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Phase equilibrium data prediction and process optimizationin butadiene extraction process

Chinese Journal of Chemical Engineering 2024年第7期71卷 1-12页

作者： Baowei Niu Yanjie yi Yuwen wei Fuzhen Zhang Lili Wang Li Xia Xiaoyan sun Shuguang xiang Institute of Process System Engineering College of Chemical EngineeringQingdao University of Science and TechnologyQingdao 266042China

In response to the lack of reliable physical parameters in the process simulation of the butadiene extraction,a large amount of phase equilibrium data were collected in the context of the actual process of butadiene production by *** accuracy of five prediction methods,UNIFAC(UNIQUAC Functional-group Activity Coefficients),UNIFAC-LL,UNIFAC-LBY,UNIFAC-DMD and COSMO-RS,applied to the butadiene extraction process was verified using partial phase equilibrium *** results showed that the UNIFAC-DMD method had the highest accuracy in predicting phase equilibrium data for the missing ***-RS-predicted multiple systems showed good accuracy,and a large number of missing phase equilibrium data were estimated using the UNIFAC-DMD method and COSMO-RS *** predicted phase equilibrium data were checked for *** NRTL-RK(non-Random Two Liquid-Redlich-Kwong Equation of State)and UNIQUAC thermodynamic models were used to correlate the phase equilibrium *** device simulations were used to verify the accuracy of the thermodynamic model applied to the butadiene extraction *** simulation results showed that the average deviations of the simulated results using the correlated thermodynamic model from the actual values were less than 2.compared to that using the commercial simulation software,Aspen Plus and its *** average deviation was much smaller than that of the simulations using the Aspen Plus database(>10%),indicating that the obtained phase equilibrium data are highly accurate and *** best phase equilibrium data and thermodynamic model parameters for butadiene extraction are *** improves the accuracy and reliability of the design,optimization and control of the process,and provides a basis and guarantee for developing a more environmentally friendly and economical butadiene extraction process.

关键词： Butadiene extraction Phase equilibrium data Prediction methods Thermodynamic modeling Process simulation

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Drug-Target Interactions Prediction Based on Signed Heterogeneous Graph Neural Networks

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Chinese Journal of Electronics 2024年第1期33卷 231-244页

作者： Ming chen Yajian JIANG Xiujuan LEI yi PAN Chunyan JI {2. JIANG College of Information Science and Engineering Hunan Normal University School of Computer Science Shaanxi Normal University Faculty of Computer Science and Control Engineering Shenzhen Institute of Advanced TechnologyChinese Academy of Sciences Computer Science department BNU-HKBU United International College

Drug-target interactions(DTIs) prediction plays an important role in the process of drug *** computational methods treat it as a binary prediction problem, determining whether there are connections between drugs and targets while ignoring relational types information. Considering the positive or negative effects of DTIs will facilitate the study on comprehensive mechanisms of multiple drugs on a common target, in this work, we model DTIs on signed heterogeneous networks, through categorizing interaction patterns of DTIs and additionally extracting interactions within drug pairs and target protein pairs. We propose signed heterogeneous graph neural networks(SHGNNs), further put forward an end-to-end framework for signed DTIs prediction, called SHGNN-DTI,which not only adapts to signed bipartite networks, but also could naturally incorporate auxiliary information from drug-drug interactions(DDIs) and protein-protein interactions(PPIs). For the framework, we solve the message passing and aggregation problem on signed DTI networks, and consider different training modes on the whole networks consisting of DTIs, DDIs and PPIs. Experiments are conducted on two datasets extracted from Drug Bank and related databases, under different settings of initial inputs, embedding dimensions and training modes. The prediction results show excellent performance in terms of metric indicators, and the feasibility is further verified by the case study with two drugs on breast cancer.

