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Study of the Binding Mode of Quaternary Ammonium Cationic Surfactant to Firefly Luciferase and the Prediction of Binary Mixture Toxicity

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Chinese Journal of Structural Chemistry 2020年第6期39卷 1167-1177页

作者： MO Ling-Yun MA Wen KONG Song QIN Li-Tang LIANG Yan-Peng DAI Jun-Feng LIU Shu-Shen College of Environmental Science and Engineering Guilin University of TechnologyGuilin 541004China Guangxi Key Laboratory of Environmental Pollution Control Theory and Technology Guilin University of TechnologyGuilinGuangxi 541004China Guangxi Key Laboratory of Environmental Pollution Control Theory and Technology for Science and Education Combined with Science and Technology Innovation Base Guilin University of TechnologyGuilin 541004China Key Laboratory of Yangtze River Water Environment Ministry of EducationCollege of Environmental Science and EngineeringTongji UniversityShanghai 200092China

The wide use of quaternary ammonium cationic surfactants(QACs)results in their release into the *** surfactants have significant ***,existing toxicity data on QACs are still lacking,especially regarding the joint toxic effects of their *** computer simulation technology,molecular docking technology is commonly used for studying the mode of action of receptors docking with *** research of QACs mixture interaction is relatively rare,and the binding mode of QACs is *** this study,molecular docking technology was applied to explore the QAC binding mode,and the concentration addition(CA)and independent action(IA)models were applied for predicting the mixture *** luciferase(FLuc)was used as a macromolecular receptor,and five typical QACs:benzalkonium bromide(BLB),tetraethylammonium bromide(TLB),N,N,N-trimethyl-1-tetradecyl ammonium bromide(CTE),tetrabutylammonium chloride(TAC),and dodecyltrimethylammonium chloride(DTC)were used as small molecule *** docking technology was used to investigate the binding mode of macromolecules and small *** luminescence inhibitory effects of individual compounds and binary mixture on FLuc were determined by microplate toxicity assay of *** prediction of mixture toxicity was performed by CA and *** results showed that the relative toxicity follows:TLB

关键词： molecular docking firefly luciferase binding mode CA IA

A Li+-Flux-Homogenizing Separator for Long-Cycle Li Metal Anodes

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SSRN 2023年

作者： Ji, Yuanpeng Dong, Liwei Liu, Jipeng Xie, Haodong Zhong, Shijie Yang, Mengqiu Liu, Yuanpeng Yang, Chunhui Han, Jiecai He, Weidong MIIT Key Laboratory of Critical Materials Technology for New Energy Conversion and Storage School of Chemistry and Chemical Engineering Harbin Institute of Technology Harbin150080 China National Key Laboratory of Science and Technology on Advanced Composites in Special Environments Center for Composite Materials and Structures Harbin Institute of Technology Harbin150080 China State Key Laboratory of Urban Water Resource and Environment Harbin Institute of Technology Harbin150080 China Chongqing Research Institute Harbin Institute of Technology Chongqing401151 China School of Mechanical Engineering Chengdu University Chengdu610106 China

The uneven arrangement of pores and poor electrolyte affinity of separators made from polyolefins or poly(vinylidene difluoride) (PVDF) can result in disordered Li-ion (Li+) flux and rugged deposition layers, giving rise to continuous consumption of lithium salt and premature expiration of lithium metal batteries (LMBs). Although adjusting pore structure or modifying the surface of these separators is effective, it is space-occupied and not economically or industrially viable. Herein, we propose a novel and feasible method of incorporating the antistatic agent SN (SN), namely, octadecyl dimethyl hydroxyethyl quaternary ammonium nitrate, with the PVDF-HFP matrix to create a homogeneous composite separator (PVDF-HFP/SN) for LMBs. The ammonium head of the SN molecule provides numerous anion-friendly sites that can absorb PF6- ions in the electrolyte. This leads to a Li-affinity integrated matrix, which allows for uniformly distributed Li+ in the SN···PF6-···Li+ configurations. These configurations guarantee a homogeneous Li+ flux distribution and deposition, and further, reduce the consumption of lithium salt, ensuring the ultralong cycling dendrite-free Li anode. Hence, using the PVDF-HFP/SN separator, we achieve exceptional stability in a Li||Li symmetric cell for 1000 hours with the lowest overpotential at 0.5 mA cm-2 with a capacity of 1 mAh cm-2, and the Li||LiFePO4 cell demonstrates a capacity of 120.4 mAh g-1 with an unparalleled capacity retention of 93.4% after 1000 cycles at 2 C (1 C = 170 mA g-1). This innovative design strategy for functional separators shows great promise in expanding the operation lifespan of LMBs. © 2023, The Authors. All rights reserved.

