Observations and modeling of San Diego beaches during El Niño

NASA Astrophysics Data System (ADS)

Doria, André; Guza, R. T.; O'Reilly, William C.; Yates, M. L.

2016-08-01

Subaerial sand levels were observed at five southern California beaches for 16 years, including notable El Niños in 1997-98 and 2009-10. An existing, empirical shoreline equilibrium model, driven with wave conditions estimated using a regional buoy network, simulates well the seasonal changes in subaerial beach width (e.g. the cross-shore location of the MSL contour) during non-El Niño years, similar to previous results with a 5-year time series lacking an El Niño winter. The existing model correctly identifies the 1997-98 El Niño winter conditions as more erosive than 2009-10, but overestimates shoreline erosion during both El Niños. The good skill of the existing equilibrium model in typical conditions does not necessarily extrapolate to extreme erosion on these beaches where a few meters thick sand layer often overlies more resistant layers. The modest over-prediction of the 2009-10 El Niño is reduced by gradually decreasing the model mobility of highly eroded shorelines (simulating cobbles, kelp wrack, shell hash, or other stabilizing layers). Over prediction during the more severe 1997-98 El Niño is corrected by stopping model erosion when resilient surfaces (identified with aerial imagery) are reached. The trained model provides a computationally simple (e.g. nonlinear first order differential equation) representation of the observed relationship between incident waves and shoreline change.

Synergetic interface between NiO/Ni3S2 nanosheets and carbon nanofiber as binder-free anode for highly reversible lithium storage

NASA Astrophysics Data System (ADS)

Jiang, Jialin; Ma, Chao; Yang, Yinbo; Ding, Jingjing; Ji, Hongmei; Shi, Shaojun; Yang, Gang

2018-05-01

A novel heterostructure of NiO/Ni3S2 nanoflake is synthesized and composited with carbon nanofibers (CNF) membrane. NiO/Ni3S2 nanoflakes are homogeneously dispersed in CNF network, herein, NiO/Ni3S2 like leaf and CNF like branch. Carbon nanofibers network efficiently prevents the pulverization and buffers the volume changes of NiO/Ni3S2, meanwhile, NiO/Ni3S2 nanoflakes through the conductive channels of carbon nanofibers own improved Li+ diffusion ability and structural stability. The capacity of NiO/Ni3S2/CNF reaches to 519.2 mA g-1 after 200 cycles at the current density of 0.5 A g-1 while NiO/Ni3S2 fades to 71 mAh g-1 after 40 cycles. Owing to the synergetic structure, the resultant binder-free electrode NiO/Ni3S2/carbon nanofibers shows an excellent reversible lithium storage capability.

Unraveling Network-induced Memory Contention: Deeper Insights with Machine Learning

DOE PAGES

Groves, Taylor Liles; Grant, Ryan; Gonzales, Aaron; ...

2017-11-21

Remote Direct Memory Access (RDMA) is expected to be an integral communication mechanism for future exascale systems enabling asynchronous data transfers, so that applications may fully utilize CPU resources while simultaneously sharing data amongst remote nodes. We examine Network-induced Memory Contention (NiMC) on Infiniband networks. We expose the interactions between RDMA, main-memory and cache, when applications and out-of-band services compete for memory resources. We then explore NiMCs resulting impact on application-level performance. For a range of hardware technologies and HPC workloads, we quantify NiMC and show that NiMCs impact grows with scale resulting in up to 3X performance degradation atmore » scales as small as 8K processes even in applications that previously have been shown to be performance resilient in the presence of noise. In addition, this work examines the problem of predicting NiMC's impact on applications by leveraging machine learning and easily accessible performance counters. This approach provides additional insights about the root cause of NiMC and facilitates dynamic selection of potential solutions. Finally, we evaluated three potential techniques to reduce NiMCs impact, namely hardware offloading, core reservation and network throttling.« less

Unraveling Network-induced Memory Contention: Deeper Insights with Machine Learning

DOE Office of Scientific and Technical Information (OSTI.GOV)

Groves, Taylor Liles; Grant, Ryan; Gonzales, Aaron

Remote Direct Memory Access (RDMA) is expected to be an integral communication mechanism for future exascale systems enabling asynchronous data transfers, so that applications may fully utilize CPU resources while simultaneously sharing data amongst remote nodes. We examine Network-induced Memory Contention (NiMC) on Infiniband networks. We expose the interactions between RDMA, main-memory and cache, when applications and out-of-band services compete for memory resources. We then explore NiMCs resulting impact on application-level performance. For a range of hardware technologies and HPC workloads, we quantify NiMC and show that NiMCs impact grows with scale resulting in up to 3X performance degradation atmore » scales as small as 8K processes even in applications that previously have been shown to be performance resilient in the presence of noise. In addition, this work examines the problem of predicting NiMC's impact on applications by leveraging machine learning and easily accessible performance counters. This approach provides additional insights about the root cause of NiMC and facilitates dynamic selection of potential solutions. Finally, we evaluated three potential techniques to reduce NiMCs impact, namely hardware offloading, core reservation and network throttling.« less

Adaptive pattern recognition by mini-max neural networks as a part of an intelligent processor

NASA Technical Reports Server (NTRS)

Szu, Harold H.

1990-01-01

In this decade and progressing into 21st Century, NASA will have missions including Space Station and the Earth related Planet Sciences. To support these missions, a high degree of sophistication in machine automation and an increasing amount of data processing throughput rate are necessary. Meeting these challenges requires intelligent machines, designed to support the necessary automations in a remote space and hazardous environment. There are two approaches to designing these intelligent machines. One of these is the knowledge-based expert system approach, namely AI. The other is a non-rule approach based on parallel and distributed computing for adaptive fault-tolerances, namely Neural or Natural Intelligence (NI). The union of AI and NI is the solution to the problem stated above. The NI segment of this unit extracts features automatically by applying Cauchy simulated annealing to a mini-max cost energy function. The feature discovered by NI can then be passed to the AI system for future processing, and vice versa. This passing increases reliability, for AI can follow the NI formulated algorithm exactly, and can provide the context knowledge base as the constraints of neurocomputing. The mini-max cost function that solves the unknown feature can furthermore give us a top-down architectural design of neural networks by means of Taylor series expansion of the cost function. A typical mini-max cost function consists of the sample variance of each class in the numerator, and separation of the center of each class in the denominator. Thus, when the total cost energy is minimized, the conflicting goals of intraclass clustering and interclass segregation are achieved simultaneously.

3D Computer Models of T- x- y Diagrams, Forming the Fe-Ni-Co-FeS-NiS-CoS Subsystem

NASA Astrophysics Data System (ADS)

Lutsyk, V. I.; Vorob'eva, V. P.

2017-12-01

3D computer models of Fe-Ni-Co, Fe-Ni-FeS-NiS, Fe-Co-FeS-CoS, Ni-Co-NiS-CoS T- x- y diagrams have been designed. The geometric structure (35 surfaces, two-phase surface of the reaction type change, 17 phase regions) of the Fe-Ni-FeS-NiS T- x- y diagram is investigated in detail. The liquidus hypersurfaces prediction of the Fe-Ni-Co-FeS-NiS-CoS subsystem is represented.

Inference of time-delayed gene regulatory networks based on dynamic Bayesian network hybrid learning method

PubMed Central

Yu, Bin; Xu, Jia-Meng; Li, Shan; Chen, Cheng; Chen, Rui-Xin; Wang, Lei; Zhang, Yan; Wang, Ming-Hui

2017-01-01

Gene regulatory networks (GRNs) research reveals complex life phenomena from the perspective of gene interaction, which is an important research field in systems biology. Traditional Bayesian networks have a high computational complexity, and the network structure scoring model has a single feature. Information-based approaches cannot identify the direction of regulation. In order to make up for the shortcomings of the above methods, this paper presents a novel hybrid learning method (DBNCS) based on dynamic Bayesian network (DBN) to construct the multiple time-delayed GRNs for the first time, combining the comprehensive score (CS) with the DBN model. DBNCS algorithm first uses CMI2NI (conditional mutual inclusive information-based network inference) algorithm for network structure profiles learning, namely the construction of search space. Then the redundant regulations are removed by using the recursive optimization algorithm (RO), thereby reduce the false positive rate. Secondly, the network structure profiles are decomposed into a set of cliques without loss, which can significantly reduce the computational complexity. Finally, DBN model is used to identify the direction of gene regulation within the cliques and search for the optimal network structure. The performance of DBNCS algorithm is evaluated by the benchmark GRN datasets from DREAM challenge as well as the SOS DNA repair network in Escherichia coli, and compared with other state-of-the-art methods. The experimental results show the rationality of the algorithm design and the outstanding performance of the GRNs. PMID:29113310

Inference of time-delayed gene regulatory networks based on dynamic Bayesian network hybrid learning method.

PubMed

Yu, Bin; Xu, Jia-Meng; Li, Shan; Chen, Cheng; Chen, Rui-Xin; Wang, Lei; Zhang, Yan; Wang, Ming-Hui

2017-10-06

Gene regulatory networks (GRNs) research reveals complex life phenomena from the perspective of gene interaction, which is an important research field in systems biology. Traditional Bayesian networks have a high computational complexity, and the network structure scoring model has a single feature. Information-based approaches cannot identify the direction of regulation. In order to make up for the shortcomings of the above methods, this paper presents a novel hybrid learning method (DBNCS) based on dynamic Bayesian network (DBN) to construct the multiple time-delayed GRNs for the first time, combining the comprehensive score (CS) with the DBN model. DBNCS algorithm first uses CMI2NI (conditional mutual inclusive information-based network inference) algorithm for network structure profiles learning, namely the construction of search space. Then the redundant regulations are removed by using the recursive optimization algorithm (RO), thereby reduce the false positive rate. Secondly, the network structure profiles are decomposed into a set of cliques without loss, which can significantly reduce the computational complexity. Finally, DBN model is used to identify the direction of gene regulation within the cliques and search for the optimal network structure. The performance of DBNCS algorithm is evaluated by the benchmark GRN datasets from DREAM challenge as well as the SOS DNA repair network in Escherichia coli , and compared with other state-of-the-art methods. The experimental results show the rationality of the algorithm design and the outstanding performance of the GRNs.

Analysis of the structure of climate networks under El Niño and La Niña conditions

NASA Astrophysics Data System (ADS)

Graciosa, Juan Carlos; Pastor, Marissa

The El Niño-Southern Oscillation (ENSO) is the most important driver of natural climate variability and is characterized by anomalies in the sea surface temperatures (SST) over the tropical Pacific ocean. It has three phases: neutral, a warming phase or El Niño, and a cooling phase called La Niña. In this research, we modeled the climate under the three phases as a network and characterized its properties. We utilized the National Center for Environmental Prediction/National Center for Atmospheric Research (NCEP/NCAR) daily surface temperature reanalysis data from January 1950 to December 2016. A network associated to a month was created using the temperature spanning from the previous month to the succeeding month, for a total of three months worth of data for each network. Each site of the included data was a potential node in the network and the existence of links were determined by the strength of their relationship, which was based on mutual information. Interestingly, we found that climate networks exhibit small-world properties and these are found to be more prominent from October to April, coinciding with observations that El Niño occurrences peak from December to March. During these months, the temperature of a relatively large part of the Pacific ocean and its surrounding areas increase and the anomaly values become synchronized. This synchronization in the temperature anomalies forms links around the Pacific, increasing the clustering in the region and in effect, that of the entire network.

Crystalline Coordination Networks of Zero-Valent Metal Centers: Formation of a 3-Dimensional Ni(0) Framework with m-Terphenyl Diisocyanides.

