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A systematic COSMO-RS study on mutual solubility of ionic liquids and C6-hydrocarbons

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Green Chemical Engineering 2024年第1期5卷 97-107页

作者： Chuxin qi Zhen song Hongye Cheng Lifang Chen Zhiwen qi State Key Laboratory of Chemical Engineering School of Chemical EngineeringEast China University of Science and Technology130 Meilong RoadShanghai200237China

When considering the usage of ionic liquids(ILs)for reactions and separations involving non-polar or weak-polar hydrocarbons,the knowledge of the mutual solubility behaviors of ILs and hydrocarbons is of the utmost importance.In this work,taking four typical C6-hydrocarbons namely benzene,cyclohexene,cyclohexane,and hexane as representatives,the mutual solubility of ILs and non-polar or weak-polar hydrocarbons are systematically studied based on the COSMO-RS model.The reliability of COSMO-RS for these systems is first evaluated by comparing experimental and predicted hydrocarbon-in-IL activity coefficient at infinite dilution and binary/ternary liquid-liquid equilibria of related systems.Then,the mutual solubility of the four hydrocarbons and13,650 ILs(composed by 210 cations and 65 anions)are predicted.The effect of different IL structural characteristics including alkyl chain length,cation family/symmetry/functional group,and anion on the IL-hydrocarbon mutual solubility behaviors are further analyzed by the analyses of interaction energy and screen charge distribution.The mutual solubility databases and the structural effects identified thereon could provide useful guidance for IL selection in related applications.

关键词： C6-hydrocarbons Ionic liquids Mutual solubility COSMO-RS Structural effect analysis

Patterns and drivers of plant sexual systems in the dry-hot valley region of southwestern China

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Plant Diversity 2024年第2期46卷 158-168页

作者： Rong Ma qi Xu Yongqian Gao Deli Peng Hang Sun Bo song State Key Laboratory of Plant Diversity and Specialty Crops/Yunnan Key Laboratory for Integrative Conservation of Plant Species with Extremely Small Populations Kunming Institute of BotanyChinese Academy of SciencesKunming 650201China College of Life Sciences Shaanxi Normal UniversityXi'an 710119China Yunnan Forestry Technological College Kunming 650224China School of Life Science/Key Laboratory of Yunnan for Biomass Energy and Biotechnology of Environment Yunnan Normal UniversityKunming 650500YunnanChina

Sexual systems play important roles in angiosperm evolution and exhibit substantial variations among different floras. Thus, studying their evolution in a whole flora is crucial for understanding the formation and maintenance of plant biodiversity and predicting its responses to environmental change. In this study, we determined the patterns of plant sexual systems and their associations with geographic elements and various life-history traits in dry-hot valley region of southwestern China, an extremely vulnerable ecosystem. Of the 3166 angiosperm species recorded in this area, 74.5% were hermaphroditic,13.5% were monoecious and 12% were dioecious, showing a high incidence of diclinous species. Diclinous species were strongly associated with tropical elements, whereas hermaphroditic species were strongly associated with temperate and cosmopolitan elements. We also found that hermaphroditism was strongly associated with showy floral displays, specialist entomophily, dry fruits and herbaceous plants.Dioecy was strongly associated with inconspicuous, pale-colored flowers, generalist entomophily, fleshy fruits, and woody plants, whereas monoecy was strongly associated with inconspicuous, pale-colored flowers, anemophily, dry fruits, and herbaceous plants. In addition, hermaphroditic species with generalist entomophily tended to flower in the dry season, whereas diclinous species with specialist entomophily tended to flower in the rainy season. However, independent of sexual systems, plants that produce dry fruits tended to flower in the rainy season and set fruits in the dry season, but the opposite pattern was found for fleshy fruit-producing plants. Our results suggest that in the dry-hot valleys, plant sexual systems are associated with geographic elements as well as various life-history traits that are sensitive to environmental change.

