检索结果-内蒙古大学图书馆

arXiv 2024年

作者： Tezak, Cooper Clary, Jacob Gerits, Sophie Quinton, Joshua Rich, Benjamin Singstock, Nicholas Alherz, Abdulaziz Aubry, Taylor Clark, Struan Hurst, Rachel Ben, Mauro Del Sutton, Christopher Sundararaman, Ravishankar Musgrave, Charles Vigil-Fowler, Derek Department of Chemical and Biological Engineering University of Colorado Boulder BoulderCO80309 United States Materials Chemical and Computational Science Directorate National Renewable Energy Laboratory GoldenCO80401 United States Department of Physics Applied Physics and Astronomy Rensselaer Polytechnic Institute TroyNY12180 United States Department of Chemistry University of Colorado Boulder BoulderCO80309 United States Department of Mechanical Engineering University of Colorado Boulder BoulderCO80309 United States Department of Chemical Engineering College of Engineering and Petroleum Kuwait University Safat13060 Kuwait Applied Mathematics & Computational Research Division Lawrence Berkeley National Laboratory BerkeleyCA94720 United States Department of Chemistry and Biochemistry University of South Carolina ColumbiaSC29208 United States Department of Materials Science and Engineering Rensselaer Polytechnic Institute TroyNY12180 United States Materials Science and Engineering Program University of Colorado Boulder BoulderCO80309 United States Renewable and Sustainable Energy Institute University of Colorado Boulder BoulderCO80309 United States Department of Chemical Engineering University of Utah Salt Lake CityUT84112 United States

We present BEAST DB, an open-source database comprised of ab initio electrochemical data computed using grand-canonical density functional theory in implicit solvent at consistent calculation parameters. The database contains over 20,000 surface calculations and covers a broad set of heterogenous catalyst materials and electrochemical reactions. Calculations were performed at self-consistent fixed potential as well as constant charge to facilitate comparisons to the computational hydrogen electrode. This article presents common use cases of the database to rationalize trends in catalyst activity, screen catalyst material spaces, understand elementary mechanistic steps, analyze electronic structure, and train machine learning models to predict higher fidelity properties. Users can interact graphically with the database by querying for individual calculations to gain granular understanding of reaction steps or by querying for an entire reaction pathway on a given material using an interactive reaction pathway tool. BEAST DB will be periodically updated, with planned future updates to include advanced electronic structure data, surface speciation studies, and greater reaction coverage. Copyright © 2024, The Authors. All rights reserved.

关键词： Database systems

来源：评论

学校读者我要写书评

暂无评论

Aminolysis of Five-Membered Cyclic Carbonate Catalyzed by Guanidines: Solvent Effects on the Formation of Guanidine Dimers

SSRN

引用

SSRN 2024年

作者： Dong, Wenyong Sun, Yingxin Yoshida, Yoshiaki Endo, Takeshi Department of Mechanical Engineering Zhejiang University City College Hangzhou310015 China School of Chemical and Environmental Engineering Shanghai Institute of Technology Shanghai201418 China Department of Materials Science Faculty of Engineering Kyushu Institute of Technology Sensui-cho 1-1 Tobata-ku Kitakyushu Fukuoka804-8550 Japan Collaborative Research Centre for Green Materials on Environmental Technology Kyushu Institute of Technology 2-4 Hibikino Wakamatsu-ku Fukuoka Kitakyushu808-0196 Japan Molecular Engineering Institute Shiga University of Medical Science Seta Shiga Otsu520-2192 Japan

The aminolysis reactions of five-membered cyclic carbonate (5CC) catalyzed by mono- or bi-cyclic guanidines in various media were investigated systematically. Cyclic guanidines were prone to form dimers, in which the polarity of the reaction media and the cyclic ring structures of guanidine derivatives determined the binding strength of dimers. Extensive DFT calculations further give an insight into the optimized structures and binding energies of the dimers as a function of the polarity of the media. © 2024, The Authors. All rights reserved.

