the recrystallization of highly oriented segments dominates. The current simulation findings are effective complements to the theories of the mechanism of plastic deformation in semicrystalline polymers.

关键词： Molecular dynamics simulation Carbon nanotubes Stretching Melting and recrystallization

STRESS-INDUCED POLYMER DEFORMATION IN SHEAR FLOWS

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Chinese Journal of Polymer Science 2013年第11期31卷 1590-1598页

作者： Juan Li yi-jing nie Yu Ma 胡文兵 Department of Polymer Science and Engineering State Key Laboratory of Coordination ChemistrySchool of Chemistry and Chemical EngineeringNanjing University

By means of dynamic Monte Carlo simulation of bulk lattice polymers in Couette shear flow, it was demonstrated that in addition to velocity gradient the constant driving forces acting as the activation aspect of shear stresses can also raise polymer deformation. Moreover, enhancing driving forces in a flow without any velocity gradient can reproduce non- Newtonian fluid behaviors of long-chain polymers. The simulations of Poiseuille shear flow with a gradient of shear stresses show that, the velocity gradient dominates small deformation in the flow layers of low shear stresses, while the shear stress dominates large deformation in the flow layers of high shear stresses. This result implies that the stress-induced deformation could be mainly responsible for the occurrence of non-Newtonian fluid behaviors of real polymers at high shear rates.

关键词： Polymer deformation Monte Carlo simulation Shear flow.

Hematite-facilitated microbial ammoxidation for enhanced nitrogen removal in constructed wetlands

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Frontiers of Environmental Science & Engineering 2024年第7期18卷 35-45页

作者： Hao Qin Wenbo nie Duo yi Dongxu Yang Mengli Chen Tao Liu yi Chen Key Laboratory of the Three Gorges Reservoir Region's Eco-Environment(Ministry of Education) Chongqing UniversityChongqing 400045China College of Environment and Ecology Chongqing UniversityChongqing 400045China Faculty of Geosciences and Environmental Engineering Southwest Jiaotong UniversityChengdu 610031China

Constructed wetlands(CWs)are widely applied for decentralized wastewater ***,achieving efficient removal of ammonia(NH+-N)has proven challenging due to insufficient *** this study,natural hematite(Fe,O3)was employed as a CW substrate(H-CWs)for the first time to drive anaerobic ammonia oxidation coupled with iron(I)reduction(Feammox).Compared to gravel constructed wetlands(G-CWs),ammonia removal was enhanced by 38.14%to 54.03%and nitrous oxide(N_(2)0)emissions were reduced by 34.60%in *** synergistic removal of ammonia and nitrate by H-CWs also resulted in the absence of ammoxidation *** and 15N isotope tracer incubations showed that Feammox accounting for approximately 40%of all ammonia removal in the *** enrichment of iron phosphate(Fe_(3)Fe_(4)(PO_(4))_(6))promoted the accumulation of the Feammox intermediate compound *** nanowires were observed on the surface of H-CW substrates as well,suggesting that the observed biological ammoxidation was most likely related to extracellular electron transfer(EET).Microbial and metagenomics analysis revealed that H-CWs elevated the integrity and enhanced the abundance of functional microorganisms and genes associated with nitrogen ***,the efficient ammonia removal in the absence of O2 together with a reduction in N_(2)O emissions as described in this study may provide useful guidance for hematite-mediated anaerobic ammonia removal in CWs.

关键词： Constructed wetlands Nitrogen removal Feammox Hematite Iron cycle

Protective mechanism of quercetin in alleviating sepsis-related acute respiratory distress syndrome based on network pharmacology and in vitro experiments

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World Journal of Emergency Medicine 2024年第2期15卷 111-120页

作者： Weichao Ding Wei Zhang Juan Chen Mengmeng Wang yi Ren jing Feng Xiaoqin Han Xiaohang Ji Shinan nie Zhaorui Sun Department of Emergency Medicine Jinling HospitalAffiliated Hospital of Medical SchoolNanjing UniversityNanjing 210002China Department of Emergency Medicine Jinling Clinical Medical College of Nanjing University of Chinese MedicineNanjing 210002China Department of Emergency Medicine the Affiliated Hospital of Xuzhou Medical UniversityXuzhou 221002China Department of Emergency Medicine Xuzhou Municipal Hospital Affiliated to Xuzhou Medical UniversityXuzhou 221000China