关键词： Floral traits Fruit type Growth form Pollination system Reproductive phenology

Mechanistic insight into Cr(Ⅵ)retention by Si-containing ferrihydrite

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Journal of Environmental Sciences 2024年第5期139卷 217-225页

作者： ying Hu qiang Xue Honghan Chen Huaming Guo Kenneth C.Carroll song Wang MOE Key Laboratory of Groundwater Circulation and Environmental Evolution School of Water Resources and EnvironmentChina University of Geosciences(Beijing)Beijing 100083China Beijing Key Laboratory of Water Resources and Environmental Engineering School of Water Resources and EnvironmentChina University of GeosciencesBeijing 100083China State Key Laboratory of Biogeology and Environmental Geology China University of GeosciencesBeijing 100083China Plant&Environmental Science New Mexico State UniversityNM 88003USA Institute of Theoretical Chemistry College of ChemistryJilin UniversityChangchun 130023China

Hexavalent chromium[Cr(Ⅵ)]causes serious harm to the environment due to its high toxicity,solubility,and mobility.Ferrihydrites(Fh)are the main adsorbent and trapping agent of Cr(Ⅵ)in soils and aquifers,and they usually coexist with silicate(Si),forming Si-containing ferrihydrite(Si-Fh)mixtures.However,the mechanism of Cr(Ⅵ)retention by Si-Fh mixtures is poorly understood.In this study,the behaviors and mechanisms of Cr(Ⅵ)adsorption onto Si-Fh with different Si/Fe molar ratios was investigated.Transmission electron microscope,Fourier transform infrared spectroscopy,X-ray diffraction,X-ray photoelectron spectroscopy,and other techniques were used to characterize Si-Fh and Cr(Ⅵ)-loading of Si-Fh.The results show that specific surface area of Si-Fh increases gradually with increasing Si/Fe ratios,but Cr(Ⅵ)adsorption on Si-Fh decreases with increasing Si/Fe ratios.This is because with an increase in Si/Fe molar ratio,the point of zero charge of Si-Fh gradually decreases and electrostatic repulsion between Si-Fh and Cr(Ⅵ)increases.However,the complexation of Cr(Ⅵ)is enhanced due to the increase in adsorbed hydroxyl(A-OH-)on Si-Fh with increasing Si/Fe molar ratio,which partly counteracts the effect of the electrostatic repulsion.Overall,the increase in the electrostatic repulsion has a greater impact on adsorption than the additional complexation with Si-Fh.Density functional theory calculation further supports this observation,showing the increases in electron variation of bonding atoms and reaction energies of inner spherical complexes with the increase in Si/Fe ratio.

关键词： Hexavalent chromium Ferrihydrite Si/Fe ratio Cr(Ⅵ)Adsorption

Computed tomography-based radiomics diagnostic approach for differential diagnosis between early-and late-stage pancreatic ductal adenocarcinoma

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World Journal of Gastrointestinal Oncology 2024年第4期16卷 1256-1267页

作者： Shuai Ren Li-Chao qian ying-ying Cao Marcus J Daniels Li-Na song ying Tian Zhong-qiu Wang Department of Radiology Jiangsu Province Hospital of Chinese MedicineAffiliated Hospital of Nanjing University of Chinese MedicineNanjing 210029Jiangsu ProvinceChina Department of Geratology Nanjing Hospital of Chinese Medicine Affiliated to Nanjing University of Chinese MedicineNanjing 210022Jiangsu ProvinceChina Department of Radiology NYU Langone HealthNew YorkNY 10016United States

BACKGROUND One of the primary reasons for the dismal survival rates in pancreatic ductal adenocarcinoma(PDAC)is that most patients are usually diagnosed at late stages.There is an urgent unmet clinical need to identify and develop diagnostic methods that could precisely detect PDAC at its earliest stages.METHODS A total of 71 patients with pathologically proved PDAC based on surgical resection who underwent contrast-enhanced computed tomography(CT)within 30 d prior to surgery were included in the study.Tumor staging was performed in accordance with the 8th edition of the American Joint Committee on Cancer staging system.Radiomics features were extracted from the region of interest(ROI)for each patient using Analysis Kit software.The most important and predictive radiomics features were selected using Mann-Whitney U test,univar-iate logistic regression analysis,and minimum redundancy maximum relevance(MRMR)method.Random forest(RF)method was used to construct the radiomics model,and 10-times leave group out cross-validation(LGOCV)method was used to validate the robustness and reproducibility of the model.RESULTS A total of 792 radiomics features(396 from late arterial phase and 396 from portal venous phase)were extracted from the ROI for each patient using Analysis Kit software.Nine most important and predictive features were selected using Mann-Whitney U test,univariate logistic regression analysis,and MRMR method.RF method was used to construct the radiomics model with the nine most predictive radiomics features,which showed a high discriminative ability with 97.7%accuracy,97.6%sensitivity,97.8%specificity,98.4%positive predictive value,and 96.8%negative predictive value.The radiomics model was proved to be robust and reproducible using 10-times LGOCV method with an average area under the curve of 0.75 by the average performance of the 10 newly built models.CONCLUSION The radiomics model based on CT could serve as a promising non-invasive method in differential diagnosis between early and late stage PDAC.

