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2014 International Conference on Advanced materials, Structures and Mechanical engineering, ICAMSME 2014

作者： Roongrujimek, Pitchaya Saen-Isara, Tassanaporn Yodmongkol, Sirasa Dechkunakorn, Surachai Anuwongnukroh, Niwat Srikhirin, Toemsak Tanodekaew, Siriporn Department of Orthodontics Mahidol University Thailand Materials Science and Engineering Program Mahidol University Thailand Department of Physics Mahidol University Thailand Biomedical Engineering Research Unit National Metal and Materials Technology Center Thailand

ISBN: (纸本)9783038352549

The aim was to investigate particles of poly (methylmethacrylate) (PMMA) prepared by suspension polymerization using different concentration of a stabilizer and by varying of the agitation speed at 300, 400, and 500 rpm. Particle size distribution (PSD), and morphology of the PMMA powders were observed and compared with commercial orthodontic PMMA powder. The experimental results indicated that the increasing the agitation speed tends to decrease the particles size at 0.08 wt % stabilizer. © (2014) Trans Tech Publications, Switzerland.

关键词： Particle size analysis

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Error thresholds for Abelian quantum double models: Increasing the bit-flip stability of topological quantum memory

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Physical Review A 2015年第4期91卷 042331-042331页

作者： Ruben S. Andrist James R. Wootton Helmut G. Katzgraber Santa Fe Institute 1399 Hyde Park Road Santa Fe New Mexico 87501 USA Department of Physics University of Basel Klingelbergstrasse 82 CH-4056 Basel Switzerland Department of Physics and Astronomy Texas A&M University College Station Texas 77843-4242 USA Materials Science and Engineering Program Texas A&M University College Station Texas 77843 USA

Current approaches for building quantum computing devices focus on two-level quantum systems which nicely mimic the concept of a classical bit, albeit enhanced with additional quantum properties. However, rather than artificially limiting the number of states to two, the use of d-level quantum systems (qudits) could provide advantages for quantum information processing. Among other merits, it has recently been shown that multilevel quantum systems can offer increased stability to external disturbances. In this study we demonstrate that topological quantum memories built from qudits, also known as Abelian quantum double models, exhibit a substantially increased resilience to noise. That is, even when taking into account the multitude of errors possible for multilevel quantum systems, topological quantum error-correction codes employing qudits can sustain a larger error rate than their two-level counterparts. In particular, we find strong numerical evidence that the thresholds of these error-correction codes are given by the hashing bound. Considering the significantly increased error thresholds attained, this might well outweigh the added complexity of engineering and controlling higher-dimensional quantum systems.

关键词： QUANTUM states QUANTUM systems QUANTUM mechanics QUANTUM error correcting codes QUANTUM information theory

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CALPHAD and cluster dynamics modeling of Ni-Mn-Si precipitate stability and kinetics in reactor pressure vessel steels

CALPHAD and cluster dynamics modeling of Ni-Mn-Si precipitat...

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2014 ANS Winter Meeting and Nuclear Technology Expo

作者： Morgan, Dane Ke, Huibin Xiong, Wei Barnard, Leland Wells, Peter Odette, G. Robert Department of Materials Science and Engineering University of Wisconsin MadisonWI United States Materials Science Program University of Wisconsin MadisonWI United States Materials Department University of California Santa BarbaraCA United States Mechanical Engineering University of California Santa BarbaraCA United States

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Pressure‐Dependent Polymorphism and Band‐Gap Tuning of Methylammonium Lead Iodide Perovskite

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Angewandte Chemie 2016年第22期128卷

作者： Shaojie Jiang Yanan Fang Ruipeng Li Hai Xiao Jason Crowley Chenyu Wang Timothy J. White William A. Goddard Zhongwu Wang Tom Baikie Jiye Fang Materials Science and Engineering Program State University of New York at Binghamton Binghamton NY 13902 USA Energy Research Institute@NTU (ERI@N) Nanyang Technological University 50 Nanyang Drive Singapore 637553 Republic of Singapore Cornell High Energy Synchrotron Source Cornell University Ithaca NY 14853 USA Materials and Process Simulation Center (MSC) and Joint Center for Artificial Photosynthesis (JCAP) California Institute of Technology Pasadena CA 91125 USA Department of Chemistry State University of New York at Binghamton Binghamton NY 13902 USA School of Materials Science and Engineering Nanyang Technological University Nanyang Avenue Singapore 639798 Republic of Singapore