BACKGROUND:Sepsis-related acute respiratory distress syndrome(ARDS)has a high mortality rate,and no effective treatment is available *** is a natural plant product with many pharmacological activities,such as antioxidative,anti-apoptotic,and anti-inflammatory *** study aimed to elucidate the protective mechanism of quercetin against sepsis-related ***:In this study,network pharmacology and in vitro experiments were used to investigate the underlying mechanisms of quercetin against sepsis-related *** targets and signaling pathways of quercetin against sepsis-related ARDS were screened and were verified by in vitro ***:A total of 4,230 targets of quercetin,360 disease targets of sepsis-related ARDS,and 211 intersection targets were obtained via database *** the 211 intersection targets,interleukin-6(IL-6),tumor necrosis factor(TNF),albumin(ALB),AKT serine/threonine kinase 1(AKT1),and interleukin-1β(IL-1β)were identified as the core targets.A Gene Ontology(GO)enrichment analysis revealed 894 genes involved in the inflammatory response,apoptosis regulation,and response to *** Encyclopedia of Genes and Genomes(KEGG)enrichment analysis identified 106 *** eliminating and generalizing,the hypoxia-inducible factor-1(HIF-1),TNF,nuclear factor-κB(NF-κB),and nucleotide-binding and oligomerization domain(NOD)-like receptor signaling pathways were *** docking revealed that quercetin had good binding activity with the core ***,quercetin blocked the HIF-1,TNF,NF-κB,and NODlike receptor signaling pathways in lipopolysaccharide(LPS)-induced murine alveolar macrophage(MH-S)*** also suppressed the inflammatory response,oxidative reactions,and cell ***:Quercetin ameliorates sepsis-related ARDS by binding to its core targets and blocking the HIF-1,TNF,NF-κB,and NOD-like receptor signaling pathways to reduce inflammation,cell apoptosis,and oxidative

关键词： Quercetin Sepsis-related acute respiratory distress syndrome Network pharmacology

From VIB‑to VB‑Group Transition Metal Disulfides:Structure Engineering Modulation for Superior Electromagnetic Wave Absorption

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Nano-Micro Letters 2024年第2期16卷 218-257页

作者： Junye Cheng Yongheng Jin jinghan Zhao Qi jing Bailong Gu Jialiang Wei Shenghui yi Mingming Li Wanli nie Qinghua Qin Deqing Zhang Guangping Zheng Renchao Che Department of Materials Science Shenzhen MSU-BIT UniversityShenzhen 517182People’s Republic of China School of Materials Science and Engineering Beijing Institute of TechnologyBeijing 100081People’s Republic of China School of Materials Science and Engineering Qiqihar UniversityQiqihar 161006People’s Republic of China Department of Mechanical Engineering Hong Kong Polytechnic UniversityHung HomKowloonHong KongPeople’s Republic of China Laboratory of Advanced Materials Shanghai Key Lab of Molecular Catalysis and Innovative MaterialsFudan UniversityShanghai 200438People’s Republic of China Zhejiang Laboratory Hangzhou 311100People’s Republic of China

The laminated transition metal disulfides(TMDs),which are well known as typical two-dimensional(2D)semiconductive materials,possess a unique layered structure,leading to their wide-spread applications in various fields,such as catalysis,energy storage,sensing,*** recent years,a lot of research work on TMDs based functional materials in the fields of electromagnetic wave absorption(EMA)has been carried ***,it is of great significance to elaborate the influence of TMDs on EMA in time to speed up the *** this review,recent advances in the development of electromagnetic wave(EMW)absorbers based on TMDs,ranging from the VIB group to the VB group are *** compositions,microstructures,electronic properties,and synthesis methods are presented in ***,the modulation of structure engineering from the aspects of heterostructures,defects,morphologies and phases are systematically summarized,focusing on optimizing impedance matching and increasing dielectric and magnetic losses in the EMA materials with tunable EMW absorption *** as well as the challenges are also identified to guide the design of new TMDs based dielectric EMA materials with high performance.