关键词： Drugs Training Proteins Measurement Message passing Prediction methods Graph neural networks

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Evolutionary mechanism and frequency response of graphite electrode at extreme temperatures

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Nano Research 2024年第8期17卷 7283-7289页

作者： Shanpeng Pei Zhiyong Zhang Xiuli Zhang Yan Liu xiang Han Linshan Luo Pengfei su Chaofei Lan {2. Huang Ziqi Zhang Ming-Sheng Wang Songyan chen department of Physics Xiamen UniversityXiamen 361005China Shandong Electric Power Engineering Consulting Institute Corporation Jinan 250031China State Key Lab of Physical Chemistry of Solid surfaces College of MaterialsXiamen UniversityXiamen 361005China School of Semiconductor Science and Technology South China Normal UniversityFoshan 528225China College of Materials Science and Engineering Nanjing Forestry UniversityNanjing 210037China National Key Laboratory of Integrated Circuits and Microsystems Chongqing 400000China

The battery management system is employed to monitor the external temperature of the lithium-ion battery in order to detect any potential ***,this outside–in detection method often suffers from a lag and is therefore unable to accurately predict the battery’s real-time ***,an inside–out frequency response approach is used to accurately monitor the battery’s state at various temperatures in real-time and correlate it with the solid electrolyte interphase(SEI)evolution of the graphite *** SEI evolution at temperatures of−15,2.,60,and 90℃exhibits certain regular characteristics with temperature *** a temperature of−15℃,the Li^(+)-solvent interaction of lithium-ion slowed down,resulting in a significant reduction in *** 2.℃,a LiF-rich inorganic SEI was identified as forming,which facilitated lithium-ion ***,high temperatures would induce decomposition of lithium hexafluorophosphate(LiPF_(6))and lithium-ion *** the extreme temperature of 90℃,the SEI would be organic-rich,and Li_(x)P_(y)F_(z),a decomposition product of lithium salts,was further oxidized to Li_(x)PO_(y)F_(z),which led to a surge in the charge-transfer resistance at SEI(R_(sei))and a reduction in Coulombic efficiency(CE).This changing relationship can be recorded in real time from the inside out by electrochemical impedance spectroscopy(EIS)*** provides a new theoretical basis for the structural evolution of lithium-ion batteries and the regular characterization of EIS.

关键词： graphite electrode solid electrolyte interphase(SEI)film extreme temperatures frequency response evolutionary mechanism

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BET inhibitors potentiate melanoma ferroptosis and immunotherapy through AKR1C2.inhibition

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Military Medical Research 2024年第4期11卷 620-624页

作者： Yu Meng Hui-Yan sun yi He Qian Zhou yi-Huang Liu Hui su Ming-Zhu yin Fu-Rong Zeng xiang chen Guang-Tong Deng department of Dermatology Xiangya HospitalCentral South UniversityChangsha 410008China National Engineering Research Center of Personalized Diagnostic and Therapeutic Technology Changsha 410008China Furong Laboratory Changsha 410008China Hunan Key Laboratory of Skin Cancer and Psoriasis Hunan Engineering Research Center of Skin Health and DiseaseXiangya HospitalCentral South UniversityChangsha 410008China National Clinical Research Center for Geriatric Disorders Xiangya HospitalChangsha 410008China department of Breast Reconstruction Tianjin Medical University Cancer Institute and HospitalTianjin 300202China department of Oncology Xiangya HospitalCentral South UniversityChangsha 410008China

Dear Editor,Ferroptosis,an iron-dependent form of cell death driven by overwhelming lipid peroxidation,represents a vulnerability in cancers,and therapeutic strategies to further potentiate ferroptosis hold great pote... 详细信息

关键词： Melanoma Bromodomain and extra terminal domain(BET)inhibitor Ferroptosis Cell death AKR1C2 Immunotherapy

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Lipschitz classes on local fields

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Science china mathematics 2007年第7期50卷 1005-1014页

作者： wei-yi {2.~(1+) guo-xiang chen~2.1 department of mathematics,Nanjing university,Nanjing 2.0093,china 2.department of mathematics,Nanjing Audit university,Nanjing 2.1815,china 1. department of mathematics Nanjing University Nanjing 210093 China 2. department of mathematics Nanjing Audit University Nanjing 211815 China

The Lipschitz class Lipαon a local field K is defined in this note,and the equivalent relationship between the Lipschitz class Lipαand the Holder type space C~α(K)is ***,those important characteristics on the Euclidean space R^n and the local field K are compared,so that one may interpret the essential differences between the analyses on R^n and ***,the Cantor type fractal functionθ(x)is showed in the Lipschitz class Lip(m,K),m＜(ln 2.ln 3).