PubMed

Agnew, Douglas W; DiMucci, Ida M; Arroyave, Alejandra; Gembicky, Milan; Moore, Curtis E; MacMillan, Samantha N; Rheingold, Arnold L; Lancaster, Kyle M; Figueroa, Joshua S

2017-12-06

A permanently porous, three-dimensional metal-organic material formed from zero-valent metal nodes is presented. Combination of ditopic m-terphenyl diisocyanide, [CNAr Mes2 ] 2 , and the d 10 Ni(0) precursor Ni(COD) 2 , produces a porous metal-organic material featuring tetrahedral [Ni(CNAr Mes2 ) 4 ] n structural sites. X-ray absorption spectroscopy provides firm evidence for the presence of Ni(0) centers, whereas gas-sorption and thermogravimetric analysis reveal the characteristics of a robust network with a microdomain N 2 -adsorption profile.

Crystalline Coordination Networks of Zero-Valent Metal Centers: Formation of a 3-Dimensional Ni(0) Framework with m-Terphenyl Diisocyanides

DOE PAGES

Agnew, Douglas W.; DiMucci, Ida M.; Arroyave, Alejandra; ...

2017-11-13

A permanently porous, three-dimensional metal–organic material formed from zero-valent metal nodes is presented. Combination of ditopic m-terphenyl diisocyanide, [CNAr Mes2] 2, and the d 10 Ni(0) precursor Ni(COD) 2, produces a porous metal–organic material featuring tetrahedral [Ni(CNAr Mes2) 4] n structural sites. X-ray absorption spectroscopy provides firm evidence for the presence of Ni(0) centers, whereas gas-sorption and thermogravimetric analysis reveal the characteristics of a robust network with a microdomain N 2-adsorption profile.

Microstructure and Properties of (TiB2 + NiTi)/Ti Composite Coating Fabricated by Laser Cladding

NASA Astrophysics Data System (ADS)

Lin, Yinghua; Lei, Yongping; Fu, Hanguang; Lin, Jian

2015-10-01

Agglomerated TiB2 particle and network-like structure-reinforced titanium matrix composite coatings were prepared by laser cladding of the Ni + TiB2 + Ti preplaced powders on Ti-6Al-4V alloy. The network-like structure mainly consisted of NiTi and Ni3Ti. Through the experiment, it was found that the size of agglomerated particle gradually decreased with the increase of Ti content, but the number of the network-like structure first increased and then disappeared. In-situ reaction competition mechanism and the formation of network-like structure were discussed. The average micro-hardness gradually decreased with the increase of Ti content, but the average fracture toughness gradually increased. Meanwhile, the wear resistance of the coatings is higher than that of the substrate, but the wear loss of the coatings is gradually increased with the increase of Ti content.

Interpretation of link fluctuations in climate networks during El Niño periods

NASA Astrophysics Data System (ADS)

Martin, E. A.; Paczuski, M.; Davidsen, J.

2013-05-01

Recent work has shown that the topologies of functional climate networks are sensitive to El Niño events. One important interpretation of the findings was that parts of the globe act in correlated relationships which become weaker, on average, during El Niño periods (this was shown using monthly averaged data where no time lag is required, and with daily averaged data where time lags were utilized). In contrast to this, we show that El Niño periods actually exhibit higher correlations than “Normal” climate conditions, while typically having lower correlations than La Niña periods. We also show that it is crucial to establish the sensitivity and the robustness of a given method used to extract functional climate networks —parameters such as time lags can significantly influence and even totally alter the outcome.

Phonon Dispersion in Amorphous Ni-Alloys

NASA Astrophysics Data System (ADS)

Vora, A. M.

2007-06-01

The well-known model potential is used to investigate the longitudinal and transverse phonon dispersion curves for six Ni-based binary amorphous alloys, viz. Ni31Dy69, Ni33Y67, Ni36Zr64, Ni50Zr50, Ni60 Nb40, and Ni81B19. The thermodynamic and elastic properties are also computed from the elastic limits of the phonon dispersion curves. The theoretical approach given by Hubbard-Beeby is used in the present study to compute the phonon dispersion curves. Five local field correction functions proposed by Hartree, Taylor, Ichimaru-Utsumi, Farid et al. and Sarkar et al. are employed to see the effect of exchange and correlation in the aforesaid properties.

Secure and Lightweight Cloud-Assisted Video Reporting Protocol over 5G-Enabled Vehicular Networks

PubMed Central

2017-01-01

In the vehicular networks, the real-time video reporting service is used to send the recorded videos in the vehicle to the cloud. However, when facilitating the real-time video reporting service in the vehicular networks, the usage of the fourth generation (4G) long term evolution (LTE) was proved to suffer from latency while the IEEE 802.11p standard does not offer sufficient scalability for a such congested environment. To overcome those drawbacks, the fifth-generation (5G)-enabled vehicular network is considered as a promising technology for empowering the real-time video reporting service. In this paper, we note that security and privacy related issues should also be carefully addressed to boost the early adoption of 5G-enabled vehicular networks. There exist a few research works for secure video reporting service in 5G-enabled vehicular networks. However, their usage is limited because of public key certificates and expensive pairing operations. Thus, we propose a secure and lightweight protocol for cloud-assisted video reporting service in 5G-enabled vehicular networks. Compared to the conventional public key certificates, the proposed protocol achieves entities’ authorization through anonymous credential. Also, by using lightweight security primitives instead of expensive bilinear pairing operations, the proposed protocol minimizes the computational overhead. From the evaluation results, we show that the proposed protocol takes the smaller computation and communication time for the cryptographic primitives than that of the well-known Eiza-Ni-Shi protocol. PMID:28946633

Secure and Lightweight Cloud-Assisted Video Reporting Protocol over 5G-Enabled Vehicular Networks.

PubMed

Nkenyereye, Lewis; Kwon, Joonho; Choi, Yoon-Ho

2017-09-23

In the vehicular networks, the real-time video reporting service is used to send the recorded videos in the vehicle to the cloud. However, when facilitating the real-time video reporting service in the vehicular networks, the usage of the fourth generation (4G) long term evolution (LTE) was proved to suffer from latency while the IEEE 802.11p standard does not offer sufficient scalability for a such congested environment. To overcome those drawbacks, the fifth-generation (5G)-enabled vehicular network is considered as a promising technology for empowering the real-time video reporting service. In this paper, we note that security and privacy related issues should also be carefully addressed to boost the early adoption of 5G-enabled vehicular networks. There exist a few research works for secure video reporting service in 5G-enabled vehicular networks. However, their usage is limited because of public key certificates and expensive pairing operations. Thus, we propose a secure and lightweight protocol for cloud-assisted video reporting service in 5G-enabled vehicular networks. Compared to the conventional public key certificates, the proposed protocol achieves entities' authorization through anonymous credential. Also, by using lightweight security primitives instead of expensive bilinear pairing operations, the proposed protocol minimizes the computational overhead. From the evaluation results, we show that the proposed protocol takes the smaller computation and communication time for the cryptographic primitives than that of the well-known Eiza-Ni-Shi protocol.

Mesoporous NiCo2O4 nano-needles supported by 3D interconnected carbon network on Ni foam for electrochemical energy storage

NASA Astrophysics Data System (ADS)

Lu, Congxiang; Liu, Wen-wen; Pan, Hui; Tay, Beng Kang; Wang, Xingli; Liang, Kun; Wei, Xuezhe

2018-05-01

In this work, a three dimensional (3D) interconnected carbon network consisting of ultrathin graphite (UG) and carbon nanotubes (CNTs) on Ni foam is fabricated and employed as a novel type of substrate for mesoporous NiCo2O4 nano-needles. The successfully synthesized NiCo2O4 nano-needles/CNTs/UG on Ni foam has many advantages including facile electrolyte access and direct conducting pathways towards current collectors, which enable it to be a promising electrode material in battery-like electrochemical energy storage. Encouragingly, a high capacity of 135.1 mAh/g at the current density of 1 A/g, superior rate performance and also stable cycling for 1200 cycles at the current density of 5 A/g have been demonstrated in this novel material.

Magnetic properties of a metal-organic porous network [Ni2(BODC)2(TED)

NASA Astrophysics Data System (ADS)

Yuen, Tan; Danilovic, D.; Li, Kunhao; Li, Jing

2008-04-01

A new material [Ni2(BODC)2(TED)], (BODC =4,4'-bicyclo[2.2.2]octane dicarboxylate and TED =triethylene-4,4'-diamine), which is a guest-free, porous metal-organic coordination network, has been successfully synthesized. The crystal structure of this compound is tetragonal with the space group P4/mmm. It is a three-dimensional network that can be deconstructed into rectangular gridlike layers along ab planes. These planes are formed by BODC and Zn2O4 paddle-wheel-like clusters, and the TED ligands from the axial directions of the paddle-wheels connect the layers into a three-dimesional structure. There are no guest molecules found in the pores. The shortest Ni-Ni distance within the paddle wheel is found to be 2.613Å. Magnetic susceptibility χ(T )=M(T)/H and isothermal magnetization M(H ) measurements have been measured on powder samples of this compound. The results of χ(T ) show that there is a rapid increase in the susceptibility below 20K due to a spontaneous ordering of the Ni2+ moments. The effective moment μeff of Ni2+ is about 2.20μB at room temperature. The M(H ) result at 1.8K shows a clear hysteresis with a coercivity of Hcoe≈1700G. The behavior of this compound is discussed in terms of Ni-Ni coupling within the Ni dimers and dimer chains.

DDN (Defense Data Network) New User Guide

DTIC Science & Technology

1987-11-01

0 -944604-00- 5 ,X UNIX is a registered trademark of AT&T Bell Laboratories...21 S 0 0 N S MR A 0w l.a. . ,d. s:’V * ,t*. P.. 0 64 INDEX Access Code 14, 24 Host computer 5 , 6 Acoustic coupler 18 Hostname 16 AMC 50 ARPANET...groups. U DTIC0 0 I NI ’u1ld 1A LJ ; .:r .: ,c d - J•,:: •’: ,, ,:.3 . I1..... .. < , • .. _’’ "LY"_."_,...! ( • ••: •,a•.. -•.¢."....

A self-assembled Ni(cyclam)-BTC network on ITO for an oxygen evolution catalyst in alkaline solution.

PubMed

Leem, Yun Jin; Cho, Keumnam; Oh, Kyung Hee; Han, Sung-Hwan; Nam, Ki Min; Chang, Jinho

2017-03-25

A self-assembled Ni(cyclam)-BTC film was formed on ITO in an acidic solution. Ni(cyclam)-BTC exhibited an enhanced electro-catalytic property for the oxygen evolution reaction (OER), which was strongly relevant to the Ni(iii)/Ni(iv) redox reaction activated by the potential dynamic process. A possible formation mechanism of Ni(cyclam)-BTC by self-assembly on ITO was also proposed.

Direct growth of 2D nickel hydroxide nanosheets intercalated with polyoxovanadate anions as a binder-free supercapacitor electrode.

