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Molecular Dynamics Simulation Studies on the Micromorphology and Proton Transport of Nafion/Ti_(3)C_(2)T_(x) Composite Membrane

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Chinese Journal of Polymer Science 2024年第3期42卷 373-387,I0009页

作者： Zhi-Yue Han Su-Peng pei Chun-Yang Yu yong-Feng Zhou School of Chemical and Environmental Engineering Shanghai Institute of TechnologyShanghai 201418China School of Chemistry&Chemical Engineering Frontiers Science Center for Transformative MoleculesShanghai Key Laboratory of Electrical Insulation and Thermal AgingShanghai Jiao Tong UniversityShanghai 200240China Key Laboratory of Green and High-end Utilization of Salt Lake Resources Chinese Academy of SciencesXining 810008China

The perfluorosulfonic acid(PFSA) membrane doped with two-dimensional conductive filler Ti_(3)C_(2)T_(x) is a fuel cell proton exchange membrane with high application potential. Experimental studies showed that the proton conductivity of Nafion/Ti_(3)C_(2)T_(x) composite membrane is improved significantly compared with that in pure Nafion. However, the microscopic mechanism of doping on the enhancement of membrane performance is remain unclear now. In this work, molecular dynamics simulation was used to investigate the microscopic morphology and proton transport behaviors of Nafion/Ti_(3)C_(2)T_(x) composite membrane at the molecular level. The results shown that there were significant differences about the diffusion kinetics of water molecules and hydroxium ions in Nafion/Ti_(3)C_(2)T_(x) at low and high hydration levels in the nanoscale region.With the increase of water content, Ti_(3)C_(2)T_(x) in membrane was gradually surrounded by ambient water molecules to form a hydration layer, and forming a relatively continuous proton transport channel between Nafion polymer and Ti_(3)C_(2)T_(x) monomer. The continuous proton transport channel could increase the number of binding sites of proton and thus achieving high proton conductivity and high mobility of water molecules at higher hydration level. The current work can provide a theoretical guidance for designing new type of Nafion composite membranes.

关键词： Nafion/Ti_(3)C_(2)T_(x)composite membrane Proton transport Molecular dynamics simulation

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Tetraphenylethene-based hole transporting material for highly efficient and stable perovskite solar cells

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Science China Chemistry 2024年第6期67卷 2009-2015页

作者： Peng Wang pei Yuan Chenghao Ge Rongjun Zhao Lin Xie yong Hua School of Materials and Energy Yunnan UniversityKunming650091China

2,2,7,7-Tetrakis-(N,N-di-p-methoxyphenylamine)-9,9-spirobifluorene(Spiro-OMeTAD)has been identified as the most widely used and effective hole transporting material(HTM)in perovskite solar cells(PSCs).However,the complicated multistep synthesis and low intrinsic hole mobility of Spiro-OMe TAD limit its commercialized application.Therefore,developing highly efficient HTMs with less synthetic steps becomes increasingly important.Moreover,understanding hot carriers transfer dynamics at the interface of perovskite layer and hole transport layer is crucial for further enhancing PSCs performance towards Shockley-Queisser limit,which still lacks full investigation to date.Herein,a new HTM based on tetraphenylethene(WP1)was successfully synthesized by a simple one-step reaction process.It was found that WP1-based HTM exhibits more matched energy level,higher hole mobility and conductivity than those of the control Spiro-OMe TAD.The femtosecond transient absorption results reveal that the transfer rate of hot holes in perovskite/WP1 sample is four times higher than that of perovskite/Spiro-OMeTAD,thereby helping enhance the device performance.Consequently,the efficiency of PSCs is enhanced to 24.04%(WP1)from 22.85%(Spiro-OMeTAD).Moreover,the un-encapsulated device prepared with WP1 exhibits better long-term stability,retaining 87%of its initial PCE value after storing for 72 days under air environment,while the reference device shows76%of its initial value.This work indicates that simple tetraphenylethene-based organic small molecule could be a very promising HTM candidate for highly efficient PSCs,and gives some significant insights for understanding intrinsic hot carriers transfer dynamics in device.