关键词： local field Holder type space Lipschitz class Cantor type fractal function 11F85 46F05 43A2. 2.A80 2.A78

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Activation of glutamatergic neurons in the somatosensory cortex promotes remyelination in ischemic vascular dementia

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Fundamental Research 2024年第1期4卷 188-198页

作者： yi-Ting Zhou Da-Dao An yi-Xin Xu ying Zhou Qing-Qing Li Hai-Bin Dai xiang-Nan Zhang yi Wang Min Lou Zhong chen wei-wei Hu department of Pharmacology and department of Pharmacy of the Second Affiliated Hospital NHC and CAMS Key Laboratory of Medical NeurobiologySchool of Basic Medical SciencesCollege of Pharmaceutical SciencesZhejiang University School of MedicineHangzhou 310058China department of Pharmacy Sir Run Run Shaw HospitalHangzhou 310012China Key Laboratory of Neuropharmacology and Translational Medicine of Zhejiang Province School of Pharmaceutical SciencesZhejiang Chinese Medical UniversityHangzhou 310053China department of Neurology the Second Affiliated Hospital of Zhejiang UniversitySchool of MedicineHangzhou 310003China

Chronic cerebral hypoperfusion can cause progressive demyelination as well as ischemic vascular dementia,however no effective treatments are ***,based on magnetic resonance imaging studies of patients with white matter damage,we found that this damage is associated with disorganized cortical *** a mouse model,optogenetic activation of glutamatergic neurons in the somatosensory cortex significantly promoted oligodendrocyte progenitor cell(OPC)proliferation,remyelination in the corpus callosum,and recovery of cognitive ability after cerebral *** therapeutic effect of such stimulation was restricted to the upper layers of the cortex,but also spanned a wide time window after ***,enhancement of glutamatergic neuron-OPC functional synaptic connections is required to achieve the protection effect of activating cortical glutamatergic ***,skin stroking,an easier method to translate into clinical practice,activated the somatosensory cortex,thereby promoting OPC proliferation,remyelination and cognitive recovery following cerebral *** summary,we demonstrated that activating glutamatergic neurons in the somatosensory cortex promotes the proliferation of OPCs and remyelination to recover cognitive function after chronic cerebral *** should be noted that this activation may provide new approaches for treating ischemic vascular dementia via the precise regulation of glutamatergic neuron-OPC circuits.

关键词： Chronic cerebral hypoperfusion Optogenetic stimulation Oligodendrocyte progenitor cellIschemic vascular dementia Glutamatergic neuron Remyelination

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Experimental and computational analysis of the structure-activity relationship of ionic gel electrolytes based on bistrifluoromethanesulfonimide salts for supercapacitors

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Journal of Materiomics 2024年第6期10卷 1222-1233页

作者： wei chen {2.ng wei Xiuling Dong Zhong-Xia Wang Zheng Xing Qingguo Zhang xiang Liu College of Chemistry and Materials Engineering Bohai UniversityJinzhou121013LiaoningChina College of Chemistry and Chemical Engineering Gannan Normal UniversityGanzhou341000JiangxiChina Institute of Medicine&Chemical Engineering Zhenjiang CollegeZhenjiang212028JiangsuChina