关键词： Carbon dioxide

来源：评论

学校读者我要写书评

暂无评论

Molten salt assisted fabrication of Fe@Fe_(SA)-N-C oxygen electrocatalyst for high performance Zn-air battery

引用

Journal of Energy Chemistry 2021年第10期30卷 612-621,I0016页

作者： Wenjun Zhang Kaicai Fan Cheng-Hao Chuang Porun Liu Jian Zhao Dongchen Qi Lingbo Zong Lei Wang Taishan Scholar Advantage and Characteristic Discipline Team of Eco Chemical Process and Technology Key Laboratory of Optic-electric Sensing and Analytical Chemistry for Life ScienceMOEState Key Laboratory of Eco-chemical EngineeringCollege of Chemistry and Molecular EngineeringQingdao University of Science and TechnologyQingdao 266042ShandongChina Key Laboratory of Rubber-Plastics Ministry of Education/Shandong Provincial Key Laboratory of Rubber-PlasticsQingdao University of Science and TechnologyQingdao 266042ShandongChina Centre for Clean Environment and Energy School of Environment and ScienceGriffith UniversityQueensland 4222Australia Department of Physics Tamkang UniversityTamsui 251New Taipei City 251301TaiwanChina School of Chemistry and Physics Centre for Materials ScienceQueensland University of TechnologyBrisbaneQueensland 4001Australia

Non-noble-metal-based electrocatalysts with superior oxygen reduction reaction(ORR)activity to platinum(Pt)are highly desirable but their fabrications are challenging and thus impeding their applications in metal-air batteries and fuel ***,we report a facile molten salt assisted two-step pyrolysis strategy to construct carbon nanosheets matrix with uniformly dispersed Fe_(3) N/Fe nanoparticles and abundant nitrogen-coordinated Fe single atom moieties(Fe@Fe_(SA)-N-C).Thermal exfoliation and etching effect of molten salt contribute to the formation of carbon nanosheets with high porosity,large surface area and abundant uniformly immobilized active ***-corrected high-angle annular dark-field scanning transmission electron microscopy(HAADF-STEM)image,X-ray absorption fine spectroscopy,and X-ray photoelectron spectroscopy indicate the generation of Fe(mainly Fe_(3) N/Fe)and Fe_(SA)-N-C moieties,which account for the catalytic activity for *** study on modulating the crystal structure and composition of Fe_(3) N/Fe nanoparticles reveals that proper chemical environment of Fe in Fe_(3) N/Fe notably optimizes the ORR ***,the presence of abundant Fe_(SA)-N-C moieties,and potential synergies of Fe_(3) N/Fe nanoparticles and carbon shells,markedly promote the reaction *** as-developed Fe@Fe_(SA)-N-C-900 electrocatalyst displays superior ORR performance with a half-wave potential(E_(1/2))of 0.83 V versus reversible hydrogen electrode(RHE)and a diffusion limited current density of 5.6 mA cm^(-2).In addition,a rechargeable Zn-air battery device assembled by the Fe@Fe_(SA)-N-C-900 possesses remarkably stable performance with a small voltage gap without obvious voltage loss after500 h of *** facile synthesis strategy for the high-performance composites represents another viable avenue to stable and low-cost electrocatalysts for ORR catalysis.

关键词： Molten salt Oxygen reduction reaction Long-term durability Zn-air batteries

来源：评论

学校读者我要写书评

暂无评论

Elastocaloric effect in amorphous polymer networks undergoing mechanotropic phase transitions

引用

Physical Review materials 2021年第6期5卷 L062401-L062401页

作者： J. A. Koch J. A. Herman T. J. White Department of Chemical and Biological Engineering University of Colorado Boulder Boulder Colorado 80309 USA Materials Science and Engineering Program University of Colorado Boulder Boulder Colorado 80309 USA

Deformations of amorphous polymer networks prepared with significant concentrations of liquid crystalline mesogens have been recently reported to undergo mechanotropic phase transitions. Here, we report that mechanotropic phase transitions are accompanied by an elastocaloric response (ΔT=2.9 K). Applied uniaxial strain to the elastomeric polymer network transitions the organization of the material from a disordered, amorphous state (order parameter Q=0) to the nematic phase (Q=0.47). Both the magnitude of the elastocaloric temperature change and the mechanically induced order parameter are dependent on the concentration of liquid crystal mesogens in the material.