关键词： Transition metal disulfides Electromagnetic wave absorption Impedance matching Structure engineering modulation

Simultaneous removal of sulfur dioxide and nitrogen oxide from flue gas by phosphorus sludge:The performance and absorption mechanism

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Chinese Journal of Chemical Engineering 2024年第1期65卷 212-221页

作者： Yuanyuan yin Xujun Wang Lei Xu Binbin He Yunxiang nie yi Mei Faculty of Chemical Engineering Kunming University of Science and TechnologyKunming 650500China Yunnan Provincial Key Laboratory of Energy Saving in Phosphorus Chemical Engineering and New Phosphorus Materials Kunming 650500China The Higher Educational Key Laboratory for Phosphorus Chemical Engineering of Yunnan Province Kunming 650500China

Developing low-cost and green simultaneous desulfurization and denitrification technologies is of great significance for sulfur dioxide(SO_(2))and nitrogen oxide(NO_(x))emission control at low temperatures,especially for small and medium-sized coal-fired boilers and ***,phosphorus sludge,an industrial waste from the production process of yellow phosphorus,has been developed to simultaneously eliminate SO_(2)and NO_(x)from coal-fired flue *** key factors affecting the experimental results indicate that desulfurization and denitrification efficiency of over 95%can be achieved at a low temperature of 55℃.Further,the absorption mechanism was investigated by characterizing the solid and liquid phases of the phosphorus sludge during the absorption *** efficient removal of SO_(2)is attributed to the abundance of iron(Fe^(3+))and manganese(Mn^(2+))in the ***_(2)can be rapidly catalyzed and converted to SO_(4)^(2-)by *** key to NOx removal is the oxidation of NO toward watersoluble high-valent nitrogen oxides by oxidizing reactive substances induced via yellow phosphorus,which are then absorbed by water and converted to NO_(3)^(-).Meanwhile,yellow phosphorus is oxidized to phosphoric acid(H_(3)PO_(4)).The spent absorption slurry can be reused through wet process phosphoric acid production,as it contains sulfuric acid(H_(2)SO_(4)),nitric acid(HNO_(3)),and H_(3)PO_(4).Accordingly,this is a technology with broad application prospects.

关键词： Absorption Oxidation Multiphase reaction Phosphorus sludge Yellow phosphorus Low temperature

Integrated interconnected porous and lamellar structures realized fast ion/electron conductivity in high-performance lithium-sulfur batteries

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Chinese Chemical Letters 2024年第6期35卷 161-167页

作者： Ya Song Mingxia Zhou Zhu Chen Huali nie Jiao-jing Shao Guangmin Zhou School of Materials and Metallurgy Guizhou UniversityGuiyang 550025China Medical College of Guizhou University Guiyang 550025China College of Biological Science and Medical Engineering Donghua UniversityShanghai 201620China Shenzhen Geim Graphene Center Tsinghua Shenzhen International Graduate SchoolTsinghua UniversityShenzhen 518055China

The practical application of high-energy-density lithium-sulfur(Li-S)batteries have been highly praised for energy storage devices,while are largely hindered by the“shuttling effect”.Herein,core-shell carbon spheres composed of interlinked porous core and lamellar shell were designed to restrain the polysulfide *** microporous structure with pore size of around 1 nm effectively trap lithium ***,the interconnected porous core shortens the ion transfer distance and the lamellar carbon shell endows the carbon spheres with fast electron conduction,finally facilitating polysulfide conversion ***,the Li-S batteries with the carbon spheres as the interlayer show high discharge specific capacity of 1002 m Ah/g at 2 C with 574 m Ah/g remaining after 600 cycles,and high areal capacity of 5.48 m Ah/cm^(2) with sulfur loading of 4.67 mg/cm^(2) at 0.1 *** corresponding pouch cells also exhibit stable cycling stability with an initial discharge specific capacity of 1082 m Ah/g at 0.1 C.

