检索结果-南通市图书馆

Dilute carbon in H_(3)S under pressure

npj Computational Materials 2022年第1期8卷 806-814页

作者： Xiaoyu Wang Tiange Bi Katerina P.Hilleke Anmol Lamichhane Russell J.Hemley eva zurek Department of Chemistry State University of New York at BuffaloBuffaloNYUSA Department of Physics University of Illinois ChicagoChicagoILUSA Departments of Physics Chemistryand Earth and Environmental SciencesUniversity of Illinois ChicagoChicagoUSA

Recently,room temperature superconductivity was measured in a carbonaceous sulfur hydride material whose identity remains ***,first-principles calculations are performed to provide a chemical basis for structural candidates derived by doping H3S with low levels of *** stabilizes unusual bonding configurations about the carbon atoms,which can be six-fold coordinated as CH_(6) entities within the cubic H_(3)S framework,or four-fold coordinated as methane intercalated into the H-S lattice,with or without an additional hydrogen in the *** doping breaks degenerate bands,lowering the density of states at the Fermi level(NF),and localizing electrons in C-H *** levels of CH_(4) doping do not increase N_(F) to values as high as those calculated for Im3m-H_(3)S,but they can yield a larger logarithmic average phonon frequency,and an electron–phonon coupling parameter comparable to that of R3m-H_(3)*** implications of carbon doping on the superconducting properties are discussed.

关键词： doping phonon carbon

来源：

维普期刊数据库评论

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

Predicting superhard materials via a machine learning informed evolutionary structure search

引用

npj Computational Materials 2019年第1期5卷 352-362页

作者： Patrick Avery Xiaoyu Wang Corey Oses Eric Gossett Davide M.Proserpio Cormac Toher Stefano Curtarolo eva zurek Department of Chemistry State University of New York at BuffaloBuffaloNY 14260-3000USA Department of Mechanical Engineering and Materials Science Duke UniversityDurhamNC 27708USA Dipartimento di Chimica Universitàdegli Studi di MilanoVia Golgi 1920133 MilanoItaly Samara Center for Theoretical Materials Science(SCTMS) Samara State Technical UniversityMolodogvardeyskaya St.244443100 SamaraRussia Center for Autonomous Materials Design Department of Mechanical Engineering and Materials ScienceDuke UniversityDurhamNC 27708USA

The computational prediction of superhard materials would enable the in silico design of compounds that could be used in a wide variety of technological ***,good agreement was found between experimental Vickers hardnesses,Hv,of a wide range of materials and those calculated by three macroscopic hardness models that employ the shear and/or bulk moduli obtained from:(i)first principles via AFLOW-AEL(AFLOW Automatic Elastic Library),and(ii)a machine learning(ML)model trained on materials within the AFLOW *** H^(ML)_(v) values can be quickly estimated,they can be used in conjunction with an evolutionary search to predict stable,superhard *** methodology is implemented in the XTALOPT evolutionary *** crystal is minimized to the nearest local minimum,and its Vickers hardness is computed via a linear relationship with the shear modulus discovered by *** the energy/enthalpy and H^(ML)_(v),Teter are employed to determine a structure’s *** implementation is applied towards the carbon system,and 43 new superhard phases are found.A topological analysis reveals that phases estimated to be slightly harder than diamond contain a substantial fraction of diamond and/or lonsdaleite.

关键词： structure modulus Elastic

来源：

维普期刊数据库评论

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

Building egg-tray-shaped graphenes that have superior mechanical strength and band gap

引用

npj Computational Materials 2019年第1期5卷 536-543页

作者： Wei Liu Lei Zhao eva zurek Jing Xia Yong-hao Zheng Hai-qing Lin Jing-yao Liu Mao-sheng Miao Beijing Computational Science Research Center 100193 BeijingPR China Department of Optical Engineering Zhejiang A&F UniversityLin’an 311300 ZhejiangPR China Department of Physics and Astronomy University of CaliforniaIrvineCA 92697USA Department of Chemistry&Biochemistry California State UniversityNorthridgeCA 91330-8262USA School of Optoelectronic Science and Engineering University of Electronic Science and Technology of China(UESTC)610054 ChengduPR China Department of Chemistry State University of New York at BuffaloBuffaloNY 14260-3000USA Laboratory of Theoretical and Computational Chemistry Institute of Theoretical ChemistryJilin University130023 ChangchunPR China