关键词： Separators

Origin of burrow-associated dolomites and its reservoir implications: A case study from the Lower-Middle Ordovician carbonates of Tarim Basin(NW China)

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Journal of Earth Science 2022年

作者： Chuan Guo Daizhao Chen Yong Fu Xiqiang Zhou Cunge Liu College of Resources and Environmental Engineering， Key Laboratory of Karst Georesources and Environment， Ministry of Education， Guizhou University Guizhou Karst Environmental Ecosystems Observation and Research Station， Ministry of Education Institutions of Earth Science， Chinese Academy of Sciences University of Chinese Academy of Sciences Guangdong University of Petrochemical Technology

The Yingshan Formation of the Lower-Middle Ordovician in the Tarim Basin （NW China） was mainly deposited in a shallow platform， which was intensely bioturbated with burrows filled with both dolomites and calcites. This study aims to figure out the controls on the dolomitization of burrow infills and the effects on petroleum reservoir quality based on petrographic examination， fluid inclusion microthermometry， and isotopic （C-O-Sr） geochemical analyses. The differentiation of burrow-associated carbonates （dolomites and calcites） was likely controlled by the interactions of sea-level oscillations of variable orders and depositional environments. The burrow-associated dolomites （BADs） were precipitated in a relatively restricted （i.e.， lagoon） depositional environment during the lowstand of long-term sea level. In contrast， the burrow-associated calcites （BACs） were formed in a water circulation-improved lagoonal environment during the transgression of long-term sea level. Isotopic geochemical data indicate that the BADs in the Yingshan Formation were formed from slightly saline （i.e.， mesosaline to penesaline） seawater， whereas the BACs were precipitated from nearly normal seawater. In addition to the anoxic condition， the presence of marine-sourced organic matter and sulfate-reducing bacteria， and a sufficient supply of dolomitizing fluids enriched in magnesium ions (Mg;) and their Mg;concentration may have played a critical role in the formation of BADs. In the more permeable and disturbed burrow sediments as a result of burrowing， penetrating fluids with higher salinities and higher Mg;concentration relative to seawater favored dolomite precipitation. The fluids with seawater-like Mg;concentration， however， would lead to calcite precipitation. The progressive dolomitization of these burrowed sediments could have propagated the dolomitizing fronts and extended into ambient limestones， leading to the development of extensive dolomites. This dolomitization process can

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A Low Frequency Fiber Vibration Acceleration Sensor Based on Long Period Fiber Grating and Double-Clamped Beam

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SSRN 2022年

作者： Zhang, Limu Zhang, Wei Liu, Qishi Sun, Xiaoyan Hu, Youwang Duan, Jian State Key Laboratory of High Performance Complex Manufacturing College of Mechanical and Electrical Engineering Central South University Changsha410083 China Science and Technology on Reliability Physics and Application Technology of Electronic Component Laboratory Guangzhou510610 China

In this paper, we have designed, fabricated and characterized a fiber sensor for the measurement of low frequency vibration acceleration. The sensor structure based on a double-clamped beam and a long period fiber grating (LPFG) that inscribed in single mode fiber (SMF) by femtosecond laser. The LPFG stick tightly on top surface of the beam and its transmission spectrum changes with beam bending enabling vibration acceleration *** experimental results suggest that the sensor has an accurate and flat frequency response over a certain range of 1.5~10Hz, and the maximum frequency response error measured experimentally is 4.4%. The maximum measurable acceleration is 0.3g and the maximum acceleration sensitivity measured experimentally is 2.8mW/g with a linearity greater than 99.6%. The temperature drift of the sensor is 0.001g/°C and it also has good anti-interference ability and reliability at the same time. © 2022, The Authors. All rights reserved.

关键词： Single mode fibers

Necessity of incorporating realistic land surface parameters for trend analyses of potential evapotranspiration and drought

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Journal of Hydrology 2025年 655卷

作者： Sun, Shanlei Zhang, Yifang Mu, Mengyuan Bi, Zaoying Liu, Yi Li, Jinjian Zhou, Yang Li, Xiaoyuan Chen, Haishan State Key Laboratory of Climate System Prediction and Risk Management/Key Laboratory of Meteorological Disaster Ministry of Education/Collaborative Innovation Center on Forecast and Evaluation of Meteorological Disasters Nanjing University of Information Science and Technology Nanjing China Zhangzhou Meteorological Bureau Zhangzhou China ARC Centre of Excellence for Climate Extremes and Climate Change Research Centre University of New South Wales Sydney Australia School of Civil and Environmental Engineering University of New South Wales Sydney Australia School of Atmospheric Sciences/Plateau Atmosphere and Environment Key Laboratory of Sichuan Province Chengdu University of Information Technology Chengdu China