关键词： tetraphenylethene hole transporting material perovskite solar cells mobility hot carrier

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Spectral Selectivity of CdTe Cells with Substrate Configuration for Photovoltaic/Thermal Applications

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Journal of Thermal Science 2024年第4期33卷 1542-1553页

作者： CHEN Ken HU Kongfu ZHAO Bin CHEN Tao HAO yong pei Gang Department of Thermal Science and Energy Engineering University of Science and Technology of China Key Laboratory of Solar Thermal Conversion of Anhui Province Hefei National Laboratory for Physical Sciences at Microscale Department of Materials Science and EngineeringUniversity of Science and Technology of China Institute of Engineering Thermophysics Chinese Academy of Sciences University of Chinese Academy of Sciences

Existing photovoltaic cells with high infrared emissivity generate huge radiative heat loss in photovoltaic/thermal applications and degrade the photothermal performance.The purpose of this work is to evaluate the full spectral absorptivity of CdTe cells to find a spectrally selective photovoltaic cell for photovoltaic/thermal applications.To this end,the solar absorptivity and mid-infrared thermal emissivity of CdTe cells were tested by ellipsometry,UV-Vis-NIR spectrophotometer,and Fourier transform infrared spectrometer.The experimental results show that the AM 1.5 solar spectrum weighted absorptivity of the substrate configuration CdTe cell reaches 0.91,and the mid-infrared emissivity is only 0.29,while the superstrate configuration cell emissivity is as high as 0.9.Further research shows that substrate configuration with a transparent conductive layer on top can be flexibly grown on metal foils and has spectral selectivity with high solar absorptivity and low mid-infrared emissivity should be considered in the future for photovoltaic/thermal applications.

关键词： photovoltaic/thermal spectral selectivity substrate configuration CdTe cell ITO

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Three-stage alloying of[Ag_(44)(p-MBA)_(30)]^(4−)cluster with[Au_(2)(p-NTP)_(2)Cl]^(−)

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Nano Research 2022年第8期15卷 7742-7751页

作者： Baoyu Huang Xiaomei Zhao yong pei Department of Chemistry Key Laboratory of Environmentally Friendly Chemistry and Applications of Ministry of EducationKey Laboratory for Green Organic Synthesis and Application of Hunan ProvinceXiangtan UniversityXiangtan 411105China

Precise control of alloying sites has long been a challenge,yet little has been achieved in the atomic-level manipulation of metallic nanomaterials.This study reported a three-stage metal and motif exchange mechanism of alloying reaction of an atomically precise ligand-protected[Ag_(44)(p-MBA)_(30)]^(4−)(p-MBA=para-mercaptobenzoic acid)cluster with[Au_(2)(p-NTP)_(2)Cl]^(−)(p-MBA=para-mercaptobenzoic acid).During the first stage(Stage I),an exchange of ligand-shell metal atoms took place.During the second stage(Stage II),the motif exchanged on the[AuAg_(43)(p-MBA)_(30)]^(4−)cluster.During the third stage(Stage III),the Au(I)atom in the ligand-shell was swapped with a Ag(0)atom of the icosahedral Ag12-core.The density functional theory(DFT)calculation results demonstrated that the metal exchange proceeded via different mechanisms at the different reaction stages.In reaction Stages I and II,the metal exchange proceeded via formation of a dianionic[Ag_(44)(p-MBA)_(30)]^(4−)-[Au_(2)(p-NTP)_(2)Cl]^(−)intermediate and then broke and recombined with the ligand-shell.In Stage III,the diffusion of the Au(I)to icosahedral Ag12-core(Stage III)was proceeded via a motif catalyzed heterometal atom diffusion mechanism.We hope that this work will provide a new perspective for the precise control of alloy position in alloyed nanomaterials.

关键词： metal cluster alloying mechanism density functional theory(DFT)calculations metal exchange

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Efficacy and Safety of Bufei Jiedu Granules in Treating Multidrug-Resistant Pulmonary Tuberculosis: A Multi-center, Double-Blinded and Randomized Controlled Trial

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Chinese Journal of Integrative Medicine 2024年第7期30卷 579-587页

作者： ZHANG Shao-yan QIU Lei ZHANG Shun-xian XIAO He-ping CHU Nai-hui ZHANG Xia ZHANG Hui-qiang ZHENG pei-yong ZHANG Hui-yong LU Zhen-hui Institute of Respiratory Diseases Longhua Hospital Shanghai University of Traditional Chinese Medicine Clinical Research Center Shanghai University of Traditional Chinese Medicine Department of Tuberculosis Shanghai Pulmonary HospitalTongji University Department of Tuberculosis Beijing Chest Hospital Capital Medical University Department of Tuberculosis the Second Hospital of Nanjing Department of Tuberculosis the First Hospital Affiliated to Xinxiang Medical College