The major hindrances of implementing graphene in two-dimensional(2D)electronics are both mechanical(the tendency to crumble and form ripples)and electrical(the lack of a band gap).Moreover,the inevitable structural defects in graphene have a profound influence on its physical and chemical ***,we propose a family of 2D egg-tray graphenes constructed by arranging pentagon and heptagon defects in the graphene lattice based on a careful analysis of the topological distribution of minima,maxima,and saddle ***-principles calculations show that the egg-tray graphenes are dynamically stable,and their energies,which depend on the concentration of pentagons and heptagons,are the lowest among carbon *** 2D carbon allotropes exhibit a large variation in their electronic properties,ranging from semimetallic to semiconducting,including some allotropes that have Dirac cones in their band ***,some egg-tray graphenes are predicted to have negative Poisson’s *** adsorption of Li atoms on the egg-tray graphenes is considerably stronger than the adsorption on perfect graphene,therefore they may absorb Li more effectively than graphene,which is important for improving the performance of rechargeable Li batteries.

关键词： adsorption band shaped

来源：

维普期刊数据库评论

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

Design of high-temperature superconductors at moderate pressures by alloying AlH3 or GaH3

引用

Matter and Radiation at Extremes 2024年第1期9卷 94-103页

作者： Xiaowei Liang Xudong Wei eva zurek Aitor Bergara Peifang Li Guoying Gao Yongjun Tian Center for High Pressure Science(CHiPS) State Key Laboratory of Metastable Materials Science and TechnologyYanshan UniversityQinhuangdao 066004China School of Materials Science and Engineering Henan University of TechnologyZhengzhou 450001China Department of Chemistry State University of New York at BuffaloBuffaloNew York 14260-3000USA Physics Department and EHU Quantum Center University of the Basque CountryUPV/EHU48080 BilbaoSpain Donostia International Physics Center(DIPC) 20018 DonostiaSpain Centro de Física de Materiales CFM Centro Mixto CSIC-UPV/EHU20018 DonostiaSpain Extreme Conditions Physics Research Team College of Physics and Electronic InformationInner Mongolia Minzu UniversityTongliao 028043China

Since the discovery of hydride superconductors,a significant challenge has been to reduce the pressure required for their *** this context,we propose that alloying could be an effective strategy to achieve *** focus on a series of alloyed hydrides with the AMH_(6)composition,which can be made via alloying A15 AH_(3)(A=Al or Ga)with M(M=a group IIIB or IVB metal),and study their behavior under *** of them are predicted to maintain the A15-type structure,similar to AH_(3)under pressure,providing a platform for studying the effects of alloying on the stability and superconductivity of AH_(3).Among these,the A15-type phases of AlZrH_(6)and AlHfH_(6)are found to be thermodynamically stable in the pressure ranges of 40–150 and 30–181 GPa,***,they remain dynamically stable at even lower pressures,as low as 13 GPa for AlZrH_(6)and 6 GPa for AlHfH_(6).These pressures are significantly lower than that required for stabilizing A15 ***,the introduction of Zr or Hf increases the electronic density of states at the Fermi level compared with *** enhancement leads to higher critical temperatures(Tc)of 75 and 76 K for AlZrH_(6)and AlHfH_(6)at 20 and 10 GPa,*** the case of GaMH_(6)alloys,where M represents Sc,Ti,Zr,or Hf,these metals reinforce the stability of the A15-type structure and reduce the lowest thermodynamically stable pressure for GaH_(3) from 160 GPa to 116,95,80,and 85 GPa,*** noteworthy are the A15-type GaMH_(6)alloys,which remain dynamically stable at low pressures of 97,28,5,and 6 GPa,simultaneously exhibiting high Tc of 88,39,70,and 49 K at 100,35,10,and 10 GPa,***,these findings enrich the family of A15-type superconductors and provide insights for the future exploration of high-temperature hydride superconductors that can be stabilized at lower pressures.

关键词： alloying alloys superconductors

来源：

维普期刊数据库

同方期刊数据库评论

在线全文

学校读者我要写书评

暂无评论

Reliable folding of hybrid tetrapeptides into shortβ-hairpins

引用

Chinese Chemical Letters 2022年第1期33卷 257-261页

作者： Xue-Yi Sun Yulong Zhong Yao-Hua Li Daniel P.Miller Sagar Buttan Xiang-Xiang Wu Yukun Zhang Quan Tang Hong-Wei Tan Jin Zhu Rui Liu eva zurek Zhong-Lin Lu Bing Gong College of Chemistry Beijing Normal UniversityBeijing 100875China Department of Chemistry University at BuffaloThe State University of New YorkBuffaloNY 14260United States Department of Chemistry Hofstra UniversityHempsteadNY 11549United States Academy of Chinese Medical Science Henan University of Chinese MedicineZhengzhou 450046China Chengdu Institute of Organic Chemistry Chinese Academy of SciencesChengdu 610041China

Five hybrid tetrapeptides,each consisting a central dipeptide segment ofα-amino acid residues flanked by two aromaticγ-amino acid residues,are found to fold into well-definedβ-hairpin conformations as shown by NMR,computational study,and X-ray *** turn loop of thisβ-hairpin motif accommodates different two-residueα-amino acid sequences from the highly flexible Gly-Gly,to the more restricted *** presence ofα-amino acid side chains enhances the stabilities of theβ-hairpins with the exception of D-Pro-Gly-which results in *** on this hairpin/turn motif,a variety of different dipeptide sequences ofα-amino acids which rarely occur inβ-turns can be introduced and presented as two-residue loops.

