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npj Computational Materials 2020年第1期6卷 1119-1131页

作者： Kamal Choudhary Kevin F.Garrity Vinit Sharma Adam J.Biacchi angela r.hight walker Francesca Tavazza Materials Science and Engineering Division National Institute of Standards and TechnologyGaithersburgMD 20899USA National Institute for Computational Sciences Oak Ridge National LaboratoryOak RidgeTN 37831USA Joint Institute for Computational Sciences University of TennesseeKnoxvilleTN 37996USA Engineering Physics Division National Institute of Standards and TechnologyGaithersburgMD 20899USA

Many technological applications depend on the response of materials to electric fields,but available databases of such responses are ***,we explore the infrared,piezoelectric,and dielectric properties of inorganic materials by combining highthroughput density functional perturbation theory and machine learning *** computeΓ-point phonons,infrared intensities,Born-effective charges,piezoelectric,and dielectric tensors for 5015 non-metallic materials in the JArVIS-DFT *** find 3230 and 1943 materials with at least one far and mid-infrared mode,respectively.

关键词： piezoelectric dielectric perturbation

The joint automated repository for various integrated simulations (JArVIS) for data-driven materials design

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npj Computational Materials 2020年第1期6卷 234-246页

作者： Kamal Choudhary Kevin F.Garrity Andrew C.E.reid Brian DeCost Adam J.Biacchi angela r.hight walker Zachary Trautt Jason Hattrick-Simpers A.Gilad Kusne Andrea Centrone Albert Davydov Jie Jiang ruth Pachter Gowoon Cheon Evan reed Ankit Agrawal Xiaofeng Qian Vinit Sharma Houlong Zhuang Sergei V.Kalinin Bobby G.Sumpter Ghanshyam Pilania Pinar Acar Subhasish Mandal Kristjan Haule David Vanderbilt Karin rabe Francesca Tavazza Materials Measurement Laboratory National Institute of Standards and TechnologyGaithersburgMD 20899USA Theiss research La JollaCA 92037USA Department of Chemistry and Biochemistry University of MarylandCollege ParkMD 20742USA Physical Measurement Laboratory National Institute of Standards and TechnologyGaithersburgMD 20899USA Materials and Manufacturing Directorate Air Force Research LaboratoryWright–Patterson Air Force BaseDaytonOH 45433USA Department of Materials Science and Engineering Stanford UniversityStanfordCA 94305USA Department of Electrical and Computer Engineering Northwestern UniversityEvanstonIL 60208USA Department of Materials Science and Engineering Texas A&M UniversityTexasTX 77843USA Joint Institute for Computational Sciences University of TennesseeKnoxvilleTN 37996USA National Institute for Computational Sciences Oak Ridge National LaboratoryOak RidgeTN 37831USA School for Engineering of Matter Transport and Energy Arizona State UniversityTempeAZ 85287USA Center for Nanophase Materials Sciences Oak Ridge National LaboratoryOak RidgeTN 37831USA Materials Science and Technology Division Los Alamos National LabLos AlamosNM 87545USA Department of Mechanical Engineering Virginia TechBlacksburgVA 24061USA Department of Physics and Astronomy Rutgers UniversityPiscatawayNJ 08901USA

The Joint Automated repository for Various Integrated Simulations(JArVIS)is an integrated infrastructure to accelerate materials discovery and design using density functional theory(DFT),classical force-fields(FF),and machine learning(ML)*** is motivated by the Materials Genome Initiative(MGI)principles of developing open-access databases and tools to reduce the cost and development time of materials discovery,optimization,and deployment.

关键词： automated JAr databases

Effects of Gamma Irradiation for Sterilization on Aqueous Dispersions of Length Sorted Carbon Nanotubes

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Nano research 2011年第4期4卷 393-404页

作者： Jeffrey A. Fagan Nancy J. Lin rolf Zeisler angela r. hight walker Polymers Division National Institute of Standards and Technology Gaithersburg MD 20899 USA Analytical Chemistry Division National Institute of Standards and Technology Gaithersburg MD 20899 USA Optical Technology Division. National Institute of Standards and Technology Gaithersburg MD 20899. USA

There is currently great interest in the potential use of carbon nanotubes as delivery vessels for nanotherapeutics and other medical applications. However, no data are available on the effects of sterilization methods on the properties of nanotube dispersions, the form in which most medical applications will be processed. Here we show the effects of gamma irradiation from a 60Co source on the dispersion and optical properties of single-wall carbon nanotubes in aqueous dispersion. Samples of different length-refined populations were sealed in ampoules and exposed to a dose of approximately 28 kGy, a level sufficient to ensure sterility of the dispersions. In contrast to literature results for solid-phase nanotube samples, the effects of gamma irradiation on the dispersion and optical properties of the nanotube samples were found to be minimal. Based on these results, gamma irradiation appears sufficiently non-destructive to be industrially useful for the sterilization of nanotube dispersions.