Ionic gel(IG)electrolytes are emerging as promising components for the development of next-generation supercapacitors(SCs),offering benefits in terms of safety,cost-effectiveness,and *** ionic conductivity,stability,and mechanical properties of the gel electrolyte are relevant factors to be considered and the key to improving the performance of the ***,the structure–activity relationship between the internal structure of IGs and their SC properties is not fully *** the current study,the intuitive and regular structure–activity relationship between the structure and properties of IGs was revealed via combining computational simulation and *** terms of conductivity,the ionic liquid(IL)([EMIM][TFSI])in the IG has a high self-diffusion coefficient calculated by molecular dynamics simulation(MDS),which is conductive to transfer and then improves the *** radial distribution function of the MDS shows that the larger the g(r)between the particles in the polymer network,the stronger the *** stability,IGs based on[EMIM][TFSI]and[EOMIM][TFSI]ILs have higher density functional theory calculated binding energy,which is reflected in the excellent thermal stability and excellent capacitor cycle *** on the internal pore size distribution and stress-strain characterization of the gel network([ME3MePy][TFSI]and[BMIM][TFSI]as additives),the highly crosslinked aggregate network significantly reduces the internal mesoporous distribution and plays a leading role in improving the mechanical properties of the *** using this strategy,it will be possible to design the ideal structure of the IG and achieve excellent performance.

关键词： Ionic gel electrolytes Density functional theory Molecular dynamics simulation Self-diffusion coefficient Mean square displacement

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Texture and Se vacancy optimization induces high thermoelectric performance in Bi_(2.Se_(3) flexible thin films

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Rare Metals 2024年第6期43卷 2796-2804页

作者： Dong-wei Ao wei-Di Liu Yue-Xing {2. Fan Ma yi-Jie Gu Zhuang-Hao Zheng School of Machinery and Automation Weifang UniversityWeifang 261061China Australian Institute for Bioengineering and Nanotechnology The University of QueenslandBrisbane 4072Australia Shenzhen Key Laboratory of Advanced Thin Films and Applications Key Laboratory of Optoelectronic Devices and Systems of Ministry of Education and Guangdong ProvinceCollege of Physics and Optoelectronic EngineeringShenzhen UniversityShenzhen518060China School of Materials Science and Engineering Inner Mongolia University of TechnologyHohhot 010051China

Bi_(2.Se_(3)-based flexible thin film with high thermoelectric performance is promising for the waste heat recovery *** this work,a novel post-selenization method is employed to prepare n-type Bi_(2.Se_(3)flexible thin films with highly textured *** strengthened texture and Se vacancy optimization can be simultaneously achieved by optimizing the selenization *** highly oriented texture leads to the increased carrier mobility and results in a high electric conductivity of~2.0.47 S·cm^(-1)at 62. ***,a high Seebeck coefficient(>110μW·K-1)is obtained due to the reduced carrier concentration,induced by optimizing vacancy ***,a high power factor of 3.49μW·cm^(-1)·K^(-2.at 62. K has been achieved in asprepared highly-bendable Bi_(2.Se_(3)flexible thin films selenized at 783 *** study introduces an effective post-selenization method to tune the texture structure and vacancies of Bi_(2.Se_(3)flexible thin films,and correspondingly achieves high thermoelectric performance.

关键词： Thermoelectric Bi_(2.Se_(3) Flexible thin film Post-selenization

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Cu nanowire array with designed interphases enabling high performance Si anode toward flexible lithium-ion battery

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Nano Research 2024年第3期17卷 1516-1524页

作者： Pengfei su Ziqi Zhang Linshan Luo Zhiyong Zhang Chaofei Lan Yahui Li Shaowen Xu Shanpeng Pei Guangyang Lin cheng Li {2. Han wei Huang Songyan chen Fujian Provincial Key Laboratory of Semiconductors and Applications Collaborative Innovation Center for Optoelectronic Semiconductors and Efficient DevicesDepartment of PhysicsXiamen UniversityXiamen 361005China College of Materials Science and Engineering Nanjing Forestry UniversityNanjing 210037China Science and Technology on Analog Integrated Circuit Laboratory Chongqing 400060China Shandong Electric Power Engineering Consulting Institute Co. Ltd.Jinan 250013China