Objective: To assess the efficacy and safety of Bufei Jiedu(BFJD) Granules as adjuvant therapy for patients with multidrug-resistant pulmonary tuberculosis(MDR-PTB). Methods: A large-scale, multi-center, double-blinded, and randomized controlled trial was conducted in 18 sentinel hospitals in China from December 2012 to December 2016. A total of 312 MDR-PTB patients were randomly assigned to BFJD Granules or placebo groups(1:1) using a stratified randomization method, which both received the long-course chemotherapy regimen for 18 months(6 Am-Lfx-P-Z-Pto, 12 Lfx-P-Z-Pto). Meanwhile, patients in both groups also received BFJD Granules or placebo twice a day for a total of 18 months, respectively. The primary outcome was cure rate. The secondary outcomes included time to sputum-culture conversion, changes in lung cavities and quality of life(QoL) of patients. Adverse reactions were monitored during and after the trial. Results: A total of 216 cases completed the trial, 111 in the BFJD Granules group and 105 in the placebo group. BFJD Granules, as adjuvant treatment, increased the cure rate by 13.6% at the end of treatment, compared with the placebo(58.4% vs. 44.8%, P=0.02), and accelerated the median time to sputum-culture conversion(5 months vs. 11 months). The cavity closure rate of the BFJD Granules group(50.6%, 43/85) was higher than that of the placebo group(32.1%, 26/81; P=0.02) in patients who completed the treatment. At the end of the intensive treatment, according to the 36-item Short Form, the BFJD Granules significantly improved physical functioning, general health, and vitality of patients relative to the placebo group(all P<0.01). Overall, the death rates in the two groups were not significantly different; 5.1%(8/156) in the BFJD Granules group and 2.6%(4/156) in the placebo group. Conclusions: Supplementing BFJD Granules with the long-course chemotherapy regimen significantly increased the cure rate and cavity closure rate, and rapidly improved QoL of patients with MDR-PTB(Registration No. ChiCTR-TRC-

关键词： alternative medicine Chinese herbal formula Bufei Jiedu Granules multidrug-resistant tuberculosis long-course chemotherapy regimen randomized controlled trial

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Screened peptides from one-bead one-compound technique extend half-life of peptide drugs in circulation through binding to albumin

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Chinese Chemical Letters 2024年第3期35卷 384-388页

作者： Yi-Jing Li Lingze Zhang Ming-Hao Pang pei-pei Yang Lu-Ming Guo Kuo Zhang Da-yong Hou Lei Wang Hao Wang Hui Cao State Key Laboratory for Advanced Metals and Materials School of Materials Science and EngineeringUniversity of Science and Technology BeijingBeijing 100083China CAS Center for Excellence in Nanoscience CAS Key Laboratory for Biomedical Effects of Nanomaterials NanosafetyNational Center for Nanoscience and Technology(NCNST)Beijing 100190China

Peptide drugs are known for their high biological safety.However,compared with small molecule drugs,peptide drugs are easily oxidized and hydrolyzed as well as short in half-life.Herein,inspired by the long circulation of albumin in blood,we screened albumin binding peptides(ABPs)from a one-bead one-compound(OBOC)peptide library to increase the half-life of peptide drugs.Beads displaying random peptides were screened using fluorescent labeled human serum albumin.Fluorescent beads with specific binding to albumin were isolated for sequencing.The selected ABPs can effectively bind to albumin,thus possessing the long circulation of albumin.The dissociation constant(K_(D))of ABPs to albumin is up to 1×10^(-8)mol/L.Once one of ABPs(ABP2)was coupled to triptorelin,the circulation half-life of triptorelin in mice was significantly prolonged to 263.50 h much longer than that of triptorelin alone(179.07 h).In addition,the combination therapy using ABP-conjugated triptorelin and doxorubicin(DOX)can effectively inhibit the proliferation of tumor cells in mice.The OBOC screening strategy and resulting ABPs showed great potential for enhancing the delivery efficiency of peptide drugs.