PubMed

Gunjakar, Jayavant L; Inamdar, Akbar I; Hou, Bo; Cha, SeungNam; Pawar, S M; Abu Talha, A A; Chavan, Harish S; Kim, Jongmin; Cho, Sangeun; Lee, Seongwoo; Jo, Yongcheol; Kim, Hyungsang; Im, Hyunsik

2018-05-17

A mesoporous nanoplate network of two-dimensional (2D) layered nickel hydroxide Ni(OH)2 intercalated with polyoxovanadate anions (Ni(OH)2-POV) was built using a chemical solution deposition method. This approach will provide high flexibility for controlling the chemical composition and the pore structure of the resulting Ni(OH)2-POV nanohybrids. The layer-by-layer ordered growth of the Ni(OH)2-POV is demonstrated by powder X-ray diffraction and cross-sectional high-resolution transmission electron microscopy. The random growth of the intercalated Ni(OH)2-POV nanohybrids leads to the formation of an interconnected network morphology with a highly porous stacking structure whose porosity is controlled by changing the ratio of Ni(OH)2 and POV. The lateral size and thickness of the Ni(OH)2-POV nanoplates are ∼400 nm and from ∼5 nm to 7 nm, respectively. The obtained thin films are highly active electrochemical capacitor electrodes with a maximum specific capacity of 1440 F g-1 at a current density of 1 A g-1, and they withstand up to 2000 cycles with a capacity retention of 85%. The superior electrochemical performance of the Ni(OH)2-POV nanohybrids is attributed to the expanded mesoporous surface area and the intercalation of the POV anions. The experimental findings highlight the outstanding electrochemical functionality of the 2D Ni(OH)2-POV nanoplate network that will provide a facile route for the synthesis of low-dimensional hybrid nanomaterials for a highly active supercapacitor electrode.

Flexible, silver nanowire network nickel hydroxide core-shell electrodes for supercapacitors

NASA Astrophysics Data System (ADS)

Yuksel, Recep; Coskun, Sahin; Kalay, Yunus Eren; Unalan, Husnu Emrah

2016-10-01

We present a novel one-dimensional coaxial architecture composed of silver nanowire (Ag NW) network core and nickel hydroxide (Ni(OH)2) shell for the realization of coaxial nanocomposite electrode materials for supercapacitors. Ag NWs are formed conductive networks via spray coating onto polyethylene terephthalate (PET) substrates and Ni(OH)2 is gradually electrodeposited onto the Ag NW network to fabricate core-shell electrodes for supercapacitors. Synergy of highly conductive Ag NWs and high capacitive Ni(OH)2 facilitate ion and electron transport, enhance electrochemical properties and result in a specific capacitance of 1165.2 F g-1 at a current density of 3 A g-1. After 3000 cycles, fabricated nanocomposite electrodes show 93% capacity retention. The rational design explored in this study points out the potential of nanowire based coaxial energy storage devices.

NiO-Microflower Formed by Nanowire-weaving Nanosheets with Interconnected Ni-network Decoration as Supercapacitor Electrode

PubMed Central

Ci, Suqing; Wen, Zhenhai; Qian, Yuanyuan; Mao, Shun; Cui, Shumao; Chen, Junhong

2015-01-01

We propose a ‘weaving’ evolution mechanism, by systematically investigating the products obtained in controlled experiments, to demonstrate the formation of Ni-based ‘microflowers’ which consists of multiple characteristic dimensions, in which the three dimensional (3D) NiO ‘microflower’ is constructed by a two-dimensional (2D) nanosheet framework that is derived from weaving one-dimensional (1D) nanowires. We found such unique nanostructures are conducive for the generation of an electrically conductive Ni-network on the nanosheet surface after being exposed to a reducing atmosphere. Our study offers a promising strategy to address the intrinsic issue of poor electrical conductivity for NiO-based materials with significant enhancement of utilization of NiO active materials, leading to a remarkable improvement in the performance of the Ni-NiO microflower based supercapacitor. The optimized Ni-NiO microflower material showed a mass specific capacitance of 1,828 F g−1, and an energy density of 15.9 Wh kg−1 at a current density of 0.5 A g−1. This research not only contributes to understanding the formation mechanism of such ‘microflower’ structures but also offers a promising route to advance NiO based supercapacitor given their ease of synthesis, low cost, and long-term stability. PMID:26165386

"Nickel Nanoflowers" with Surface-Attached Fluoropolymer Networks by C,H Insertion for the Generation of Metallic Superhydrophobic Surfaces.

PubMed

Hönes, Roland; Rühe, Jürgen

2018-05-08

Metallic superhydrophobic surfaces (SHSs) combine the attractive properties of metals, such as ductility, hardness, and conductivity, with the favorable wetting properties of nanostructured surfaces. Moreover, they promise additional benefits with respect to corrosion protection. For the modification of the intrinsically polar and hydrophilic surfaces of metals, a new method has been developed to deposit a long-term stable, highly hydrophobic coating, using nanostructured Ni surfaces as an example. Such substrates were chosen because the deposition of a thin Ni layer is a common choice for enhancing corrosion resistance of other metals. As the hydrophobic coating, we propose a thin film of an extremely hydrophobic fluoropolymer network. To form this network, a thin layer of a fluoropolymer precursor is deposited on the Ni substrate which includes a comonomer that is capable of C,H insertion cross-linking (CHic). Upon UV irradiation or heating, the cross-linker units become activated and the thin glassy film of the precursor is transformed into a polymer network that coats the surface conformally and permanently, as shown by extensive extraction experiments. To achieve an even higher stability, the same precursor film can also be transformed into a chemically surface-attached network by depositing a self-assembled monolayer of an alkane phosphonic acid on the Ni before coating with the precursor. During cross-linking, by the same chemical process, the growing polymer network will simultaneously attach to the alkane phosphonic acid layer at the surface of the metal. This strategy has been used to turn fractal Ni "nanoflower" surfaces grown by anisotropic electroplating into SHSs. The wetting characteristics of the obtained nanostructured metallic surfaces are studied. Additionally, the corrosion protection effect and the significant mechanical durability are demonstrated.

13 CFR 107.1510 - How a Licensee computes Earmarked Profit (Loss).

Code of Federal Regulations, 2010 CFR

2010-01-01

... this section is 100 percent, use the following formula to compute your Earmarked Profit (Loss): EP = NI + IK + EME where: EP = Earmarked Profit (Loss) NI = Net Income (Loss), as reported on SBA Form 468...

13 CFR 107.1510 - How a Licensee computes Earmarked Profit (Loss).

Code of Federal Regulations, 2011 CFR

2011-01-01

... this section is 100 percent, use the following formula to compute your Earmarked Profit (Loss): EP = NI + IK + EME where: EP = Earmarked Profit (Loss) NI = Net Income (Loss), as reported on SBA Form 468...

Molecular dynamics study on the evolution of interfacial dislocation network and mechanical properties of Ni-based single crystal superalloys

NASA Astrophysics Data System (ADS)

Li, Nan-Lin; Wu, Wen-Ping; Nie, Kai

2018-05-01

The evolution of misfit dislocation network at γ /γ‧ phase interface and tensile mechanical properties of Ni-based single crystal superalloys at various temperatures and strain rates are studied by using molecular dynamics (MD) simulations. From the simulations, it is found that with the increase of loading, the dislocation network effectively inhibits dislocations emitted in the γ matrix cutting into the γ‧ phase and absorbs the matrix dislocations to strengthen itself which increases the stability of structure. Under the influence of the temperature, the initial mosaic structure of dislocation network gradually becomes irregular, and the initial misfit stress and the elastic modulus slowly decline as temperature increasing. On the other hand, with the increase of the strain rate, it almost has no effect on the elastic modulus and the way of evolution of dislocation network, but contributes to the increases of the yield stress and tensile strength. Moreover, tension-compression asymmetry of Ni-based single crystal superalloys is also presented based on MD simulations.

Controllability of multiplex, multi-time-scale networks

NASA Astrophysics Data System (ADS)

Pósfai, Márton; Gao, Jianxi; Cornelius, Sean P.; Barabási, Albert-László; D'Souza, Raissa M.

2016-09-01

The paradigm of layered networks is used to describe many real-world systems, from biological networks to social organizations and transportation systems. While recently there has been much progress in understanding the general properties of multilayer networks, our understanding of how to control such systems remains limited. One fundamental aspect that makes this endeavor challenging is that each layer can operate at a different time scale; thus, we cannot directly apply standard ideas from structural control theory of individual networks. Here we address the problem of controlling multilayer and multi-time-scale networks focusing on two-layer multiplex networks with one-to-one interlayer coupling. We investigate the practically relevant case when the control signal is applied to the nodes of one layer. We develop a theory based on disjoint path covers to determine the minimum number of inputs (Ni) necessary for full control. We show that if both layers operate on the same time scale, then the network structure of both layers equally affect controllability. In the presence of time-scale separation, controllability is enhanced if the controller interacts with the faster layer: Ni decreases as the time-scale difference increases up to a critical time-scale difference, above which Ni remains constant and is completely determined by the faster layer. We show that the critical time-scale difference is large if layer I is easy and layer II is hard to control in isolation. In contrast, control becomes increasingly difficult if the controller interacts with the layer operating on the slower time scale and increasing time-scale separation leads to increased Ni, again up to a critical value, above which Ni still depends on the structure of both layers. This critical value is largely determined by the longest path in the faster layer that does not involve cycles. By identifying the underlying mechanisms that connect time-scale difference and controllability for a simplified model, we provide crucial insight into disentangling how our ability to control real interacting complex systems is affected by a variety of sources of complexity.

Computational intelligence from AI to BI to NI

NASA Astrophysics Data System (ADS)

Werbos, Paul J.

2015-05-01

This paper gives highlights of the history of the neural network field, stressing the fundamental ideas which have been in play. Early neural network research was motivated mainly by the goals of artificial intelligence (AI) and of functional neuroscience (biological intelligence, BI), but the field almost died due to frustrations articulated in the famous book Perceptrons by Minsky and Papert. When I found a way to overcome the difficulties by 1974, the community mindset was very resistant to change; it was not until 1987/1988 that the field was reborn in a spectacular way, leading to the organized communities now in place. Even then, it took many more years to establish crossdisciplinary research in the types of mathematical neural networks needed to really understand the kind of intelligence we see in the brain, and to address the most demanding engineering applications. Only through a new (albeit short-lived) funding initiative, funding crossdisciplinary teams of systems engineers and neuroscientists, were we able to fund the critical empirical demonstrations which put our old basic principle of "deep learning" firmly on the map in computer science. Progress has rightly been inhibited at times by legitimate concerns about the "Terminator threat" and other possible abuses of technology. This year, at SPIE, in the quantum computing track, we outline the next stage ahead of us in breaking out of the box, again and again, and rising to fundamental challenges and opportunities still ahead of us.

The mechanical, optoelectronic and thermoelectric properties of NiYSn (Y = Zr and Hf) alloys

NASA Astrophysics Data System (ADS)

Hamioud, Farida; Mubarak, A. A.

2017-09-01

First-principle calculations are performed using DFT as implemented in Wien2k code to compute the mechanical, electronic, optical and thermoelectric properties of NiYSn (Y = Zr and Hf) alloys. The computed lattice constants, bulk modulus and cohesive energy of these alloys at 0 K and 0 GPa are performed. NiZrSn and NiHfSn are found to be anisotropic and elastically stable. Furthermore, both alloys are confirmed to be thermodynamically stable by the calculated values of the standard enthalpy of formation. The Young’s and shear moduli values show that NiZrSn seems to be stiffer than NiHfSn. The optical properties are performed using the dielectric function. Some beneficial optoelectronic applications are found as exposed in the optical spectra. Moreover, the alloys are classified as good insulators for solar heating. The thermoelectric properties as a function of temperature are computed utilizing BoltzTrap code. The major charge carriers are found to be electrons and the alloys are classified as p-type doping alloys.