关键词： Interlayer Shuttle effect Strong adsorption Porous carbon spheres Lithium-sulfur batteries

Stereocomplex Crystallization in Asymmetric Diblock Copolymers Studied by Dynamic Monte Carlo Simulations

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Chinese Journal of Polymer Science 2021年第5期39卷 632-639,I0008页

作者： ying Xu Jun Yang Zong-Fa Liu Zhi-Ping Zhou Zhao-Peng Liang Tong-Fan Hao yi-jing nie Research School of Polymeric Materials School of Materials Science and EngineeringJiangsu UniversityZhenjiang 212013China Institute of Green Chemistry and Chemical Technology Jiangsu UniversityZhenjiang 212013China

Stereocomplex crystallization in asymmetric diblock copolymers was studied using dynamic Monte Carlo simulations,and the key factor dominating the formation of stereocomplex crystallites(SCs)was *** asymmetric diblock copolymers with higher degree of asymmetry exhibit larger difference between volume fractions of beads of different blocks,and local miscibility between different kinds of beads is lower,leading to lower SC *** minimize the interference from volume fraction of beads,the SC formation in blends of asymmetric diblock copolymers was also *** the cases where the volume fractions of beads of different blocks are the same,similar local miscibility between beads of different blocks and similar SC content was *** findings indicate that the volume fraction of beads of different blocks is a key factor controlling the SC formation in the asymmetric diblock *** SC content can be regulated by adjusting the difference between the contents of beads of different blocks in asymmetric diblock copolymers.

关键词： Asymmetric diblock copolymers Monte Carlo simulations Stereocomplex crystallization

Facile and effective synthesis strategy for terbium-doped hydroxyapatite toward photoelectric devices and flexible functional fibers

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Rare Metals 2024年第4期43卷 1713-1723页

作者： Xiao-Dong Zhang Kun nie Zi-Yao Hu Ran-Ran Zhou Xiu-Qiang Duan Wu-Bin Dai Song-Song nie Song-Jun Yao Luo-Xin Wang Le-Fu Mei Hua Wang yi-yi Yao Xiao-Xue Ma Hubei Key Laboratory for New Textile Materials and Applications and State Key Laboratory of New Textile Materials and Advanced Processing Technology School of Materials Science and EngineeringWuhan Textile UniversityWuhan430200China Key Laboratory of Testing and Tracing of Rare Earth Products for State Market Regulation Jiangxi University of Science and TechnologyGanzhou341000China Hubei Key Laboratory of Plasma Chemistry and Advanced Materials and Key Laboratory of Green Chemical Engineering Process of Ministry of Education Wuhan Institute of TechnologyWuhan430205China

As a material with good biocompatibility,hydroxyapatite(HAP)can have optical properties after doping with various rare earth *** a biocompatible fluorescent material,doped HAP could have broad applications in biological probes,drug delivery,optoelectronic materials,fluorescence anti-counterfeiting,and other *** this paper,we put forward the preparation of HAP doped with terbium(Ⅲ)ions(Tb^(3+))by hydrothermal *** controlling the Tb^(3+)doping content in reaction and the reaction time,the changes in HAP's structure,morphology,and luminescence properties under different conditions were *** the doping amount of Tb^(3+)reached an optimal value,the dipole-quadrupole would occur and the concentration would be *** control experiment showed that the optimal Tb3+content was 7.5×10^(-5)mol,which showed the best fluorescence ***,a non-luminous material,was rarely used in the field of fluorescent anti-counterfeiting and photoelectric *** proposed to prepare a luminescent aramid/polyphenylene sulfide(ACFs/PPS)fiber paper and a new light-emitting diode(LED)using the Tb-doped HAP *** composite sample exhibited an excellent stability and fluorescence performance,which also demonstrated a possibility of HAP applications in anticounterfeiting and *** introduction of Tb3+dopant HAP was done to give HAP optical properties and broaden the application range of HAP.

关键词： Hydroxyapatite Rare earth luminescence Photoelectric device Aramid Polyphenylene sulfide fiber paper Luminescent fiber