关键词： Elastic deformation Liquid crystal phase transitions Elastomers Liquid crystals

来源：评论

学校读者我要写书评

暂无评论

Highly efficient Ag-modified copper phyllosilicate nanotube:Preparation by co-ammonia evaporation hydrothermal method and application in the selective hydrogenation of carbonate

引用

Journal of materials science & Technology 2020年第12期47卷 29-37页

作者： Huabo Li Yuanyuan Cui Yixin Liu Lu Zhang Quan Zhang Juhua Zhang Wei-Lin Dai Department of Chemistry&Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials Fudan UniversityShanghai200438China School of Chemistry and Chemical Engineering Henan Institute of Science and TechnologyEastern Hualan AvenueXinxiang453000China

Rapidly deactivation of Cu/SiO2 catalysts at high liquid hour space velocity(LHSV) has been an important obstacle for scale-up ***,silver modified copper phyllosilicate nanotubes were fabricated by different strategies,and implemented to the selective hydrogenation of ethylene carbonate(EC) to methanol and ethylene glycol(EG) as alternative route for the indirect utilization of *** CuPs Ag-copre catalyst synthesized by the co-ammonia evaporation hydrothermal process achieved79% methanol and 99% EG yield within various ranges of EC LHSV,which was attributed to the balanced Cu+/CuO ratio and the enhanced H2 dissociation *** silver species over copper phyllosilicate promoted the interaction between the metal and the support,which substantially regulated the reducibility and dispersion of copper species,meanwhile,increased the stability for long-term running of the catalyst.

关键词： Copper Silver Carbonate Hydrogenation Methanol Ethylene glycol

来源：评论

学校读者我要写书评

暂无评论

Enhancing wound healing and adhesion through dopamine-assisted gelatin-silica hybrid dressings

引用

International Journal of Biological Macromolecules 2024年第Part2期258卷 128845页

作者： Lin, Yu-Chien Wang, Huey-Yuan Tang, Yao-Chun Lin, Wan-Rong Tseng, Ching-Li Hu, Chih-Chien Chung, Ren-Jei Department of Chemical Engineering and Biotechnology National Taipei University of Technology Taipei10608 Taiwan School of Materials Science and Engineering Nanyang Technological University 50 Nanyang Avenue Singapore639798 Singapore Department of Stomatology MacKay Memorial Hospital Taipei104217 Taiwan Graduate Institute of Biomedical Materials and Tissue Engineering College of Biomedical Engineering Taipei Medical University Taipei11031 Taiwan International Ph. D. Program in Biomedical Engineering College of Biomedical Engineering Taipei Medical University Taipei11031 Taiwan Research Center of Biomedical Device College of Biomedical Engineering Taipei Medical University Taipei11031 Taiwan International Ph. D. Program in Cell Therapy and Regenerative Medicine College of Medicine Taipei Medical University Taipei11031 Taiwan Bone and Joint Research Center Chang Gung Memorial Hospital Linkou33305 Taiwan Taipei10608 Taiwan

Gelatin, widely employed in hydrogel dressings, faces limitations when used in high fluid environments, hindering effective material adhesion to wound sites and subsequently reducing treatment efficacy. The rapid degradation of conventional hydrogels often results in breakdown before complete wound healing. Thus, there is a pressing need for the development of durable adhesive wound dressings. In this study, 3-glycidoxypropyltrimethoxysilane (GPTMS) was utilized as a coupling agent to create gelatin-silica hybrid (G-H) dressings through the sol-gel method. The coupling reaction established covalent bonds between gelatin and silica networks, enhancing structural stability. Dopamine (DP) was introduced to this hybrid (G-H-D) dressing to further boost adhesiveness. The efficacy of the dressings for wound management was assessed through in-vitro and in-vivo tests, along with ex-vivo bioadhesion testing on pig skin. Tensile bioadhesion tests demonstrated that the G-H-D material exhibited approximately 2.5 times greater adhesion to soft tissue in wet conditions compared to pure gelatin. Moreover, in-vitro and in-vivo wound healing experiments revealed a significant increase in wound healing rates. Consequently, this material shows promise as a viable option for use as a moist wound dressing. © 2023

关键词： Adhesion

来源：评论

学校读者我要写书评

暂无评论

Directed Self-Assembly of Polystyrene-Block-Polyhedral Oligomeric Silsesquioxane Monolayer by Nano-Trench for Nanopatterning