关键词： One-bead one-compound Combinatorial library Albumin binding Drug delivery Triptorelin

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An Outbreak of Serogroup Y Meningococcal Meningitis in a Private Secondary Vocational School-Guangzhou City,Guangdong Province,China,2023

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China CDC weekly 2024年第12期6卷 242-246,I0005页

作者： Xiang Zeng Qing He Yilan Li yong Zhou Xiaoping Shao pei Hu Jian Liang Yudan Song Chao Ma Lijie Zhang Limei Sun Lei Luo Chinese Field Epidemiology Training Program Chinese Center for Disease Control and PreventionBeijingChina Zhuhai Center for Disease Control and Prevention Zhuhai CityGuangdong ProvinceChina Guangdong Center for Disease Control and Prevention Guangzhou CityGuangdong ProvinceChina Guangzhou Center for Disease Control and Prevention Guangzhou CityGuangdong ProvinceChina Institute of Public Health Guangzhou Medical University&Guangzhou Center for Disease Control and PreventionGuangzhou CityGuangdong ProvinceChina Department of the National Immunization Programme Chinese Center for Disease Control and PreventionBeijingChina

What is already known about this topic?The inclusion of meningococcal vaccines in the National Immunization Program(NIP)over several years has significantly reduced the incidence of meningococcal meningitis in China to historic lows.Worldwide,there has been a diversification of meningococcal serogroups,leading to a shift in dominant serogroups in China from serogroup A to serogroups C and B,accompanied by a rise in reports of serogroups Y and W.What is added by this report?An outbreak of serogroup Y Neisseria meningitidis(Nm)in a secondary vocational school involved a single confirmed severe case and 24 individuals with laboratory-confirmed Nm carriage.Epidemiological investigation revealed that the outbreak was localized to the classroom of the confirmed case.Prolonged close contact within a confined space was identified as a significant risk factor for Nm transmission.The genotype sequence identified was type 1655(ST-1655),which is categorized under clonal complex 23(CC-23)and bears resemblance to 8 previously confirmed cases of serogroup Y meningococcal meningitis within Guangdong Province.This suggests that serogroup Y infections continue to sporadically emerge and have become prevalent strains.What are the implications for public health practice?This outbreak underscores the critical need to enhance surveillance of meningococcal serogroups and population carrier,and advocate for vaccination with MenY-containing vaccines.

关键词： break Secondary Guangdong

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Carbon dots-derived three-dimensional-ordered macroporous host with high penetrability and catalytic activity for LSBs under lean electrolyte

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Rare Metals 2024年第6期43卷 2560-2573页

作者： Jiao-Zi Duan Hua-Yu pei Quan Yang Xue Li Xin Ba Xue yong Jun-Ling Guo Si-Yu Lu Green Catalysis Center College of ChemistryZhengzhou University Country State Center for International Cooperation On Designer Low-Carbon & Environmental Materials School of Materials Science and EngineeringZhengzhou University Hubei Institute of Quality Supervision Inspection Department of Chemistry University of Sheffield

The practical energy density of lithium-sulfur batteries（LSBs） is seriously limited by the high electrolyte-to-sulfur ratios（E/S）.The E/S can be reduced by employing hosts with easy-to-infiltrate structure that ensures the uniform distribution of a lean electrolyte and high catalytic activity that can suppress "shuttle effect" via accelerating the slow conversion of soluble poly sulfides to insoluble sulfides.Among the easy-to-infiltrate structures,the three-dimensional-ordered macroporous（3DOM）structure is easier to scale preparation and more suitable for the existing industrial processes.However,it is difficult to obtain the 3DOM with（1） high penetrability due to the high viscosity of frequently-used organic polymer precursors and（2） high catalytic activity due to the low confinement effect,meaning that uniformly dispersed small-sized catalytic materials are difficult to load on 3DOM.Herein,using carbon dots（CDs） with both organic and inorganic properties as a precursor and aggregation limiting agent,a 3DOM host with high penetrability and homodispersed Ni particles of small sizes（Ni-CDs-3DOM）was synthesized.In this host:（1） CDs precursor with suitable viscosity can improve the penetrability.（2） CDs can effectively inhibit the agglomeration of Ni particles.（3） Uniformly dispersed small-size Ni particles offer high-efficiency catalytic activity toward sulfur reactions.Consequently,the Ni-CDs-3DOM/sulfur cathode exhibits high sulfur utilization and stable cycling performance even under high sulfur loading(5.5 mg·cm-1) and low E/S(6.5 μl·mg-1).This work indicates the usefulness of CDs in constructing hosts for LSBs with high energy density.