关键词： Pancreatic ductal adenocarcinoma Radiomics Computed tomography American Joint Committee on Cancer staging

Mesoporous molecular sieve confined phase change materials with high absorption,enhanced thermal conductivity,and cooling energy charging/discharging capacity

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Frontiers of Materials Science 2024年第1期18卷 1-14页

作者： qi Zhang Chongyang Liu Xuehong Wu Xueling Zhang Jun song School of Energy and Power Engineering Zhengzhou University of Light IndustryZhengzhou 450007China

The biggest challenge for organic phase change materials(PCMs)used in cold energy storage is to maintain high heat storage capacity while reducing the leakage risk of PCMs during the phase transition process.This is crucial for expanding their applications in the more demanding cold storage field.In this study,novel formstable low-temperature composite PCMs are prepared with mesoporous materials,namely SBA-15 and CMK-3(which are prepared using the template method),as supporting matrices and dodecane as the PCM.Owing to the combined effects of capillary forces within mesoporous materials and interactions among dodecane molecules,both dodecane/SBA-15 and dodecane/CMK-3 exhibit outstanding shape stability and thermal cycling stability even after 200 heating/cooling cycles.In comparison to those of dodecane/SBA-15,dodecane/CMK-3 exhibits superior cold storage performance and higher thermal conductivity.Specifically,the phase transition temperature of dodecane/CMK-3 is-8.81℃ with a latent heat of 122.4 J·g^(-1).Additionally,it has a thermal conductivity of 1.21 W·m^(-1)·K^(-1),which is 9.45 times that of dodecane alone.All these highlight its significant potential for applications in the area of cold energy storage.

关键词： cold energy storage phase change material mesoporous molecular sieve CMK-3 SBA-15 cooling energy charging/discharging capacity

Particle agglomeration and inhibition method in the fluidized pyrolysis reaction of waste resin

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Chinese Journal of Chemical Engineering 2024年第3期67卷 135-147页

作者： Congjing Ren Peng Zhang qi song Zhengliang Huang Yao Yang Yongrong Yang Ningbo Innovation Center Zhejiang UniversityNingbo 315100China College of Chemical and Biological Engineering Zhejiang Provincial Key Laboratory of Advanced Chemical Engineering Manufacture TechnologyZhejiang UniversityHangzhou 310027China

This work investigated the pyrolysis reaction of waste resin in a fluidized bed reactor.It was found that the pyrolysis-generated ash would adhere to the surface of ceramic particles,causing particle agglomeration and defluidization.Adding kaolin could effectively inhibit the particle agglomeration during the fluidized pyrolysis reaction through physical isolation and chemical reaction.On the one hand,kaolin could form a coating layer on the surface of ceramic particles to prevent the adhesion of organic ash generated by the pyrolysis of resin.On the other hand,when a sufficient amount of kaolin(-0.2%(mass))was added,the activated kaolin could fully contact with the Na+ ions generated by the pyrolysis of resin and react to form a high-melting aluminosilicate mineral(nepheline),which could reduce the formation of low-melting-point sodium sulfate and thereby avoid the agglomeration of ceramic particles.

关键词： Pyrolysis reaction of waste resin Fluidization Particle agglomeration Kaolin

Low Selenium and Low Protein Exacerbate Myocardial Damage in Keshan Disease by Affecting the PINK1/Parkin-mediated Mitochondrial Autophagy Pathway

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Current Medical Science 2024年第1期44卷 93-101页

作者： Li-wei ZHANG Hong-qi FENG song-bo FU Dian-jun SUN Center for Endemic Disease Control Chinese Center for Disease Control and PreventionHarbin Medical UniversityNHC Key Laboratory of Etiology and Epidemiology(Harbin Medical University)Key Lab of Etiology and EpidemiologyEducation Bureau of Heilongjiang ProvinceHarbin 150086China