Analyses of the Large Subunit Histidine-Rich Motif Expose an Alternative Proton Transfer Pathway in [NiFe] Hydrogenases

PubMed Central

Szőri-Dorogházi, Emma; Maróti, Gergely; Szőri, Milán; Nyilasi, Andrea; Rákhely, Gábor; Kovács, Kornél L.

2012-01-01

A highly conserved histidine-rich region with unknown function was recognized in the large subunit of [NiFe] hydrogenases. The HxHxxHxxHxH sequence occurs in most membrane-bound hydrogenases, but only two of these histidines are present in the cytoplasmic ones. Site-directed mutagenesis of the His-rich region of the T. roseopersicina membrane-attached Hyn hydrogenase disclosed that the enzyme activity was significantly affected only by the replacement of the His104 residue. Computational analysis of the hydrogen bond network in the large subunits indicated that the second histidine of this motif might be a component of a proton transfer pathway including Arg487, Asp103, His104 and Glu436. Substitutions of the conserved amino acids of the presumed transfer route impaired the activity of the Hyn hydrogenase. Western hybridization was applied to demonstrate that the cellular level of the mutant hydrogenases was similar to that of the wild type. Mostly based on theoretical modeling, few proton transfer pathways have already been suggested for [NiFe] hydrogenases. Our results propose an alternative route for proton transfer between the [NiFe] active center and the surface of the protein. A novel feature of this model is that this proton pathway is located on the opposite side of the large subunit relative to the position of the small subunit. This is the first study presenting a systematic analysis of an in silico predicted proton translocation pathway in [NiFe] hydrogenases by site-directed mutagenesis. PMID:22511957

Forecasting the magnitude and onset of El Niño based on climate network

NASA Astrophysics Data System (ADS)

Meng, Jun; Fan, Jingfang; Ashkenazy, Yosef; Bunde, Armin; Havlin, Shlomo

2018-04-01

El Niño is probably the most influential climate phenomenon on inter-annual time scales. It affects the global climate system and is associated with natural disasters; it has serious consequences in many aspects of human life. However, the forecasting of the onset and in particular the magnitude of El Niño are still not accurate enough, at least more than half a year ahead. Here, we introduce a new forecasting index based on climate network links representing the similarity of low frequency temporal temperature anomaly variations between different sites in the Niño 3.4 region. We find that significant upward trends in our index forecast the onset of El Niño approximately 1 year ahead, and the highest peak since the end of last El Niño in our index forecasts the magnitude of the following event. We study the forecasting capability of the proposed index on several datasets, including, ERA-Interim, NCEP Reanalysis I, PCMDI-AMIP 1.1.3 and ERSST.v5.

Facile synthesis of mesoporous NiO nanoflakes on graphene foam and its electrochemical properties for supercapacitor application

NASA Astrophysics Data System (ADS)

Lv, Jinlong; Wang, Zhuqing; Miura, Hideo

2018-01-01

Many NiO platelets were formed on Ni foam after hydrothermal process, while flower-like NiO with many small mesoporous nanoflakes was obtained on the surface of graphene foam. Electrochemical results showed that the NiO/graphene composites exhibited very high specific capacitance 1062 F g-1 at 1 A g-1 and excellent cycling stability (90.6% capacitance retention after 5000 cycles at 1 A g-1). The promising NiO/graphene composites exhibited higher supercapacitor performance than NiO platelets on Ni foam. The excellent supercapacitor performance of the former should be attributed to the 3D graphene conductive network and the mesoporous NiO nanoflakes which promoted efficient charge transport and electrolyte diffusion.

Bio-inspired Ni2+-polyphenol hydrophilic network to achieve unconventional high-flux nanofiltration membranes for environmental remediation.

PubMed

You, Fangjie; Xu, Yanchao; Yang, Xiaobin; Zhang, Yanqiu; Shao, Lu

2017-06-01

A novel Ni 2+ -polyphenol network was designed as an excellent bio-coating by a one-step strategy to obtain nanofiltration membranes, possessing unconventional high water flux up to 56.1 L m -2 h -1 bar -1 with rose bengal (RB) rejection above 95%. This study provides a facile approach to prepare highly-efficient nanofiltration membranes for wastewater remediation.

Metal–Metal Bonding in Uranium–Group 10 Complexes

PubMed Central

2016-01-01

Heterobimetallic complexes containing short uranium–group 10 metal bonds have been prepared from monometallic IUIV(OArP-κ2O,P)3 (2) {[ArPO]− = 2-tert-butyl-4-methyl-6-(diphenylphosphino)phenolate}. The U–M bond in IUIV(μ-OArP-1κ1O,2κ1P)3M0, M = Ni (3–Ni), Pd (3–Pd), and Pt (3–Pt), has been investigated by experimental and DFT computational methods. Comparisons of 3–Ni with two further U–Ni complexes XUIV(μ-OArP-1κ1O,2κ1P)3Ni0, X = Me3SiO (4) and F (5), was also possible via iodide substitution. All complexes were characterized by variable-temperature NMR spectroscopy, electrochemistry, and single crystal X-ray diffraction. The U–M bonds are significantly shorter than any other crystallographically characterized d–f-block bimetallic, even though the ligand flexes to allow a variable U–M separation. Excellent agreement is found between the experimental and computed structures for 3–Ni and 3–Pd. Natural population analysis and natural localized molecular orbital (NLMO) compositions indicate that U employs both 5f and 6d orbitals in covalent bonding to a significant extent. Quantum theory of atoms-in-molecules analysis reveals U–M bond critical point properties typical of metallic bonding and a larger delocalization index (bond order) for the less polar U–Ni bond than U–Pd. Electrochemical studies agree with the computational analyses and the X-ray structural data for the U–X adducts 3–Ni, 4, and 5. The data show a trend in uranium–metal bond strength that decreases from 3–Ni down to 3–Pt and suggest that exchanging the iodide for a fluoride strengthens the metal–metal bond. Despite short U–TM (transition metal) distances, four other computational approaches also suggest low U–TM bond orders, reflecting highly transition metal localized valence NLMOs. These are more so for 3–Pd than 3–Ni, consistent with slightly larger U–TM bond orders in the latter. Computational studies of the model systems (PH3)3MU(OH)3I (M = Ni, Pd) reveal longer and weaker unsupported U–TM bonds vs 3. PMID:26942560

Highly Adaptive Solid-Liquid Interfacing Triboelectric Nanogenerator for Harvesting Diverse Water Wave Energy.

PubMed

Zhao, Xue Jiao; Kuang, Shuang Yang; Wang, Zhong Lin; Zhu, Guang

2018-05-22

Harvesting water wave energy presents a significantly practical route to energy supply for self-powered wireless sensing networks. Here we report a networked integrated triboelectric nanogenerator (NI-TENG) as a highly adaptive means of harvesting energy from interfacing interactions with various types of water waves. Having an arrayed networking structure, the NI-TENG can accommodate diverse water wave motions and generate stable electric output regardless of how random the water wave is. Nanoscaled surface morphology consisting of dense nanowire arrays is the key for obtaining high electric output. A NI-TENG having an area of 100 × 70 mm 2 can produce a stable short-circuit current of 13.5 μA and corresponding electric power of 1.03 mW at a water wave height of 12 cm. This merit promises practical applications of the NI-TENG in real circumstances, where water waves are highly variable and unpredictable. After energy storage, the generated electric energy can drive wireless sensing by autonomously transmitting data at a period less than 1 min. This work proposes a viable solution for powering individual standalone nodes in a wireless sensor network. Potential applications include but are not limited to long-term environment monitoring, marine surveillance, and off-shore navigation.

Metal-ligand synergistic effects in the complex Ni(η(2)-TEMPO)2: synthesis, structures, and reactivity.

PubMed

Isrow, Derek; DeYonker, Nathan J; Koppaka, Anjaneyulu; Pellechia, Perry J; Webster, Charles Edwin; Captain, Burjor

2013-12-16

In the current investigation, reactions of the "bow-tie" Ni(η(2)-TEMPO)2 complex with an assortment of donor ligands have been characterized experimentally and computationally. While the Ni(η(2)-TEMPO)2 complex has trans-disposed TEMPO ligands, proton transfer from the C-H bond of alkyne substrates (phenylacetylene, acetylene, trimethylsilyl acetylene, and 1,4-diethynylbenzene) produce cis-disposed ligands of the form Ni(η(2)-TEMPO)(κ(1)-TEMPOH)(κ(1)-R). In the case of 1,4-diethynylbenzene, a two-stage reaction occurs. The initial product Ni(η(2)-TEMPO)(κ(1)-TEMPOH)[κ(1)-CC(C6H4)CCH] is formed first but can react further with another equivalent of Ni(η(2)-TEMPO)2 to form the bridged complex Ni(η(2)-TEMPO)(κ(1)-TEMPOH)[κ(1)-κ(1)-CC(C6H4)CC]Ni(η(2)-TEMPO)(κ(1)-TEMPOH). The corresponding reaction with acetylene, which could conceivably also yield a bridging complex, does not occur. Via density functional theory (DFT), addition mechanisms are proposed in order to rationalize thermodynamic and kinetic selectivity. Computations have also been used to probe the relative thermodynamic stabilities of the cis and trans addition products and are in accord with experimental results. Based upon the computational results and the geometry of the experimentally observed product, a trans-cis isomerization must occur.

Fabry-Perot magnonic ballistic coherent transport across ultrathin ferromagnetic lamellar bcc Ni nanostructures between Fe leads

NASA Astrophysics Data System (ADS)

Khater, A.; Saim, L.; Tigrine, R.; Ghader, D.

2018-06-01

We propose thermodynamically stable systems of ultrathin lamellar bcc Ni nanostructures between bcc Fe leads, sbnd Fe[Ni(n)]Fesbnd , based on the available literature for bcc Ni overlayers on Fe(001) surfaces, and establish the necessary criteria for their structural and ferromagnetic order, for thicknesses n ≤ 6 bcc Ni monatomic layers. The system is globally ferromagnetic. A theoretical model is presented to investigate and understand the ballistic coherent scattering of Fe spin-waves, incident from the leads, at the ferromagnetic bcc Ni nanostructure. The Nisbnd Ni and Nisbnd Fe exchange are computed using the Ising effective field theory (EFT), and the magnetic ground state of the system is constructed in the Heisenberg representation. We compute the spin-wave eigenmodes localized on the bcc Ni nanostructure, using the phase field matching theory (PFMT), illustrating the effects of symmetry breaking on the confinement of localized spin excitations. The reflection and transmission scattering properties of spin-waves incident from the Fe leads, across the embedded Ni nanostructures are investigated within the framework of the same PFMT methodology. A highly refined Fabry-Perot magnonic ballistic coherent transmission spectra is observed for these sbnd Fe[Ni(n)]Fesbnd systems.

A matrix of heterobimetallic complexes for interrogation of hydrogen evolution reaction electrocatalysts† †Electronic supplementary information (ESI) available: Experimental, spectroscopic, additional electrochemical and computational details, X-ray crystallographic data (CIF) from the structure of the complexes [Ni–Fe]0, [Ni2–Fe2]2+, [Ni2–Fe]+, and computational coordinates are available. CCDC crystallographic data for the complexes [Ni–Fe]0, [Ni2–Fe2]2+ and [Ni2–Fe]+ were deposited in the Cambridge Crystallographic Data Centre. CCDC [Ni–Fe]0 (CCDC 1045461), [Ni2–Fe2]2+ (CCDC 1045460) and [Ni2–Fe]+ (CCDC 1565539). For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c7sc03378h

PubMed Central

Ghosh, Pokhraj; Ding, Shengda; Chupik, Rachel B.; Quiroz, Manuel; Hsieh, Chung-Hung; Bhuvanesh, Nattami; Hall, Michael B.