We report the pressure‐induced crystallographic transitions and optical behavior of MAPbI 3 (MA=methylammonium) using in situ synchrotron X‐ray diffraction and laser‐excited photoluminescence spectroscopy, supported by density functional theory (DFT) calculations using the hybrid functional B3PW91 with spin‐orbit coupling. The tetragonal polymorph determined at ambient pressure transforms to a ReO 3 ‐type cubic phase at 0.3 GPa. Upon continuous compression to 2.7 GPa this cubic polymorph converts into a putative orthorhombic structure. Beyond 4.7 GPa it separates into crystalline and amorphous fractions. During decompression, this phase‐mixed material undergoes distinct restoration pathways depending on the peak pressure. In situ pressure photoluminescence investigation suggests a reduction in band gap with increasing pressure up to ≈0.3 GPa and then an increase in band gap up to a pressure of 2.7 GPa, in excellent agreement with our DFT calculation prediction.

关键词： Bandlücken Halogenid-Perowskite Hochdruckchemie Phasenübergänge Photolumineszenz

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Thermally Responsive Hydrogel Blends: A General Drug Carrier Model for Controlled Drug Release†

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Angewandte Chemie 2015年第25期127卷

作者： Chongbo Ma Ye Shi Danilo A. Pena Lele Peng Guihua Yu Materials Science and Engineering Program and Department of Mechanical Engineering Texas Materials Institute The University of Texas at Austin Austin TX 78712 (USA)

Thermally responsive hydrogels have drawn significant research attention recently because of their simple use as drug carrier at human body temperature. Here we design a hybrid hydrogel that incorporates a hydrophilic polymer, polyethyleneimine (PEI), into the thermally responsive hydrogel poly( N ‐isopropylacrylamide) (PNIPAm), as a general drug carrier model for controlled drug release. In this work, on one hand, PEI modifies the structure and the size of the pores in the PNIPAm hydrogel. On the other hand, PEI plays an important role in tuning the water content in the hydrogel and controls the water release rate of the hydrogel below the lower critical solution temperature (LCST), resulting in a tunable release rate of the drugs at human body temperature (37 °C). Different release rates are shown as different amounts of PEI are incorporated. PEI controls the release rate, dependent on the charge characteristics of the drugs. The hydrogel blends described in this work extend the concept of a general drug carrier for loading both positively and negatively charged drugs, as well as the controlled release effect.

关键词： Hydrogelblends Kontrollierte Freisetzung Polyethylenimin Thermoresponsive Materialien Wirkstoffträger

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Constraint satisfaction approach to the design of multi-component, multi-phase alloys

Constraint satisfaction approach to the design of multi-comp...

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ASME 2014 International Design engineering Technical Conferences and Computers and Information in engineering Conference, IDETC/CIE 2014

作者： Galvan, Edgar Malak, Richard J. Gibbons, Sean Arroyave, Raymundo Department of Mechanical Engineering Texas A and M University College StationTX77843 United States Materials Science and Engineering Program Department of Mechanical Engineering Texas A and M University College StationTX77843 United States

ISBN: (纸本)9780791846322

The development of new materials must start with an understanding of their phase stability. Researchers have used the CALPHAD method to develop self-consistent databases encoding the thermodynamics of phases. In this forward approach, thermo dynamic conditions (processing conditions such as composition, temperature, pressure, etc.) are mapped to equilibrium states. In this research, we are instead interested in the inverse problem of mapping a set of desired phase constitutions to the set of thermodynamic conditions that give rise to them. Recently, search and optimization techniques have been used to determine thermodynamic conditions that yield a particular phase stability state (point-to-point mapping). In this research, we focus on a more general problem: mapping of specific regions in multi-dimensional phase constitution spaces to ranges in values of thermodynamic conditions (set-to-set mapping). In the context of search theory, we are interested in finding all solutions to a Continuous Constraint Satisfaction Problem (CCSP). The problem is typically multi-dimensional, highly nonlinear, and, importantly, contains non-isolated solutions (the solution is ranges of values rather than finite points). Numerical methods for finding all solutions to CCSPs typically rely on branch-and-prune methods, which interleave branching with pruning steps. These methods are mainly designed to address CCSPs with isolated solutions and would be inefficient if applied to the problem at hand. In this work, we describe a novel algorithm to search the thermodynamic phase field for the full set of thermodynamic conditions that result in user-specified phase constitutions. The approach combines techniques from computational materials science, evolutionary computation, and machine learning to approximate the non-isolated solution set to the CCSP. We investigate the performance of the algorithm on an Fe-Ti binary alloy system using ThermoCalc with TCFE7 database. For this system, the algor

关键词： Inverse problems

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Development of hydroxyapatite-mediated synthesis of collagen-based copolymers for application as bio scaffolds in bone regeneration

Development of hydroxyapatite-mediated synthesis of collagen...