关键词： β-Hairpin β-Turn γ-Amino acid NMR X-ray

来源：

维普期刊数据库

同方期刊数据库评论

在线全文

学校读者我要写书评

暂无评论

Zinc phosphate-based nanoparticles as alternatives to zinc oxide in diet of weaned piglets

引用

Journal of Animal Science and Biotechnology 2020年第4期11卷 1147-1162页

作者： Silvia Kociova Kristyna Dolezelikova Pavel Horky Sylvie Skalickova Daria Baholet Lucie Bozdechova eva Vaclavkova Jaroslava Belkova Pavel Nevrkla Jiri Skladanka Tomas Do Ondrej Zitka Yazan Haddad Pavel Kopel Ludek zurek Vojtech Adam Kristyna Smerkova Department of Chemistry and Biochemistry Mendel University in BrnoZemedelska 1CZ-61300 BrnoCzech Republic Central European Institute of Technology Brno University of TechnologyPurkynova 123CZ-61200 BrnoCzech Republic Department of Animal Nutrition and Forage Production Mendel University in BrnoZemedelska 1CZ-61300 BrnoCzech Republic Institute of Animal Science Pratelstvi 815CZ-10400 Praha UhrinevesCzech Republic Department of Animal Breeding Mendel University in BrnoZemedelska 1CZ-61300 BrnoCzech Republic Department of Inorganic Chemistry Faculty of SciencePalacky University17.listopadu 12CZ-77146 OlomoucCzech Republic Central European Institute of Technology Center for ZoonosesUniversity of Veterinary and Pharmaceutical SciencesBrnoPalackeho 1946/1CZ-61242 BrnoCzech Republic.

Background: The high doses of zinc oxide(Zn O) administered orally to piglets for the prevention of diarrhea and increase of growth rate can contaminate pig farms and the surrounding environment. Therefore, there is a need to find a replacement of high doses of dietary Zn O with an equally effective alternative. In the present study, the effect of two formulations of zinc phosphate-based nanoparticles(Zn A and Zn C NPs) on growth performance,intestinal microbiota, antioxidant status, and intestinal and liver morphology was evaluated. A total of 100 weaned piglets were randomly divided into 10 equal groups with the base diet(control) or the base diet supplemented with Zn A, Zn C, or Zn O at concentrations 500, 1000, and 2000 mg Zn per kilogram of diet. Supplements were given to animals for 10 days. Fecal samples were collected on day 0, 5, 10 and 20. At the end of the treatment(day 10),three piglets from each group were sacrificed and ***: Comparing to that of control, the significantly higher piglet weight gain was observed in all piglet groups fed with Zn A(P < 0.05). Differences in the total aerobic bacteria and coliform counts in piglet feces after NPs supplementation compared to that of control and Zn O groups were also found(P < 0.05). The majority of aerobic culturable bacteria from the feces represented Escherichia(28.57–47.62%), Enterococcus(3.85–35.71%), and Streptococcus(3.70–42.31%) spp. A total of 542 Escherichia coli isolates were screened for the virulence genes STa,STb, Stx2, F4, and F18. The substantial occurrence of E. coli virulence factors was found on day 5, mainly in fimbrillary antigen and thermostable toxins, except for piglets fed by Zn C. Zn treatment decreased Zn blood levels in piglets fed with Zn O and Zn A(500 mg/kg) and increased in Zn C(2000 mg/kg) compared to that of control(P < 0.05). The antioxidant status of piglets was affected only by Zn A. While some changes in the liver and the intestinal morphology of piglets with

关键词： Antioxidant status Diet E.coli STa STb Stx2 F4 F18 Fecal coliforms Microbiota

来源：

维普期刊数据库

同方期刊数据库评论

在线全文

学校读者我要写书评

暂无评论

欢迎您,

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

在线全文

在线全文

在线全文

在线全文

在线全文

在线全文

请选择保存的检索档案：

请选择收藏分类：

通借通还

欢迎您,

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

在线全文

在线全文

在线全文

在线全文

在线全文

在线全文

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：