2017-01-01

Experimental and computational studies address key questions in a structure–function analysis of bioinspired electrocatalysts for the HER. Combinations of NiN2S2 or [(NO)Fe]N2S2 as donors to (η5-C5H5)Fe(CO)+ or [Fe(NO)2]+/0 generate a series of four bimetallics, gradually “softened” by increasing nitrosylation, from 0 to 3, by the non-innocent NO ligands. The nitrosylated NiFe complexes are isolated and structurally characterized in two redox levels, demonstrating required features of electrocatalysis. Computational modeling of experimental structures and likely transient intermediates that connect the electrochemical events find roles for electron delocalization by NO, as well as Fe–S bond dissociation that produce a terminal thiolate as pendant base well positioned to facilitate proton uptake and transfer. Dihydrogen formation is via proton/hydride coupling by internal S–H+···–H–Fe units of the “harder” bimetallic arrangements with more localized electron density, while softer units convert H–···H–via reductive elimination from two Fe–H deriving from the highly delocalized, doubly reduced [Fe2(NO)3]– derivative. Computational studies also account for the inactivity of a Ni2Fe complex resulting from entanglement of added H+ in a pinched –Sδ–···H+···δ–S– arrangement. PMID:29619175

Artificially modified magnetic anisotropy in interconnected nanowire networks.

PubMed

Araujo, Elsie; Encinas, Armando; Velázquez-Galván, Yenni; Martínez-Huerta, Juan Manuel; Hamoir, Gaël; Ferain, Etienne; Piraux, Luc

2015-01-28

Interconnected or crossed magnetic nanowire networks have been fabricated by electrodeposition into a polycarbonate template with crossed cylindrical nanopores oriented ±30° with respect to the surface normal. Tailor-made nanoporous polymer membranes have been designed by performing a double energetic heavy ion irradiation with fixed incidence angles. The Ni and Ni/NiFe nanowire networks have been characterized by magnetometry as well as ferromagnetic resonance and compared with parallel nanowire arrays of the same diameter and density. The most interesting feature of these nanostructured materials is a significant reduction of the magnetic anisotropy when the external field is applied perpendicular and parallel to the plane of the sample. This effect is attributed to the relative orientation of the nanowire axes with the applied field. Moreover, the microwave transmission spectra of these nanowire networks display an asymmetric linewidth broadening, which may be interesting for the development of low-pass filters. Nanoporous templates made of well-defined nanochannel network constitute an interesting approach to fabricate materials with controlled anisotropy and microwave absorption properties that can be easily modified by adjusting the relative orientation of the nanochannels, pore sizes and material composition along the length of the nanowire.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Agnew, Douglas W.; DiMucci, Ida M.; Arroyave, Alejandra

A permanently porous, three-dimensional metal–organic material formed from zero-valent metal nodes is presented. Combination of ditopic m-terphenyl diisocyanide, [CNAr Mes2] 2, and the d 10 Ni(0) precursor Ni(COD) 2, produces a porous metal–organic material featuring tetrahedral [Ni(CNAr Mes2) 4] n structural sites. X-ray absorption spectroscopy provides firm evidence for the presence of Ni(0) centers, whereas gas-sorption and thermogravimetric analysis reveal the characteristics of a robust network with a microdomain N 2-adsorption profile.

Nickel-based xerogel catalysts: Synthesis via fast sol-gel method and application in catalytic hydrogenation of p-nitrophenol to p-aminophenol

NASA Astrophysics Data System (ADS)

Feng, Jin; Wang, Qiang; Fan, Dongliang; Ma, Lirong; Jiang, Deli; Xie, Jimin; Zhu, Jianjun

2016-09-01

In order to investigate the roles of three-dimensional network structure and calcium on Ni catalysts, the Ni, Ni-Al2O3, Ni-Ca-Al2O3 xerogel catalysts were successfully synthesized via the fast sol-gel process and chemical reduction method. The crystal structure of three different catalysts was observed with X-ray powder diffraction (XRD). Transmission electron microscopy (TEM), scanning electron microscopy (SEM) and nitrogen adsorption-desorption were employed to investigate the role of network structure of xerogel catalysts and the size distribution of Ni nanoparticles. The catalyst composition was determined by inductively coupled plasma-optical emission spectrometry (ICP-OES) measurement and energy-dispersive X-ray spectroscopy (EDS). Temperature-programmed reduction (TPR) experiments were carried out to investigate the reducibility of nickel species and the interaction between nickel species and alumina. The catalytic hydrogenation of p-nitrophenol to p-aminophenol was investigated over the prepared nickel-based xerogel catalysts. The conversion of p-nitrophenol was monitored by UV spectrophotometry and high performance liquid chromatography (HPLC). The results show that the catalysts are highly selective for the conversion of p-nitrophenol to p-aminophenol and the order of catalytic activities of the catalysts is Ni < Ni-Al2O3 < Ni-Ca-Al2O3. The catalysts were recycled and were used to evaluate the reutilization.

Spectroscopic and computational studies of a trans-mu-1,2-disulfido-bridged dinickel species, [{(tmc)Ni}(2)(S(2))](OTf)(2): comparison of end-on disulfido and peroxo bonding in (Ni(II))(2) and (Cu(II))(2) species.

PubMed

Van Heuvelen, Katherine M; Kieber-Emmons, Matthew T; Riordan, Charles G; Brunold, Thomas C

2010-04-05

A powerful means of enhancing our understanding of the structures and functions of enzymes that contain nickel-sulfur bonds, such as Ni superoxide dismutase, acetyl-coenzyme A synthase/carbon monoxide dehydrogenase, [NiFe] hydrogenase, and methyl-CoM reductase, involves the investigation of model compounds with similar structural and/or electronic properties. In this study, we have characterized a trans-mu-1,2-disulfido-bridged dinickel(II) species, [{(tmc)Ni}(2)(S(2))](2+) (1, tmc = 1,4,8,11-tetramethyl-1,4,8,11-tetraazacyclotetradecane) by using electronic absorption, magnetic circular dichroism (MCD), and resonance Raman (rR) spectroscopic techniques, as well as density functional theory (DFT) and time-dependent DFT computational methods. Our computational results, validated on the basis of the experimental MCD data and previously reported (1)H NMR spectra, reveal that 1 is best described as containing two antiferromagnetically coupled high-spin Ni(II) centers. A normal coordinate analysis of the rR vibrational data was performed to quantify the core bond strengths, yielding force constants of k(Ni-S) = 2.69 mdyn/A and k(S-S) = 2.40 mdyn/A. These values provide a useful basis for a comparison of metal-S/O bonding in 1 and related Ni(2)(O(2)), Cu(2)(O(2)), and Cu(2)(S(2)) dimers. In both the disulfido and the peroxo species, the lower effective nuclear charge of Ni(II) as compared to Cu(II) results in a decreased covalency, and thus relatively weaker metal-S/O bonding interactions in the Ni(2) dimers than in the Cu(2) complexes.

A deep learning approach for fetal QRS complex detection.

PubMed

Zhong, Wei; Liao, Lijuan; Guo, Xuemei; Wang, Guoli

2018-04-20

Non-invasive foetal electrocardiography (NI-FECG) has the potential to provide more additional clinical information for detecting and diagnosing fetal diseases. We propose and demonstrate a deep learning approach for fetal QRS complex detection from raw NI-FECG signals by using a convolutional neural network (CNN) model. The main objective is to investigate whether reliable fetal QRS complex detection performance can still be obtained from features of single-channel NI-FECG signals, without canceling maternal ECG (MECG) signals. A deep learning method is proposed for recognizing fetal QRS complexes. Firstly, we collect data from set-a of the PhysioNet/computing in Cardiology Challenge database. The sample entropy method is used for signal quality assessment. Part of the bad quality signals is excluded in the further analysis. Secondly, in the proposed method, the features of raw NI-FECG signals are normalized before they are fed to a CNN classifier to perform fetal QRS complex detection. We use precision, recall, F-measure and accuracy as the evaluation metrics to assess the performance of fetal QRS complex detection. The proposed deep learning method can achieve relatively high precision (75.33%), recall (80.54%), and F-measure scores (77.85%) compared with three other well-known pattern classification methods, namely KNN, naive Bayes and SVM. the proposed deep learning method can attain reliable fetal QRS complex detection performance from the raw NI-FECG signals without canceling MECG signals. In addition, the influence of different activation functions and signal quality assessment on classification performance are evaluated, and results show that Relu outperforms the Sigmoid and Tanh on this particular task, and better classification performance is obtained with the signal quality assessment step in this study.

Surface Segregation in Ternary Alloys

NASA Technical Reports Server (NTRS)

Good, Brian; Bozzolo, Guillermo H.; Abel, Phillip B.

2000-01-01

Surface segregation profiles of binary (Cu-Ni, Au-Ni, Cu-Au) and ternary (Cu-Au-Ni) alloys are determined via Monte Carlo-Metropolis computer simulations using the BFS method for alloys for the calculation of the energetics. The behavior of Cu or Au in Ni is contrasted with their behavior when both are present. The interaction between Cu and Au and its effect on the segregation profiles for Cu-Au-Ni alloys is discussed.

Oxidized Ni/Au Transparent Electrode in Efficient CH3 NH3 PbI3 Perovskite/Fullerene Planar Heterojunction Hybrid Solar Cells.

PubMed

Lai, Wei-Chih; Lin, Kun-Wei; Wang, Yuan-Ting; Chiang, Tsung-Yu; Chen, Peter; Guo, Tzung-Fang

2016-05-01

The successful application of a Ni/Au transparent electrode for fabricating efficient perovskite-based solar cells is demonstrated. Through interdiffusion of the Ni/Au bilayer, Au forms an interconnected metallic network structure as the transparent electrode. Ni diffuses to the bilayer surface and oxidizes into NiOx becoming an appropriate electrode interlayer. These ITO- and PSS-free devices have potential applications in the design of future cost-effective, low-weight, and stable solar cells. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Observing Natural Hazards: Tsunami, Hurricane, and El Niño Observations from the NDBC Ocean Observing System of Systems

NASA Astrophysics Data System (ADS)

O'Neil, K.; Bouchard, R.; Burnett, W. H.; Aldrich, C.