To meet the growing demand for wearable smart electronic devices,the development of flexible lithium-ion batteries(LIBs)is *** is an ideal candidate for the anode material of flexible lithium-ion batteries due to its high specific capacity,low working potential,and earth *** largest challenge in developing a flexible silicon anode is how to maintain structural integrity and ensure stable electrochemical reactions during external *** this work,we propose a novel design for fabricating core–shell electrodes based on a copper nanowire(CuNW)array core and magnetron sputtered Si/C *** nanowire array structure has characteristics of bending under longitudinal stress and twisting under transverse stress,which helps to maintain the mechanical stability of the structure during electrode bending and *** low-temperature annealing generates a small amount of Cu3Si alloy,which enhances the connection strength between Si and the conductive network and solves the poor conductivity problem of Si,which is known as a semiconductor *** unique configuration design of CuNW@Si@C-400℃ leads to stable long cycle performance of 1109 mAh∙g^(-1) after 1000 cycles and excellent rate performance of 500 mAh∙g^(-1) at a current density of 10 A∙g^(-1).Furthermore,the CuNW@Si@C-400℃||LiFePO_(4)(LFP)full battery demonstrates excellent flexibility,with a capacity retention of more than 96%after 100 *** study provides a promising strategy for the development of flexible lithium-ion batteries.

关键词： flexible lithium-ion battery silicon anode magnetron sputtering core–shell electrode Cu nanowire array

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Angiosperm-wide analysis of fruit and ovary evolution aided by a new nuclear phylogeny supports association of the same ovary type with both dry and fleshy fruits

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Journal of Integrative Plant Biology 2024年第2期66卷 228-251页

作者： Yezi xiang Taikui Zhang yiyong Zhao Hongjin Dong Hongyi chen yi Hu Chien-Hsun Huang Jun xiang Hong Ma State Key Laboratory of Genetic Engineering Ministry of Education Key Laboratory of Biodiversity and Ecological EngineeringInstitute of Plant BiologyCenter of Evolutionary BiologySchool of Life SciencesFudan UniversityShanghai 200438China department of Biology Howard Hughes Medical InstituteDuke UniversityDurhamNC 27708USA department of Biology the Eberly College of Scienceand the Huck Institutes of the Life Sciencesthe Pennsylvania State UniversityUniversity ParkPA 16802USA Hubei Key Laboratory of Economic Forest Germplasm Improvement and Resources Comprehensive Utilization College of Biology and Agricultural ResourcesHuanggang Normal UniversityHuanggang 438000China

Fruit functions in seed protection and dispersal and belongs to many dry and fleshy types,yet their evolutionary pattern remains unclear in part due to uncertainties in the phylogenetic relationships among several orders and *** we used nuclear genes of 502.angiosperm species representing 2.1 families to reconstruct a well supported phylogeny,with resolved relationships for orders and families with previously uncertain *** this phylogeny as a framework,molecular dating supports a Triassic origin of the crown angiosperms,followed by the emergence of most orders in the Jurassic and Cretaceous and their rise to ecological dominance during the Cretaceous Terrestrial *** robust phylogeny allowed an examination of the evolutionary pattern of fruit and ovary types,revealing a trend of parallel carpel fusions during early diversifications in eudicots,monocots,and ***,taxa in the same order or family with the same ovary type can develop either dry or fleshy fruits with strong correlations between specific types of dry and fleshy fruits;such associations of ovary,dry and fleshy fruits define several ovaryfruit"modules"each found in multiple *** of the frequent modules has an ovary containing multiple ovules,capsules and berries,and another with an ovary having one or two ovules,achenes(or other single-seeded dry fruits)and *** new perspective of relationships among fruit types highlights the closeness of specific dry and fleshy fruit types,such as capsule and berry,that develop from the same ovary type and belong to the same module relative to dry and fleshy fruits of other modules(such as achenes and drupes).Further analyses of gene families containing known genes for ovary and fruit development identified phylogenetic nodes with multiple gene duplications,supporting a possible role of whole-genome duplications,in combination with climate changes and animal behaviors,in angiosperm fruit and ovary diversificat

关键词： angiosperm fruit evolution MADS-box molecular clock nuclear phylogeny ovary and fruit developmental genes

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