Potential evapotranspiration (PET) is a necessary input for various offline drought indices and, therefore, crucial for accurately evaluating drought conditions. Since representing land surface characteristics is needed for estimating PET, studying the impacts of land surface parameters on PET and offline drought indices is significant. Therefore, this study used the Food and Agriculture Organization of the United Nations’ report 56 (FAO-56) Penman-Monteith equation with the default and realistic land surface parameters to conduct two simulations worldwide from 1983 to 2020, based on the Standardized Precipitation-Evapotranspiration Index (SPEI) and various inputs (e.g., land use/cover, canopy height, and meteorological dataset). Then, the effects of land surface parameters on changes in PET and drought conditions were quantified by comparing these two simulations. Results suggested that in comparison to the default parameters, the realistic parameters-based results showed a more substantial and significant increase in annual PET, decrease in annual 3-month SPEI (SPEI3;i.e., drying), increase in drought duration (DD) and drought area (DA), and intensification of drought intensity (DI) globally. Despite the spatial similarity of the changes in annual PET and drought conditions, there were evident regional variations between the two simulations. The default parameters-based simulation showed weaker, stronger, and opposite trends in annual PET over 74.1 %, 16.7 %, and 9.2 % of the world, respectively, compared to the realistic parametrizations-based simulation. The default parameters could lead to weaker (more robust) drying and wetting over 50.9 % (36 %) of the world and opposite trends of annual SPEI3 over 13 % of the world. Moreover, the default parameters-based DD (DI) trends showed more than 46 %, 36 %, and 14 % of the world, respectively, with weaker, stronger, and opposite signs. Overall, our analyses highlight the importance of realistically representing the la

关键词： Drought Drought index Land surface parameters Potential evapotranspiration Trend analysis

Asymptotic tests for Hardy-Weinberg equilibrium in hexaploids

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园艺研究（英文） 2022年第1期9卷 299-308页

作者： Jing Wang Li Feng Shuaicheng Mu Ang Dong Jinwen Gan Zhenying Wen Juan Meng Mingyu Li Rongling Wu Lidan Sun Center for Computational Biology College of Biological Sciences and TechnologyBeijing Forestry UniversityBeijing 100083China Beijing Key Laboratory of Ornamental Plants Germplasm Innovation&Molecular Breeding National Engineering Research Center for FloricultureBeijing Laboratory of Urban and Rural Ecological EnvironmentSchool of Landscape ArchitectureBeijing Forestry UniversityBeijing 100083China Center for Computational Biology College of Biological Sciences and TechnologyBeijing Forestry UniversityBeijing 100083China Center for Statistical Genetics Departments of Public Health Sciences and StatisticsThe Pennsylvania State UniversityHersheyPA 17033USA

Hexaploids,a group of organisms containing three complete sets of chromosomes in a single nucleus,are of utmost importance to evolutionary studies and breeding *** studies have focused on hexaploid linkage analysis and QTL mapping in controlled crosses,but little methodology has been developed to reveal how hexaploids diversify and evolve in natural *** formulate a general framework for studying the pattern of genetic variation in autohexaploid populations through testing deviation from Hardy-Weinberg equilibrium(HWE)at individual molecular *** confirm that hexaploids cannot reach exact HWE but can approach asymptotic HWE at 8-9 generations of random *** derive a statistical algorithm for testing HWE and the occurrence of double reduction for autopolyploids,a phenomenon that affects population variation during long evolutionary *** perform computer simulation to validate the statistical behavior of our test procedure and demonstrate its usefulness by analyzing a real data set for autohexaploid *** extended to allohexaploids,our test procedure will provide a generic tool for illustrating the genome structure of hexaploids in the quest to infer their evolutionary status and design association studies of complex traits.

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Microplastics promoted antibiotic resistance gene propagation in mariculture sediment

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Microplastics promoted antibiotic resistance gene propagatio...

第四届全国（海洋）环境微塑料污染与管控学术研讨会

作者： Mengying Shao Liu Yifan Liuqingqing Liu Hao Zheng Institute of Coastal Environmental Pollution Control College of Environmental Science and Engineering Sanya Oceanographic Institution Ministry of Education Key Laboratory of Marine Environment and Ecology Ocean University of China Marine Ecology and Environmental Science Laboratory Pilot National Laboratory for Marine Science and Technology