Objective Keshan disease(KD)is a myocardial mitochondrial disease closely related to insufficient selenium(Se)and protein intake.PTEN induced putative kinase 1(PINK1)/Parkin mediated mitochondrial autophagy regulates various physiological and pathological processes in the body.This study aimed to elucidate the relationship between PINK1/Parkin-regulated mitochondrial autophagy and KD-related myocardial injury.Methods A low Se and low protein animal model was established.One hundred Wistar rats were randomly divided into 5 groups(control group,low Se group,low protein group,low Se+low protein group,and corn from KD area group).The JC-1 method was used to detect the mitochondrial membrane potential(MMP).ELISA was used to detect serum creatine kinase MB(CK-MB),cardiac troponin I(cTnI),and mitochondrial-glutamicoxalacetic transaminase(M-GOT)levels.RT-PCR and Western blot analysis were used to detect the expression of PINK1,Parkin,sequestome 1(P62),and microtubule-associated proteins1A/1B light chain 3B(MAP1LC3B).Results The MMP was significantly decreased and the activity of CK-MB,cTnI,and M-GOT significantly increased in each experimental group(low Se group,low protein group,low Se+low protein group and corn from KD area group)compared with the control group(P<0.05 for all).The mRNA and protein expression levels of PINK1,Parkin and MAP1LC3B were profoundly increased,and those of P62 markedly decreased in the experimental groups compared with the control group(P<0.05 for all).Conclusion Low Se and low protein levels exacerbate myocardial damage in KD by affecting the PINK1/Parkin-mediated mitochondrial autophagy pathway.

关键词： Keshan disease low selenium and low protein myocardial mitochondrial injury PTEN induced putative kinase 1(PINK1)/Parkin mitochondrial autophagy

Rheological Behaviors of Polymers with Nanoparticles Tethered at Each End

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Chinese Journal of Polymer Science 2024年第3期42卷 400-406,I0009页

作者： song-qi Zhang Wen-qing Wang Jia-Ping Lin Li-Quan Wang Shanghai Key Laboratory of Advanced Polymeric Materials Key Laboratory for Ultrafine Materials of Ministry of EducationSchool of Materials Science and EngineeringEast China University of Science and TechnologyShanghai 200237China

The polymer with nanoparticles tethered at each end is a unique model for unraveling the effect of chain ends on the polymer dynamics. We investigated the rheological behavior of this kind of polymer by using nonequilibrium molecular dynamics simulation. The effect of polymer lengths and nanoparticle radii on the complex moduli and viscosity was examined. The dependence of complex moduli on the frequency becomes less pronounced as the polymer is short or the nanoparticle is large. The shear thinning behavior was revealed for these systems, and the scaling exponent of complex viscosity with respect to the frequency was found to change from-1/2 to-3/4 as the polymer shortens or the nanoparticle enlarges. The rheological behavior was further explained by analyzing the mean square distance of nanoparticles. The simulation results were compared with the existing experimental finding, showing an agreement. The work provides information for understanding the chain end effect on polymer rheology.

关键词： Polymer rheology Modulus Viscosity Molecular dynamics

Multi-locomotion transition of tensegrity mobile robot under different terrains

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Science China(Technological Sciences) 2024年第2期67卷 536-557页

作者： YANG qi LIU XinYu WANG PanFeng song YiMin SUN Tao Key Laboratory of Mechanism Theory and Equipment Design(Tianjin University) Ministry of EducationTianjin UniversityTianjin 300350China

Knowing how to make a multi-locomotion robot achieve locomotion transition under different terrains is a challenging problem,especially for tensegrity robots with multi-locomotion modes.In this study,a motion planning method for the transition of a multi-locomotion tensegrity robot(hereafter TJUBot)under different terrains is proposed.The robot can achieve four locomotion modes:earthworm-like,inchworm-like,tumbling,and sliding locomotion with only two motors.Kinematic models of the four locomotion modes under five typical terrains,including flat ground,confined space,obstacle,gap,and descending slope,are established using the energy method.Meanwhile,the kinematic characteristics(driving law and initial position)of the robot under these terrains are obtained.On this basis,motion planning for the locomotion transition of TJUBot is conducted,which includes a perception strategy based on three laser sensors and a transition strategy under different terrains.The driving laws of the two motors that can ensure the effective locomotion transition of TJUBot under different terrains are naturally obtained.Finally,experiments are conducted.Results demonstrate that the robot can achieve effective locomotion transition when the motion planning method is used.

关键词： multi-locomotion robot tensegrity kinematic modeling locomotion transition