2009-12-01

The National Oceanic and Atmospheric Administration’s (NOAA) National Data Buoy Center (NDBC) operates and maintains the NDBC Ocean Observing Systems of Systems (NOOSS), comprised of 3 networks that provide critical information before and during and after extreme hazards events, such as tsunamis, hurricanes, and El Niños. While each system has its own mission, they have in common the requirement to remain on station in remote areas of the ocean to provide reliable and accurate observations. After the 2004 Sumatran Tsunami, NOAA expanded its network of tsunameters from six in the Pacific Ocean to a vast network of 39 stations providing information to Tsunami Warning Centers to enable faster and more accurate tsunami warnings for coastal communities in the Pacific, Atlantic, Caribbean and the Gulf of Mexico. The tsunameter measurements are used to detect the amplitude and period of the tsunamis, and the data can be assimilated into models for the prediction and impact of the tsunamis to coastal communities. The network has been used for the detection of tsunamis generated by earthquakes, including the 2006 and 2007 Kuril Islands, 2007 Peru, and Solomon Islands, and most recently for the 2009 Dusky Sound, New Zealand earthquake. In August 2009, the NOAA adjusted its 2009 Atlantic Hurricane Seasonal Outlooks from above normal to near or below normal activity, primarily due to a strengthening El Niño. A key component in the detection of that El Niño was the Tropical Atmosphere Ocean Array (TAO) operated by NDBC. TAO provides real-time data for improved detection, understanding, and prediction of El Niño and La Niña. The 55-buoy TAO array spans the central and eastern equatorial Pacific providing real-time and post-deployment recovery data to support climate analysis and forecasts. Although, in this case, the El Niño benefits the tropical Atlantic, the alternate manifestation, La Niña typically enhances hurricane activity in the Atlantic. The various phases of the El Niño-Southern Oscillation resulting in extreme hazards, such as floods and landslides, droughts and wildfires, fish kills and biological impacts. For almost 40 years, NDBC has operated and maintained a network of buoys and coastal automated stations for meteorological and oceanographic observations that support real-time weather analysis, forecasting, and warnings. The US National Hurricane Center (NHC) uses the observations from the buoys to detect the position and intensity of tropical cyclones and the extent of their extreme winds and sea. Since 2006, NHC has cited over 100 instances of using buoy data in its Forecast Discussions or Public Advisories. Data are also used in reconstructing and analyzing the extent of devastation from land-falling hurricanes. The unprecedented devastation caused by the rising waters of 2005’s Hurricane Katrina was attributed to the waves generated and reported by the NDBC buoys in the Gulf of Mexico superimposed upon the storm surge at landfall. The three constituent systems of the NOOSS comprise a network of more than 250 observing stations providing real-time and archived data for forecasters, scientists, and disaster management officials.

Comparative study of the dissociation energies of Ni2 and Ni2(+)

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Partridge, Harry; Langhoff, Stephen R.

1992-01-01

Computations at the internally contracted averaged coupled-pair-functional level of theory yield a dissociation energy (Do) for Ni2(+) that is 0.17 eV larger than that of Ni2. This finding is consistent with the collision-induced dissociation experiments of Lian, Su, and Armentrout, but rules out the results from the resonant two-photon dissociation experiments of Lessen and Brucat, which predict that the Do value of Ni2(+) is about 1 eV larger than that of Ni2.

Thermal Coefficient of Linear Expansion Modified by Dendritic Segregation in Nickel-Iron Alloys

NASA Astrophysics Data System (ADS)

Ogorodnikova, O. M.; Maksimova, E. V.

2018-05-01

The paper presents investigations of thermal properties of Fe-Ni and Fe-Ni-Co casting alloys affected by the heterogeneous distribution of their chemical elements. It is shown that nickel dendritic segregation has a negative effect on properties of studied invars. A mathematical model is proposed to explore the influence of nickel dendritic segregation on the thermal coefficient of linear expansion (TCLE) of the alloy. A computer simulation of TCLE of Fe-Ni-Co superinvars is performed with regard to a heterogeneous distribution of their chemical elements over the whole volume. The ProLigSol computer software application is developed for processing the data array and results of computer simulation.

Doping effect on the structural properties of Cu1-x(Ni, Zn, Al and Fe)xO samples (0

NASA Astrophysics Data System (ADS)

Amaral, J. B.; Araujo, R. M.; Pedra, P. P.; Meneses, C. T.; Duque, J. G. S.; dos S. Rezende, M. V.

2016-09-01

In this work, the effect of insertion of transition metal, TM (=Ni, Zn, Al and Fe), ions in Cu1-xTMxO samples (0

Regression model, artificial neural network, and cost estimation for biosorption of Ni(II)-ions from aqueous solutions by Potamogeton pectinatus.

PubMed

Fawzy, Manal; Nasr, Mahmoud; Adel, Samar; Helmi, Shacker

2018-03-21

This study investigated the application of Potamogeton pectinatus for Ni(II)-ions biosorption from aqueous solutions. FTIR spectra showed that the functional groups of -OH, C-H, -C = O, and -COO- could form an organometallic complex with Ni(II)-ions on the biomaterial surface. SEM/EDX analysis indicated that the voids on the biosorbent surface were blocked due to Ni(II)-ions uptake via an ion exchange mechanism. For Ni(II)-ions of 50 mg/L, the adsorption efficiency recorded 63.4% at pH: 5, biosorbent dosage: 10 g/L, and particle-diameter: 0.125-0.25 mm within 180 minutes. A quadratic model depicted that the plot of removal efficiency against pH or contact time caused quadratic-linear concave up curves, whereas the curve of initial Ni(II)-ions was quadratic-linear convex down. Artificial neural network with a structure of 5 - 6 - 1 was able to predict the adsorption efficiency (R 2 : 0.967). The relative importance of inputs was: initial Ni(II)-ions > pH > contact time > biosorbent dosage > particle-size. Freundlich isotherm described well the adsorption mechanism (R 2 : 0.974), which indicated a multilayer adsorption onto energetically heterogeneous surfaces. The net cost of using P. pectinatus for the removal of Ni(II)-ions (4.25 ± 1.26 mg/L) from real industrial effluents within 30 minutes was 3.4 $USD/m 3 .

Programmability of nanowire networks

NASA Astrophysics Data System (ADS)

Bellew, A. T.; Bell, A. P.; McCarthy, E. K.; Fairfield, J. A.; Boland, J. J.

2014-07-01

Electrical connectivity in networks of nanoscale junctions must be better understood if nanowire devices are to be scaled up from single wires to functional material systems. We show that the natural connectivity behaviour found in random nanowire networks presents a new paradigm for creating multi-functional, programmable materials. In devices made from networks of Ni/NiO core-shell nanowires at different length scales, we discover the emergence of distinct behavioural regimes when networks are electrically stressed. We show that a small network, with few nanowire-nanowire junctions, acts as a unipolar resistive switch, demonstrating very high ON/OFF current ratios (>105). However, large networks of nanowires distribute an applied bias across a large number of junctions, and thus respond not by switching but instead by evolving connectivity. We demonstrate that these emergent properties lead to fault-tolerant materials whose resistance may be tuned, and which are capable of adaptively reconfiguring under stress. By combining these two behavioural regimes, we demonstrate that the same nanowire network may be programmed to act both as a metallic interconnect, and a resistive switch device with high ON/OFF ratio. These results enable the fabrication of programmable, multi-functional materials from random nanowire networks.Electrical connectivity in networks of nanoscale junctions must be better understood if nanowire devices are to be scaled up from single wires to functional material systems. We show that the natural connectivity behaviour found in random nanowire networks presents a new paradigm for creating multi-functional, programmable materials. In devices made from networks of Ni/NiO core-shell nanowires at different length scales, we discover the emergence of distinct behavioural regimes when networks are electrically stressed. We show that a small network, with few nanowire-nanowire junctions, acts as a unipolar resistive switch, demonstrating very high ON/OFF current ratios (>105). However, large networks of nanowires distribute an applied bias across a large number of junctions, and thus respond not by switching but instead by evolving connectivity. We demonstrate that these emergent properties lead to fault-tolerant materials whose resistance may be tuned, and which are capable of adaptively reconfiguring under stress. By combining these two behavioural regimes, we demonstrate that the same nanowire network may be programmed to act both as a metallic interconnect, and a resistive switch device with high ON/OFF ratio. These results enable the fabrication of programmable, multi-functional materials from random nanowire networks. Electronic supplementary information (ESI) available: Nanowire statistics (length, diameter statistics, and oxide thickness) are provided. Forming curves for single junctions and networks. Passive voltage contrast image demonstrating selectivity of conductive pathways in 100 μm network. See DOI: 10.1039/c4nr02338b

Characterization of NiFe oxyhydroxide electrocatalysts by integrated electronic structure calculations and spectroelectrochemistry

DOE Office of Scientific and Technical Information (OSTI.GOV)

Goldsmith, Zachary K.; Harshan, Aparna K.; Gerken, James B.

2017-03-06

NiFe oxyhydroxide materials are highly active electrocatalysts for the oxygen evolution reaction (OER), an important process for carbon-neutral energy storage. Recent spectroscopic and computational studies increasingly support iron as the site of catalytic activity but differ with respect to the relevant iron redox state. A combination of hybrid periodic density functional theory calculations and spectroelectrochemical experiments elucidate the electronic structure and redox thermodynamics of Ni-only and mixed NiFe oxyhydroxide thin-film electrocatalysts. The UV/visible light absorbance of the Ni-only catalyst depends on the applied potential as metal ions in the film are oxidized before the onset of OER activity. In contrast,more » absorbance changes are negligible in a 25% Fe-doped catalyst up to the onset of OER activity. First-principles calculations of proton-coupled redox potentials and magnetizations reveal that the Ni-only system features oxidation of Ni2+ to Ni3+, followed by oxidation to a mixed Ni3+/4+ state at a potential coincident with the onset of OER activity. Calculations on the 25% Fedoped system show the catalyst is redox inert before the onset of catalysis, which coincides with the formation of Fe4+ and mixed Ni oxidation states. The calculations indicate that introduction of Fe dopants changes the character of the conduction band minimum from Ni-oxide in the Ni-only to predominantly Fe-oxide in the NiFe electrocatalyst. These findings provide a unified experimental and theoretical description of the electrochemical and optical properties of Ni and NiFe oxyhydroxide electrocatalysts and serve as an important benchmark for computational characterization of mixedmetal oxidation states in heterogeneous catalysts.« less

Characterization of NiFe oxyhydroxide electrocatalysts by integrated electronic structure calculations and spectroelectrochemistry.

PubMed

Goldsmith, Zachary K; Harshan, Aparna K; Gerken, James B; Vörös, Márton; Galli, Giulia; Stahl, Shannon S; Hammes-Schiffer, Sharon

2017-03-21

NiFe oxyhydroxide materials are highly active electrocatalysts for the oxygen evolution reaction (OER), an important process for carbon-neutral energy storage. Recent spectroscopic and computational studies increasingly support iron as the site of catalytic activity but differ with respect to the relevant iron redox state. A combination of hybrid periodic density functional theory calculations and spectroelectrochemical experiments elucidate the electronic structure and redox thermodynamics of Ni-only and mixed NiFe oxyhydroxide thin-film electrocatalysts. The UV/visible light absorbance of the Ni-only catalyst depends on the applied potential as metal ions in the film are oxidized before the onset of OER activity. In contrast, absorbance changes are negligible in a 25% Fe-doped catalyst up to the onset of OER activity. First-principles calculations of proton-coupled redox potentials and magnetizations reveal that the Ni-only system features oxidation of Ni 2+ to Ni 3+ , followed by oxidation to a mixed Ni 3+/4+ state at a potential coincident with the onset of OER activity. Calculations on the 25% Fe-doped system show the catalyst is redox inert before the onset of catalysis, which coincides with the formation of Fe 4+ and mixed Ni oxidation states. The calculations indicate that introduction of Fe dopants changes the character of the conduction band minimum from Ni-oxide in the Ni-only to predominantly Fe-oxide in the NiFe electrocatalyst. These findings provide a unified experimental and theoretical description of the electrochemical and optical properties of Ni and NiFe oxyhydroxide electrocatalysts and serve as an important benchmark for computational characterization of mixed-metal oxidation states in heterogeneous catalysts.

Characterization of NiFe oxyhydroxide electrocatalysts by integrated electronic structure calculations and spectroelectrochemistry

PubMed Central

Goldsmith, Zachary K.; Harshan, Aparna K.; Gerken, James B.; Galli, Giulia; Stahl, Shannon S.