The abuse of antibiotics in aquaculture industry causes the coastal mariculture sediments becoming hot spots for antibiotic resistance genes（ARGs）. Pollution of microplastics（MPs） in mariculture ecosystems is accumulating at an unprecedented scale. However, the impacts of different microplastics on ARG propagation in mariculture sediments still remain unclear. In this study, polystyrene（PS） and polyvinyl chloride（PVC） MPs with different doses（0.1% and 1%w/w） and sizes（100 μm and 2 mm） commonly used in coastal aquaculture areas were selected to evaluate their influences on ARG spread in mariculture sediments by a microcosmic *** results showed that the absolute abundance of ARGs under high dose and large size of MPs exposure was significantly higher than those of the low dose and small size, and a significant increase in the absolute abundance of ARGs was found for PVC(1.98–3.25 × 10～8 copies gsediment) compared to PS(1.73–2.20 × 10～8 copies g sediment). Similarly, all the MPs also increased the relative abundance of ARGs by 1.07–2.84 times compared to the control. The analysis of bacterial communities explained that PS with greater hydrophobicity surface selectively enriched more potential host bacteria of ARGs（e.g., Proteobacteria, Bacteroidetes,Planctomycetes, Gemmatimonadetes） than that of PVC, thus enhancing ARG propagation. PVC boosted the ARG abundance mainly by inducing oxidative stress in bacteria and increasing cell membrane permeability, thus enhancing horizontal gene transfer of ARGs among the bacteria in sediments. These findings highlight the environmental risk of co-occurrence of MPs and ARGs in the coastal mariculture environment.

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Unveiling the Heavy Metal Fate During Pyrolysis of Municipal Waste Using Machine Learning

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SSRN 2023年

作者： Li, Jie Pan, Lanjia Li, Zhiwei Wang, Yin CAS Key Laboratory of Urban Pollutant Conversion Institute of Urban Environment Chinese Academy of Sciences Xiamen361021 China CAS Engineering Laboratory for Recycling Technology of Municipal Solid Wastes Xiamen361021 China Zhejiang Key Laboratory of Urban Environmental Processes and Pollution Control CAS Haixi Industrial Technology Innovation Center in Beilun Ningbo315830 China

The large-scale application of municipal waste (MW)-derived biochar in soils for carbon sequestration is thwarted by the presence of heavy metal (HM) in them. There is a paucity of efficient approaches to predict and comprehend the HM fate during pyrolysis for preparing low HM-contained biochar from MW. Herein, the data on the feedstock information (FI), additional additive, total HM concentration of feedstock (FTC), and pyrolysis condition, were extracted from the literature, to map the HM fate in MW during pyrolysis, i.e., total concentration (TC) and retention rate (RR) of HM in biochar using ML. Two datasets for Cr and Cd were compiled with 388 and 292 data points from 48 and 37 peer-review papers. The results indicated that the TC and RR of the HM were predicted by the random forest model with test R2 of 0.74-0.98. The TC and RR of HM in biochar were dominated by the FTC and FI, respectively;while pyrolysis temperature was the most important to Cd RR. Moreover, potassium-based inorganic additives decreased the TC and RR of Cr while increasing those of Cd. The predictive models and insights from this work could unveil the HM fate and aid the preparation of low HM-contained biochar. © 2023, The Authors. All rights reserved.

关键词： Heavy metals

Simulation Study on the Characteristics of Fuel Cell System for Hydrogen-Powered Vessel

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SSRN 2024年

作者： Xiong, Zhe Yuan, Yupeng Tong, Liang Li, Xiao Shen, Boyang State Key Laboratory of Maritime Technology and Safety Wuhan University of Technology China Wuhan University of Technology Hubei Wuhan430063 China School of Naval Architecture Ocean and Energy Power Engineering Wuhan University of Technology Hubei Wuhan430063 China Reliability Engineering Institute School of Transportation and Logistics Engineering Wuhan University of Technology Hubei Wuhan430063 China Wuhan Troowin Power System Technology Corporation Limited Wuhan430056 China Department of Engineering University of Cambridge CambridgeCB3 0FA United Kingdom

To investigate the dynamic characteristics of proton exchange membrane fuel cells (PEMFCs) on maritime vessels, a lumped-parameter model for the PEMFC systems was developed based on a hybrid vessel propulsion systems model. Simulations and analyses of the dynamic characteristics of PEMFCs were conducted under typical sailing *** results reveal a noticeable hysteresis in the operating temperature of PEMFC stacks during vessel start-up, berthing, and departure voyages, leading to significant overvoltage in activation, ohmic, and concentration differences. This phenomenon, in turn, causes a delay in the output voltage of the fuel cells. Significant variations in vessel loads can cause substantial changes in hydrogen pressure, oxygen pressure, and the levels of other gas components. A comparison of different humidification levels for cathode and anode gases demonstrates that increasing humidification levels results in higher water content within the proton exchange membrane, can reduce ohmic impedance, and decrease overvoltage in fuel cell voltage simultaneously. Consequently, this enhances the overall performance of the fuel cells. The results of this paper are of guiding significance for the design optimization, performance analysis, and real-time control of marine PEMFC control systems. © 2024, The Authors. All rights reserved.

关键词： Electrodes