引用

Small 2024年第48期20卷 e2403581页

作者： Tung, Cheng-Hsun Ye, Feng Li, Wei-Yi Nguyen, The Anh Lee, Ming-Chang Wen, Tao Guo, Zi-Hao Cheng, Stephen Z. D. Ho, Rong-Ming Department of Chemical Engineering National Tsing Hua University Hsinchu30013 Taiwan South China Advanced Institute for Soft Matter Science and Technology School of Molecular Science and Engineering South China University of Technology Guangzhou510640 China Guangdong Provincial Key Laboratory of Functional and Intelligent Hybrid Materials and Devices South China University of Technology Guangzhou510640 China Department of Electrical Engineering National Tsing Hua University Hsinchu30013 Taiwan International School Vietnam National University Hanoi 144 Xuan Thuy Str. Cau Giay Dist. Hanoi Viet Nam Department of Polymer Science School of Polymer Science and Polymer Engineering University of Akron AkronOH44325-3909 United States

This work pioneers to combine fast self-assembly of polyhedral oligomeric silsesquioxanes (POSS) nanocage-based giant surfactants with high etching contrast and directed self-assembly for reliable long-range lateral order to create well-aligned sub-10 nm line nanopatterns via reactive ion etching (RIE). Polystyrene-block-oligo(dimethylsiloxane) substituted POSS (PS-b-oDMS7POSS) with seven oligo(dimethylsiloxane) at the corners of the POSS nanocage and one polystyrene (PS) tail is designed and synthesized as a giant surfactant with self-assembly behaviors like block copolymer (BCP). In contrast to BCP, oDMS7POSS gives a volume-persistent "nanoatom" particle with higher mobility for fast self-assembly and higher segregation strength with PS for smaller feature size. By taking advantage of directed self-assembly using nano-trench fabricated by electron beam lithography, well-ordered nanostructured monolayer with well-aligned parallel oDMS7POSS cylinders can be formed by confined self-assembly within the nano-trench. With the optimization of the RIE treatment using O2 as an etchant, the high etching contrast from the oDMS7POSS and PS gives the formation of well-defined line nanopatterns with sub-10 nm critical dimension that can serve as a mask for pattern transfer in lithography. These results demonstrate a cost-effective approach for nanopatterning by utilizing a creatively designed giant surfactant with sub-10 nm feature size and excellent etching contrast for modern lithographic applications. © 2024 Wiley-VCH GmbH.

关键词： Surface active agents

来源：评论

学校读者我要写书评

暂无评论

Identification of pimavanserin tartrate as a potent Ca2+-calcineurin-NFAT pathway inhibitor for glioblastoma therapy

引用

中国药理学报（英文版） 2021年第11期42卷 1860-1874页

作者： Zhen-zhen Liu Xiao-ning Liu Rui-cheng Fan Yu-ping Jia Qing-ke Zhang Xin-qing Gao Yu-qing Wang Meng-qing Yang Li-zhen Ji Yong-qing Zhou Hong-li Li Ping Li Bo Tang College of Chemistry Chemical Engineering and Materials ScienceKey Laboratory of Molecular and Nano ProbesMinistry of EducationCollaborative Innovation Center of Functionalized Probes for Chemical Imaging in Universities of ShandongInstitutes of Biomedical SciencesShandong Normal UniversityJinan 250014China Department of Histology and Embryology College of Basic MedicineArmy Medical UniversityChongqing 400038China Shandong Academy of Pharmaceutical Sciences Jinan 250014China School of Information Science and Engineering Shandong Normal UniversityJinan 250101China College of Life Sciences Shandong Normal UniversityJinan 250014China

Glioblastoma multiforme (GBM) is the most common and malignant type of primary brain tumor,and 95％ of patients die within 2 years after *** this study,aiming to overcome chemoresistance to the first-line drug temozolomide (TMZ),we carried out research to discover a novel alternative drug targeting the oncogenic NFAT signaling pathway for GBM *** accelerate the drug's clinical application,we took advantage of a drug repurposing strategy to identify novel NFAT signaling pathway *** screening a set of 93 FDA-approved drugs with simple structures,we identified pimavanserin tartrate (PIM),an effective 5-HT2A receptor inverse agonist used for the treatment of Parkinson's disease-associated psychiatric symptoms,as having the most potent inhibitory activity against the NFAT signaling *** study revealed that PIM suppressed STIM1 puncta formation to inhibit store-operated calcium entry (SOCE) and subsequent NFAT *** cellula,PIM significantly suppressed the proliferation,migration,division,and motility of U87 glioblastoma cells,induced G1/S phase arrest and promoted *** vivo,the growth of subcutaneous and orthotopic glioblastoma xenografts was markedly suppressed by *** omics studies revealed the novel molecular mechanism of PIM's antitumor activity,which included suppression of the ATR/CDK2/E2F axis,MYC,and AuroraA/B ***,the genes upregulated by PIM were largely associated with cholesterol homeostasis,which may contribute to PIM's side effects and should be given more *** study identified store-operated calcium channels as novel targets of PIM and was the first to systematically highlight the therapeutic potential of pimavanserin tartrate for glioblastoma.