2017-01-01

NiFe oxyhydroxide materials are highly active electrocatalysts for the oxygen evolution reaction (OER), an important process for carbon-neutral energy storage. Recent spectroscopic and computational studies increasingly support iron as the site of catalytic activity but differ with respect to the relevant iron redox state. A combination of hybrid periodic density functional theory calculations and spectroelectrochemical experiments elucidate the electronic structure and redox thermodynamics of Ni-only and mixed NiFe oxyhydroxide thin-film electrocatalysts. The UV/visible light absorbance of the Ni-only catalyst depends on the applied potential as metal ions in the film are oxidized before the onset of OER activity. In contrast, absorbance changes are negligible in a 25% Fe-doped catalyst up to the onset of OER activity. First-principles calculations of proton-coupled redox potentials and magnetizations reveal that the Ni-only system features oxidation of Ni2+ to Ni3+, followed by oxidation to a mixed Ni3+/4+ state at a potential coincident with the onset of OER activity. Calculations on the 25% Fe-doped system show the catalyst is redox inert before the onset of catalysis, which coincides with the formation of Fe4+ and mixed Ni oxidation states. The calculations indicate that introduction of Fe dopants changes the character of the conduction band minimum from Ni-oxide in the Ni-only to predominantly Fe-oxide in the NiFe electrocatalyst. These findings provide a unified experimental and theoretical description of the electrochemical and optical properties of Ni and NiFe oxyhydroxide electrocatalysts and serve as an important benchmark for computational characterization of mixed-metal oxidation states in heterogeneous catalysts. PMID:28265083

Heteromorphic NiCo2S4/Ni3S2/Ni Foam as a Self-Standing Electrode for Hydrogen Evolution Reaction in Alkaline Solution.

PubMed

Liu, Hui; Ma, Xiao; Rao, Yuan; Liu, Yang; Liu, Jialiang; Wang, Luyang; Wu, Mingbo

2018-04-04

Considerable works have been devoted on developing high-efficiency nonplatinum electrocatalysts for hydrogen evolution reaction (HER). Herein, 3D heteromorphic NiCo 2 S 4 /Ni 3 S 2 nanosheets network has been constructed on Ni foam (denoted as NiCo 2 S 4 /Ni 3 S 2 /NF) serving as a self-standing electrocatalyst through directly thermal sulfurization of a single-source NiCo-layered double hydroxide precursor. The resultant NiCo 2 S 4 /Ni 3 S 2 /NF electrode exhibits outstanding electrocatalytic HER performance with an extremely low onset overpotential of 15 mV and long-term durability in alkaline solution. Such enhanced HER performance can be credited to (1) the massive exposed active sites provided by mixed transition metal chalcogenides (NiCo 2 S 4 and Ni 3 S 2 ), (2) the strong interfacial interaction at NiCo 2 S 4 /Ni 3 S 2 heterojunction interfaces with the strengthened H binding, and (3) the porous highly conductive Ni foam substrate with accelerated electron transfer. This work opens up a new direction to fabricate effective and non-noble-metal electrodes for water splitting and hydrogen generation.

One dimensional motion of interstitial clusters and void growth in Ni and Ni alloys

NASA Astrophysics Data System (ADS)

Yoshiie, T.; Ishizaki, T.; Xu, Q.; Satoh, Y.; Kiritani, M.

2002-12-01

One dimensional (1-D) motion of interstitial clusters is important for the microstructural evolution in metals. In this paper, the effect of 2 at.% alloying with elements Si (volume size factor to Ni: -5.81%), Cu (7.18%), Ge (14.76%) and Sn (74.08%) in Ni on 1-D motion of interstitial clusters and void growth was studied. In neutron irradiated pure Ni, Ni-Cu and Ni-Ge, well developed dislocation networks and voids in the matrix, and no defects near grain boundaries were observed at 573 K to a dose of 0.4 dpa by transmission electron microscopy. No voids were formed and only interstitial type dislocation loops were observed near grain boundaries in Ni-Si and Ni-Sn. The reaction kinetics analysis which included the point defect flow into planar sink revealed the existence of 1-D motion of interstitial clusters in Ni, Ni-Cu and Ni-Ge, and lack of such motion in Ni-Si and Ni-Sn. In Ni-Sn and Ni-Si, the alloying elements will trap interstitial clusters and thereby reduce the cluster mobility, which lead to the reduction in void growth.

The effect of titanium nickel nitride decorated carbon nanotubes-reduced graphene oxide hybrid support for methanol oxidation

NASA Astrophysics Data System (ADS)

Liu, Gen; Pan, Zhanchang; Li, Wuyi; Yu, Ke; Xia, Guowei; Zhao, Qixiang; Shi, Shikun; Hu, Guanghui; Xiao, Chumin; Wei, Zhigang

2017-07-01

Titanium nickel nitride (TiNiN) decorated three-dimensional (3D) carbon nanotubes-reduced graphene oxide (CNT-rGO), a fancy 3D platinum (Pt)-based catalyst hybrid support, is prepared by a solvothermal process followed by a nitriding process, which is tested as anodic catalyst support for the methanol oxidation reaction (MOR). The structure, morphology and composition of the synthesized TiNiN/CNT-rGO exhibits a uniform particle dispersion with high purity and interpenetrating 3D network structure. Notably, Pt/TiNiN/CNT-rGO catalyst exhibits significantly improved catalytic activity and durability for methanol oxidation in comparison with Pt/CNT-rGO and conventional Pt/C (JM). The outstanding electrochemical performance was attributed to structure and properties. That is, the 3D CNT-rGO provided a fast transport network for charge-transfer and mass-transfer as well as TiNiN NPs with good synergistic effect and the strong electronic coupling between different domains in TiNiN/CNT-rGO, thus the catalytic activity of the novel catalyst is greatly improved. These results evidences 3D TiNiN/CNT-rGO as a promising catalyst support for a wide range of applications in fuel cells.

Cyanide bridged hetero-metallic polymeric complexes: Syntheses, vibrational spectra, thermal analyses and crystal structures of complexes [M(1,2-dmi)2Ni(μ-CN)4]n (M = Zn(II) and Cd(II))

NASA Astrophysics Data System (ADS)

Kürkçüoğlu, Güneş Süheyla; Sayın, Elvan; Şahin, Onur

2015-12-01

Two cyanide bridged hetero-metallic complexes of general formula, [M(1,2-dmi)2Ni(μ-CN)4]n (1,2-dmi = 1,2-dimethylimidazole and M = Zn(II) or Cd(II)) have been synthesized and characterized by vibrational (FT-IR and Raman) spectroscopy, single crystal X-ray diffraction, thermal analyses and elemental analyses. The crystallographic analyses reveal that the complexes, [Zn(1,2-dmi)2Ni(μ-CN)4] (1) and [Cd(1,2-dmi)2Ni(μ-CN)4] (2), have polymeric 2D networks. In the complexes, four cyanide groups of [Ni(CN)4]2- coordinated to the adjacent M(II) ions and distorted octahedral geometries of complexes are completed by two nitrogen atoms of trans 1,2-dmi ligands. The structures of 1 and 2 are similar and linked via intermolecular hydrogen bonding, C-H⋯Ni interactions to give rise to 3D networks. Vibration assignments are given for all the observed bands and the spectral features also supported to the crystal structures of heteronuclear complexes. The FT-IR and Raman spectra of the complexes are very much consistent with the structural data presented.

An advanced Ni-Fe layered double hydroxide electrocatalyst for water oxidation.

PubMed

Gong, Ming; Li, Yanguang; Wang, Hailiang; Liang, Yongye; Wu, Justin Z; Zhou, Jigang; Wang, Jian; Regier, Tom; Wei, Fei; Dai, Hongjie

2013-06-12

Highly active, durable, and cost-effective electrocatalysts for water oxidation to evolve oxygen gas hold a key to a range of renewable energy solutions, including water-splitting and rechargeable metal-air batteries. Here, we report the synthesis of ultrathin nickel-iron layered double hydroxide (NiFe-LDH) nanoplates on mildly oxidized multiwalled carbon nanotubes (CNTs). Incorporation of Fe into the nickel hydroxide induced the formation of NiFe-LDH. The crystalline NiFe-LDH phase in nanoplate form is found to be highly active for oxygen evolution reaction in alkaline solutions. For NiFe-LDH grown on a network of CNTs, the resulting NiFe-LDH/CNT complex exhibits higher electrocatalytic activity and stability for oxygen evolution than commercial precious metal Ir catalysts.

Free volume dependence on electrical properties of Poly (styrene co-acrylonitrile)/Nickel oxide polymer nanocomposites

NASA Astrophysics Data System (ADS)

Ningaraju, S.; Hegde, Vinayakaprasanna N.; Prakash, A. P. Gnana; Ravikumar, H. B.

2018-04-01

Polymer nanocomposites of Poly (styrene co-acrylonitrile)/Nickel Oxide (PSAN/NiO) have been prepared. The increased free volume sizes up to 0.4 wt% of NiO loading indicates overall reduction in packing density of polymer network. The decreased o-Ps lifetime (τ3) at higher concentration of NiO indicates improved interfacial interaction between the surface of NiO nanoparticles and side chain of PSAN polymer matrix. The increased AC/DC conductivity at lower wt% of NiO loading demonstrates increased number of electric charge carriers/mobile ions and their mobility. The increased dielectric constant and dielectric loss up to 0.4 wt% of NiO loading suggests the increased dipoles polarization.

Application of recurrent neural networks for drought projections in California

NASA Astrophysics Data System (ADS)

Le, J. A.; El-Askary, H. M.; Allali, M.; Struppa, D. C.

2017-05-01

We use recurrent neural networks (RNNs) to investigate the complex interactions between the long-term trend in dryness and a projected, short but intense, period of wetness due to the 2015-2016 El Niño. Although it was forecasted that this El Niño season would bring significant rainfall to the region, our long-term projections of the Palmer Z Index (PZI) showed a continuing drought trend, contrasting with the 1998-1999 El Niño event. RNN training considered PZI data during 1896-2006 that was validated against the 2006-2015 period to evaluate the potential of extreme precipitation forecast. We achieved a statistically significant correlation of 0.610 between forecasted and observed PZI on the validation set for a lead time of 1 month. This gives strong confidence to the forecasted precipitation indicator. The 2015-2016 El Niño season proved to be relatively weak as compared with the 1997-1998, with a peak PZI anomaly of 0.242 standard deviations below historical averages, continuing drought conditions.

Extraordinary variability and sharp transitions in a maximally frustrated dynamic network

NASA Astrophysics Data System (ADS)

Liu, Wenjia; Schmittmann, Beate; Zia, R. K. P.

2013-03-01

Most previous studies of complex networks have focused on single, static networks. However, in the real world, networks are dynamic and interconnected. Inspired by the presence of extroverts and introverts in the general population, we investigate a highly simplified model of a social network, involving two types of nodes: one preferring the highest degree possible, and one preferring no connections whatsoever. There are only two control parameters in the model: the number of ``introvert'' and ``extrovert'' nodes, NI and NE. Our key findings are as follows: As a function of NI and NE, the system exhibits a highly unusual transition, displaying extraordinary fluctuations (as in 2nd order transitions) and discontinuous jumps (characteristic of 1st order transitions). Most remarkably, the system can be described by an Ising-like Hamiltonian with long-range multi-spin interactions and some of its properties can be obtained analytically. This is in stark contrast with other dynamic network models which rely almost exclusively on simulations. NSF-DMR-1005417/1244666 and and ICTAS Virginia Tech

Thermokinetic Simulation of Precipitation in NiTi Shape Memory Alloys

NASA Astrophysics Data System (ADS)

Cirstea, C. D.; Karadeniz-Povoden, E.; Kozeschnik, E.; Lungu, M.; Lang, P.; Balagurov, A.; Cirstea, V.