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2013 MRS Fall Meeting

作者： Bhuiyan, Didarul Middleton, John Tannenbaum, Rina Department of Biomedical Engineering University of Alabama at Birmingham Birmingham AL 35924 United States Department of Materials Science and Engineering Program in Chemical and Molecular Engineering Stony Brook University Stony Brook NY 11794 United States

Hydroxyapatite (HAP) is a biocompatible bio-ceramic whose structure and composition is similar to bone. However, its lack of strength and toughness have seriously hampered its applications as a bone graft substitute material. Attempts have been made to overcome these mechanical properties deficiencies by combining HAP bioceramic material with absorbable polymers in order to improve its mechanical properties. However, poor interfacial bonding between the HAP and the polymers has limited the benefits of such biocomposite structures. At the other end of the biomaterials spectrum is collagen, which constitutes the most abundant proteins in the body and exhibits properties such as biodegradability, bioadsorbability with low antigenicity, high affinity to water, and the ability to interact with cells through integrin recognition. These favorable properties renders collagen as a natural candidate for the modification and compatibilization of the polymer-HAP biocomposite. In this study, we developed a novel approach to the synthesis of a potential bone graft material, where the HAP moiety acts not only as a bioceramic filler, but also constitutes the initiator surface that promotes the in-situ polymerization of the adsorbable polymer of choice. The synthesis of poly(D,L-lactide-co-glycolide) (PLGA) polymer was catalyzed by nano-hydroxyapatite (nHAP) particles and upon reaction completion, the biocomposite material was tethered with collagen. The synthesis was monitored by 1H NMR and FTIR spectroscopies and the products after each step were characterized by thermal analysis to probe both thermal stability, morphological integrity and mechanical properties. Copyright © materials Research Society 2014.

关键词： Hydroxyapatite

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Frontispiece: Quantum Crystallography: Current Developments and Future Perspectives

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Chemistry – A European Journal 2018年第43期24卷

作者： Alessandro Genoni Lukas Bučinský Nicolas Claiser Julia Contreras-García Birger Dittrich Paulina M. Dominiak Enrique Espinosa Carlo Gatti Paolo Giannozzi Jean-Michel Gillet Dylan Jayatilaka Piero Macchi Anders Ø. Madsen Lou Massa Chérif F. Matta Kenneth M. Merz Jr. Philip N. H. Nakashima Holger Ott Ulf Ryde Karlheinz Schwarz Marek Sierka Simon Grabowsky Université de Lorraine CNRS Laboratoire LPCT 1 Boulevard Arago F-57078 Metz France Institute of Physical Chemistry and Chemical Physics Slovak University of Technology FCHPT SUT Radlinského 9 SK-812 37 Bratislava Slovakia Université de Lorraine CNRS Laboratoire CRM2 Boulevard des Aiguillettes BP 70239 F-54506 Vandoeuvre-lès-Nancy France Sorbonne Universités UPMC Université Paris 06 CNRS Laboratoire de Chimie Théorique (LCT) 4 Place Jussieu F-75252 Paris Cedex 05 France Anorganische und Strukturchemie II Heinrich-Heine-Universität Düsseldorf Universitätsstraße 1 40225 Düsseldorf Germany Biological and Chemical Research Centre Department of Chemistry University of Warsaw ul. Żwirki i Wigury 101 02-089 Warszawa Poland CNR-ISTM Istituto di Scienze e Tecnologie Molecolari via Golgi 19 Milano I-20133 Italy Istituto Lombardo Accademia di Scienze e Lettere via Brera 28 20121 Milano Italy Department of Mathematics Computer Science and Physics University of Udine Via delle Scienze 208 I-33100 Udine Italy Structure Properties and Modeling of Solids Laboratory CentraleSupelec Paris-Saclay University 3 rue Joliot-Curie 91191 Gif-sur-Yvette France School of Molecular Sciences University of Western Australia 35 Stirling Highway Perth WA 6009 Australia Department of Chemistry and Biochemistry University of Bern Freiestrasse 3 CH-3012 Bern Switzerland Department of Pharmacy University of Copenhagen Universitetsparken 2 2100 Copenhagen Denmark Hunter College & the Ph.D. Program of the Graduate Center City University of New York New York USA Department of Chemistry and Physics Mount Saint Vincent University Halifax Nova Scotia B3M 2J6 Canada Department of Chemistry Dalhousie University Halifax Nova Scotia B3H 4J3 Canada Department of Chemistry Saint Mary's University Halifax Nova Scotia B3H 3C3 Canada Département de Chimie Université Laval Québec QC G1V 0A6 Canada Department of Chemistry and Department of Biochemistry and Molecular Biology Michigan Stat