关键词： Nanotube single-wall nanotube (SWNT) single-wall carbon nanotube (SWCNT) gamma irradiation sterilization dispersion

Functionalized, carbon nanotube material for the catalytic degradation of organophosphate nerve agents

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Nano research 2014年第3期7卷 390-398页

作者： Mark M. Bailey John M. Heddleston Jeffrey Davis Jessica L. Staymates angela r. hight walker National Institute of Standards and Technology (NIST) Semiconductor and Dimensional Metrology Division Gaithersburg MD USA National Institute of Standards and Technology (NIST) Materials Measurement Science Division Gaithersburg MD USA Present Address: United States Army Medical research Institute of Infectious Diseases (USAMrIID) Center for Aerobiological Sciences Fort Detrick MD USA

recent world events have emphasized the need to develop innovative, functional materials that will safely neutralize chemical warfare （CW） agents in situ to protect military personnel and civilians from dermal exposure. Here, we demonstrate the efficacy of a novel, proof-of-concept design for a Cu-containing catalyst, chemically bonded to a single-wall carbon nanotube （SWCNT） structural support, to effectively degrade an organophosphate simulant. SWCNTs have high tensile strength and are flexible and light-weight, which make them a desirable structural component for unique, fabric-like materials. This study aims to develop a self-decontaminating, carbon nanotube-derived material that can ultimately be incorporated into a wearable fabric or protective material to minimize dermal exposure to organophosphate nerve agents and to prevent accidental exposure during decontamination procedures. Carboxylated SWCNTs were functionalized with a polymer, which contained Cu-chelating bipyridine groups, and their catalytic activity against an organophosphate simulant was measured over time. The catalytically active, functionalized nanomaterial was characterized using X-ray fluorescence and raman spectroscopy. Assuming zeroth-order reaction kinetics, the hydrolysis rate of the organophosphate simulant, as monitored by UV-vis absorption in the presence of the catalytically active nanomaterial, was 63 times faster than the uncatalyzed hydrolysis rate for a sample containing only carboxylated SWCNTs or a control sample containing no added nanotube materials.

关键词： single-wall carbonnanotubefunctionalization catalytically-activenanomaterial chemical warfare agent

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转移过程对CVD生长的石墨烯质量的影响

科学通报 2014年第33期59卷 3322-3328页

作者：梁学磊李伟 CHENG GuangJun CALIZO Irene HACKEr Christina A hight walker angela r rICHTEr Curt A 彭练矛北京大学电子学系纳米器件物理与化学教育部重点实验室 Nanoelectronics Group Semiconductor and Dimensional Metrology DivisionNational Institute of Standards and TechnologyGaithersburg MD 20899 USA

利用化学气象沉淀法(CVD)在金属衬底上生长的石墨烯制备电子器件需要先把石墨烯转移到绝缘基底上,转移过程对器件制备的成功率和性能的均匀性有重要影响.转移过程中导致的石墨烯破损和金属生长基底残余颗粒污染受到普遍重视,然而由金属... 详细信息

利用化学气象沉淀法(CVD)在金属衬底上生长的石墨烯制备电子器件需要先把石墨烯转移到绝缘基底上,转移过程对器件制备的成功率和性能的均匀性有重要影响.转移过程中导致的石墨烯破损和金属生长基底残余颗粒污染受到普遍重视,然而由金属基底腐蚀液导致的石墨烯表面污染还没有引起足够的重视.本文利用拉曼光谱和X射线光电子能谱(XPS)证明了转移过程中金属基底腐蚀液会在石墨烯表面引入污染,利用我们发展的"改良的rCA(radio corporation of America)清洗(modified rCA clean)"转移工艺能够有效地去除这种污染.这对提高后续制备的电子器件的性能有重要意义.

关键词：石墨烯转移污染拉曼光谱 XPS

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流变学-拉曼光谱联用在聚合物研究中的优势

流变学-拉曼光谱联用在聚合物研究中的优势