关键词： Lithium–sulfur batteries Carbon dots Catalytic action Easy-to-infiltrate structure Lean electrolyte

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Investigating the causal associations between five anthropometric indicators and nonalcoholic fatty liver disease:Mendelian randomization study

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World Journal of Clinical Cases 2024年第7期12卷 1215-1226页

作者： Xian-pei Xiao yong-Jun Dai Yu Zhang Meng Yang Jian Xie Guo Chen Zheng-Jun Yang Department of Oncology Luojiang District People's Hospital of Deyang CityDeyang 618000Sichuan ProvinceChina Department of Orthopaedics Luojiang District People's Hospital of Deyang CityDeyang 618000Sichuan ProvinceChina Department of Infectious Diseases Hospital of Chengdu University of Traditional Chinese MedicalChengdu 610500Sichuan ProvinceChina

BACKGROUND Although the etiology of nonalcoholic fatty liver disease(NAFLD)has not been thoroughly understood,the emerging roles of anthropometric indicators in assessing and predicting the risk of NAFLD have been highlighted by accumulating evidence.AIM To evaluate the causal relationships between five anthropometric indicators and NAFLD employing Mendelian randomization(MR)design.METHODS The Anthropometric Consortium provided genetic exposure data for five anthropometric indicators,including hip circumference(HC),waist circumference(WC),waist-to-hip ratio(WHR),body mass index(BMI),and body fat percentage(BF).Genetic outcome data for NAFLD were obtained from the United Kingdom Biobank and FinnGen Consortium.Genome-wide significant single nucleotide polymorphisms were chosen as instrumental variables.Univariable MR(UVMR)and multivariable MR(MVMR)designs with analytical approaches,including inverse variance weighted(IVW),MR-Egger,weighted median(WM),and weighted mode methods,were used to assess the causal relationships between anthropometric indicators and NAFLD.RESULTS Causal relationships were revealed by UVMR,indicating that a higher risk of NAFLD was associated with a perunit increase in WC[IVW:odds ratio(OR)=2.67,95%CI:1.42-5.02,P=2.25×10^(−3)],and BF was causally associated with an increased risk of NAFLD(WM:OR=2.23,95%CI:1.07-4.66,P=0.033).The presence of causal effects of WC on the decreased risk of NAFLD was supported by MVMR after adjusting for BMI and smoking.However,no causal association between BF and NAFLD was observed.In addition,other causal relationships of HC,WHR(BMI adjusted),and BMI with the risk of NAFLD were not retained after FDR correction.CONCLUSION This study establishes a causal relationship,indicating that an increase in WC is associated with a higher risk of NAFLD.This demonstrates that a suitable decrease in WC is advantageous for preventing NAFLD.

关键词： Anthropometric indicator Waist circumference Nonalcoholic fatty liver disease Mendelian randomization Genetic variant

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Estimating the Scarlet Fever Epidemics Using a Seasonal Autoregressive Fractionally Integrated Moving Average Model

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Biomedical and Environmental Sciences 2024年第3期37卷 336-340页

作者： WANG yong Bin XUE Chen Lu ZHOU pei Ping ZHANG Bing Jie XU Chun Jie Department of Epidemiology and Health Statistics School of Public HealthThe First Affiliated Hospital of Xinxiang Medical UniversityXinxiang 453003HenanChina Beijing Key Laboratory of Antimicrobial Agents/Laboratory of Pharmacology Institute of Medicinal BiotechnologyChinese Academy of Medical Sciences&Peking Union Medical CollegeBeijing 100050China

Scarlet fever(SF)is a common infectious disease caused by group A streptococcus(GAS)[1].During the 18th and 19th centuries,SF was a significant cause of mortality in children aged 5-15 years worldwide[2].The incidence and fatality rates of SF have decreased remarkably due to the widespread use of effective antibiotics and improvements in diet and sanitation[3].However,the recent resurgence of SF has sparked significant interest in infectious diseases[1,3].Given the insufficient understanding of the triggers that cause SF outbreaks and the absence of available vaccines to prevent GAS infection to date[1],effective prevention and control programs are needed to manage the ongoing spread of SF.

关键词： prevention mortality let

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