关键词： pimavanserin tartrate drug repurposing SOCE NFAT signaling pathway glioblastoma

来源：评论

学校读者我要写书评

暂无评论

Accurate Point Defect Energy Levels from Non-Empirical Screened Range-Separated Hybrid Functionals: the Case of Native Vacancies in ZnO

arXiv

引用

arXiv 2025年

作者： Ke, Sijia Gant, Stephen E. Kronik, Leeor Neaton, Jeffrey B. Department of Materials Science and Engineering University of California BerkeleyCA94720 United States Chemical Sciences Division Lawrence Berkeley National Laboratory BerkeleyCA94720 United States Department of Physics University of California BerkeleyCA94720 United States Kavli Energy NanoSciences Institute at Berkeley BerkeleyCA94720 United States Department of Molecular Chemistry and Materials Science Weizmann Institute of Science Rehovoth76100 Israel Materials Sciences Division Lawrence Berkeley National Laboratory BerkeleyCA94720 United States

We use density functional theory (DFT) with non-empirically tuned screened range-separated hybrid (SRSH) functionals to calculate the electronic properties of native zinc and oxygen vacancy point defects in ZnO, and we predict their defect levels for thermal and optical transitions in excellent agreement with available experiments and prior calculations that use empirical hybrid functionals. The ability of this non-empirical first-principles framework to accurately predict quantities of relevance to both bulk and defect level spectroscopy enables high-accuracy DFT calculations with non-empirical hybrid functionals for defect physics, at a reduced computational cost. © 2025, CC BY-NC-SA.

关键词： Point defects

来源：评论

学校读者我要写书评

暂无评论

Halogenated Thienoacene Derivatives with Improved Emission Properties

引用

chemical Research in Chinese Universities 2024年第4期40卷 699-703页

作者： ZHANG Jingmei MENG Zhihao ZHEN Yonggang HE Ping YU Panpan HU Wenping Advanced Innovation Center for Soft Matter Science and Engineering State Key Laboratory of Organic-Inorganic CompositesBeijing University of Chemical TechnologyBeijing100029P.R.China Wuhan National Laboratory for Optoelectronics Huazhong University of Science and TechnologyWuhan430074P.R.China State Key Laboratory of Fine Chemicals Dalian University of TechnologyDalian116024P.R.China Chemical Synthesis and Pollution Control Key Laboratory of Sichuan Province China West Normal UniversityNanchong637000P.R.China Key Laboratory of Fluorine and Silicon for Energy Materials and Chemistry of Ministry of Education Jiangxi Normal UniversityNanchang330022P.R.China MOE Key Laboratory of Organic Integrated Circuits&Tianjin Key Laboratory of Molecular Optoelectronic Sciences Department of ChemistrySchool of SciencesTianjin UniversityTianjin300072P.R.China

Thienoacenes is one of most important groups of semiconducting materials due to the high stability and superior ***,there are scarce studies on the emission properties of thienoacenes to ***,we synthesized fluorinated and chlorinated dibenzo[d,d’]thieno[3,2-b;4,5-b’]dithiophenes(DBTDTs)derivatives F6-DBTDT and Cl6-DBTDT by sulfoxide cyclization,significantly lowering the energy levels relative to the parent compound *** to single crystal structure analysis,F6-DBTDT molecules adopt one-dimensional slipped stacking with closeπ-πinteractions of 3.43Å(1Å=0.1 nm),which is different from the parent compound DBTDT with herringbone stacking ***,the halogenated DBTDT derivatives exhibit enhanced emission properties both in solution and in the solid state,opening up possiblities to improve photoluminescence of thienoacences by halogenation.

关键词： Thienoacene Halogenation Photoluminescence Aggregation structure

来源：评论

学校读者我要写书评

暂无评论

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

请选择保存的检索档案：

请选择收藏分类：

通借通还

建议与咨询 留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

请选择保存的检索档案： 新增检索档案 确定 取消

请选择收藏分类： 新增自定义分类 确定 取消

通借通还

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

请选择保存的检索档案：

请选择收藏分类：