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Microwave-assisted hydrothermal synthesis of NiO-Ce1-xEuxO2-δ powders for fuel cell catalytic anodes

Microwave-assisted hydrothermal synthesis of NiO-Ce1-xEuxO2-...

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Symposium on Nanotechnology General Session - 225th ECS Meeting

作者： Medeiros, A.L. Martinelli, A.E. Melo, D.M.A. Orlandi, M.O. Macedo, D.A. Materials Science and Engineering Postgraduate Program UFRN Natal59072-970 Brazil Institute of Chemistry UNESP Araraquara14801-907 Brazil Department of Materials Engineering UFPB João Pessoa58051-900 Brazil

ISBN: (纸本)9781607685869

CeO2-based materials doped with rare earth (TR+3) can be used as alternative to traditional NiO-YSZ anodes in solid oxide fuel cells as they have higher ionic conductivity and lower ohmic losses compared to YSZ. Moreover, they allow fuel cell operation at lower temperatures (500-800°C). In the anode composition, the concentration of NiO acting as catalyst in YSZ provides high electrical conductivity and high electrochemical activity of reactions, promoting internal reform in the cell. In this work, NiO - Ce1-xEuxO2-δ compounds (x = 0.1, 0.2 and 0.3) have been synthesized by microwave-assisted hydrothermal method. The materials were characterized by TG, XRD, TPR and SEM-FEG techniques. The refinement of data obtained by X-ray diffraction showed the presence of ceria doped with europium crystallized in a cubic phase with fluorite structure, in addition to the presence of NiO. The microwaveassisted hydrothermal method showed significant reduction in the average particle size and good mass control of phase compositions compared to other chemical synthesis techniques. © The Electrochemical Society.

关键词： Nickel oxide

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On the origin of anisotropic lithiation in crystalline silicon over germanium: A first principles study

On the origin of anisotropic lithiation in crystalline silic...

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作者： Chou, Chia-Yun Hwang, Gyeong S. Materials Science and Engineering Program University of Texas at Austin AustinTX78712 United States Department of Chemical Engineering University of Texas at Austin AustinTX78712 United States

Silicon (Si) and germanium (Ge) are both recognized as a promising anode material for high-energy lithium-ion batteries. Si is abundant and best known for its superior gravimetric energy storage capacity, while Ge exhibits faster charge/discharge rates and better capacity retention. Recently, it was discovered that Si lithiation exhibits strong orientation dependence while Ge lithiation proceeds isotropically, although they have the same crystalline structure. To better understand the underlying reasons behind these distinctive differences, we examine and compare the lithiation behaviors at the Li4Si/c-Si(1 1 0) and Li4Ge/c-Ge(1 1 0) model systems using ab initio molecular dynamics simulations. In comparison to lithiated c-Si, where a sharp amorphous-crystalline interface remains and advances rather slowly, lithiated c-Ge tends to loose its crystallinity rapidly, resulting in a graded lithiation front of fast propagation speed. Analysis of the elastic responses and dynamics of the host Si and Ge lattices clearly demonstrate that from the beginning of the lithiation process, Ge lattice responds with more significant weakening as compared to the rigid Si lattice. Moreover, the more flexible Ge lattice is found to undergo facile atomic rearrangements during lithiation, overshadowing the original crystallographic characteristic. These unique properties of Ge thereby contribute synergistically to the rapid and isotropic lithiation. © 2014 Elsevier B.V. All rights reserved.

关键词： Density functional theory

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