2017-06-01

Considering classical nucleation theory and evolution equations for the growth and composition change of precipitates, we simulate the evolution of the precipitates structure in the classical stages of nucleation, growth and coarsening using the solid-state transformation Matcalc software. The formation of Ni3Ti, Ni4Ti3 or Ni3Ti2 precipitate is the key to hardening phenomenon of the alloys, which depends on the nickel solubility in the bulk alloys. The microstructural evolution of metastable Ni4Ti3 and Ni3Ti2 precipitates in Ni-rich TiNi alloys is simulated by computational thermokinetics, based on thermodynamic and diffusion databases. The simulated precipitate phase fractions are compared with experimental data.

Atomistic Modeling of Pd Site Preference in NiTi

NASA Technical Reports Server (NTRS)

Bozzolo, Guillermo; Noebe, Ronald D.; Mosca, Hugo O.

2004-01-01

An analysis of the site subsitution behavior of Pd in NiTi was performed using the BFS method for alloys. Through a combination of Monte Carlo simulations and detailed atom-by-atom energetic analyses of various computational cells, representing compositions of NiTi with up to 10 at% Pd, a detailed understanding of site occupancy of Pd in NiTi was revealed. Pd subsituted at the expense of Ni in a NiTi alloy will prefer the Ni-sites. Pd subsituted at the expense of Ti shows a very weak preference for Ti-sites that diminishes as the amount of Pd in the alloy increases and as the temperature increases.

An Introduction to the BFS Method and Its Use to Model Binary NiAl Alloys

NASA Technical Reports Server (NTRS)

Bozzolo, Guillermo; Noebe, Ronald D.; Ferrante, J.; Amador, C.

1998-01-01

We introduce the Bozzolo-Ferrante-Smith (BFS) method for alloys as a computationally efficient tool for aiding in the process of alloy design. An intuitive description of the BFS method is provided, followed by a formal discussion of its implementation. The method is applied to the study of the defect structure of NiAl binary alloys. The groundwork is laid for a detailed progression to higher order NiAl-based alloys linking theoretical calculations and computer simulations based on the BFS method and experimental work validating each step of the alloy design process.

Magneto Caloric Effect in Ni-Mn-Ga alloys: First Principles and Experimental studies

NASA Astrophysics Data System (ADS)

Odbadrakh, Khorgolkhuu; Nicholson, Don; Brown, Gregory; Rusanu, Aurelian; Rios, Orlando; Hodges, Jason; Safa-Sefat, Athena; Ludtka, Gerard; Eisenbach, Markus; Evans, Boyd

2012-02-01

Understanding the Magneto-Caloric Effect (MCE) in alloys with real technological potential is important to the development of viable MCE based products. We report results of computational and experimental investigation of a candidate MCE materials Ni-Mn-Ga alloys. The Wang-Landau statistical method is used in tandem with Locally Self-consistent Multiple Scattering (LSMS) method to explore magnetic states of the system. A classical Heisenberg Hamiltonian is parametrized based on these states and used in obtaining the density of magnetic states. The Currie temperature, isothermal entropy change, and adiabatic temperature change are then calculated from the density of states. Experiments to observe the structural and magnetic phase transformations were performed at the Spallation Neutron Source (SNS) at Oak Ridge National Laboratory (ORNL) on alloys of Ni-Mn-Ga and Fe-Ni-Mn-Ga-Cu. Data from the observations are discussed in comparison with the computational studies. This work was sponsored by the Laboratory Directed Research and Development Program (ORNL), by the Mathematical, Information, and Computational Sciences Division; Office of Advanced Scientific Computing Research (US DOE), and by the Materials Sciences and Engineering Division; Office of Basic Energy Sciences (US DOE).

Computational thermodynamics aided design of novel ferritic alloys

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, Ying; Chen, Tianyi; Tan, Lizhen

With the aid of computational thermodynamics, Ni was identified to suppress the liquidus temperature of Fe 2Zr and four Fe-Cr-Ni-Zr alloys were designed to study the Ni effect on the phase stability of Fe 2Zr laves_phase. These alloys were fabricated through traditional arc-metling, followed by annealing at 1000 C for 336 hours and 700 C for 1275 hours. The microstructure were examined and characterized by SEM BSE image, EDS compositional mapping and point scan, XRD and TEM analysis. The major results were summarized below: 1)For investigated alloys with 12wt% Cr, 3~6wt% Zr and 3~9 wt%Ni, the phases in equilibrium withmore » the BCC phase are C15_Laves phase, Fe 23Zr 6 phase. The volume fraction of intermetallic phases increases with Ni and Zr contents. 2)Instead of (Fe,Cr) 2Zr C14_Laves phase, Ni stabilizes the C15_Laves structure in Fe-Cr-Ni-Zr alloys by substituting Fe and Cr atoms with Ni atoms in the first sublattice. 3)Fe 23Zr 6, that is metastable in the Fe-Cr-Zr ternary, is also stabilized by Ni addition. 4)Ni 7Zr 2 phase was observed in samples with high Ni/Zr ratio. Extensive solubility of Fe was identified in the phase. The microstructural and composition results obtained from this study will be incorportated into the the Fe-Cr-Ni-Zr database. The current samples will be subjected to ion irradiaition to be compared with those results for Fe-Cr-Zr alloys. Additional alloys will be designed to form (Fe,Cr,Ni) 2Zr nanoprecipitates for further studies.« less

Disruption of functional networks in dyslexia: A whole-brain, data-driven analysis of connectivity

PubMed Central

Finn, Emily S.; Shen, Xilin; Holahan, John M.; Scheinost, Dustin; Lacadie, Cheryl; Papademetris, Xenophon; Shaywitz, Sally E.; Shaywitz, Bennett A.; Constable, R. Todd

2013-01-01

Background Functional connectivity analyses of fMRI data are a powerful tool for characterizing brain networks and how they are disrupted in neural disorders. However, many such analyses examine only one or a small number of a priori seed regions. Studies that consider the whole brain frequently rely on anatomic atlases to define network nodes, which may result in mixing distinct activation timecourses within a single node. Here, we improve upon previous methods by using a data-driven brain parcellation to compare connectivity profiles of dyslexic (DYS) versus non-impaired (NI) readers in the first whole-brain functional connectivity analysis of dyslexia. Methods Whole-brain connectivity was assessed in children (n = 75; 43 NI, 32 DYS) and adult (n = 104; 64 NI, 40 DYS) readers. Results Compared to NI readers, DYS readers showed divergent connectivity within the visual pathway and between visual association areas and prefrontal attention areas; increased right-hemisphere connectivity; reduced connectivity in the visual word-form area (part of the left fusiform gyrus specialized for printed words); and persistent connectivity to anterior language regions around the inferior frontal gyrus. Conclusions Together, findings suggest that NI readers are better able to integrate visual information and modulate their attention to visual stimuli, allowing them to recognize words based on their visual properties, while DYS readers recruit altered reading circuits and rely on laborious phonology-based “sounding out” strategies into adulthood. These results deepen our understanding of the neural basis of dyslexia and highlight the importance of synchrony between diverse brain regions for successful reading. PMID:24124929

40 CFR Table 4 to Subpart Uuu of... - Requirements for Performance Tests for Metal HAP Emissions From Catalytic Cracking Units Not...

Code of Federal Regulations, 2010 CFR

2010-07-01

... 4 of § 63.1564. 4. Option 3: Ni lb/hr a. Measure concentration of Ni and total metal HAP. Method 29 (40 CFR part 60, appendix A). b. Compute Ni emission rate (lb/hr). Equation 5 of § 63.1564. c. Determine the equilibrium catalyst Ni concentration. XRF procedure in appendix A to this subpart1; or EPA...

40 CFR Table 4 to Subpart Uuu of... - Requirements for Performance Tests for Metal HAP Emissions From Catalytic Cracking Units Not...

Code of Federal Regulations, 2011 CFR

2011-07-01

... 4 of § 63.1564. 4. Option 3: Ni lb/hr a. Measure concentration of Ni and total metal HAP. Method 29 (40 CFR part 60, appendix A). b. Compute Ni emission rate (lb/hr). Equation 5 of § 63.1564. c. Determine the equilibrium catalyst Ni concentration. XRF procedure in appendix A to this subpart1; or EPA...

The first principle study of Ni{sub 2}ScGa and Ni{sub 2}TiGa

DOE Office of Scientific and Technical Information (OSTI.GOV)

Özduran, Mustafa; Turgut, Kemal; Arikan, Nihat

2014-10-06

We computed the electronic structure, elastic moduli, vibrational properties, and Ni{sub 2}TiGa and Ni{sub 2}ScGa alloys in the cubic L2{sub 1} structure. The obtained equilibrium lattice constants of these alloys are in good agreement with available data. In cubic systems, there are three independent elastic constants, namely C{sub 11}, C{sub 12} and C{sub 44}. We calculated elastic constants in L2{sub 1} structure for Ni{sub 2}TiGa and Ni{sub 2}ScGa using the energy-strain method. The electronic band structure, total and partial density of states for these alloys were investigated within density functional theory using the plane-wave pseudopotential method implemented in Quantum-Espresso programmore » package. From band structure, total and projected density of states, we observed metallic characters of these compounds. The electronic calculation indicate that the predominant contributions of the density of states at Fermi level come from the Ni 3d states and Sc 3d states for Ni{sub 2}TiGa, Ni 3d states and Sc 3d states for Ni{sub 2}ScGa. The computed density of states at Fermi energy are 2.22 states/eV Cell for Ni{sub 2}TiGa, 0.76 states/eV Cell for Ni{sub 2}ScGa. The vibrational properties were obtained using a linear response in the framework at the density functional perturbation theory. For the alloys, the results show that the L2{sub 1} phase is unstable since the phonon calculations have imagine modes.« less

Computational Design and Discovery of Ni-Based Alloys and Coatings: Thermodynamic Approaches Validated by Experiments

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Zi-Kui; Gleeson, Brian; Shang, Shunli

This project developed computational tools that can complement and support experimental efforts in order to enable discovery and more efficient development of Ni-base structural materials and coatings. The project goal was reached through an integrated computation-predictive and experimental-validation approach, including first-principles calculations, thermodynamic CALPHAD (CALculation of PHAse Diagram), and experimental investigations on compositions relevant to Ni-base superalloys and coatings in terms of oxide layer growth and microstructure stabilities. The developed description included composition ranges typical for coating alloys and, hence, allow for prediction of thermodynamic properties for these material systems. The calculation of phase compositions, phase fraction, and phase stabilities,more » which are directly related to properties such as ductility and strength, was a valuable contribution, along with the collection of computational tools that are required to meet the increasing demands for strong, ductile and environmentally-protective coatings. Specifically, a suitable thermodynamic description for the Ni-Al-Cr-Co-Si-Hf-Y system was developed for bulk alloy and coating compositions. Experiments were performed to validate and refine the thermodynamics from the CALPHAD modeling approach. Additionally, alloys produced using predictions from the current computational models were studied in terms of their oxidation performance. Finally, results obtained from experiments aided in the development of a thermodynamic modeling automation tool called ESPEI/pycalphad - for more rapid discovery and development of new materials.« less

In Situ Synthesis of Vertical Standing Nanosized NiO Encapsulated in Graphene as Electrodes for High-Performance Supercapacitors.

PubMed

Lin, Jinghuang; Jia, Henan; Liang, Haoyan; Chen, Shulin; Cai, Yifei; Qi, Junlei; Qu, Chaoqun; Cao, Jian; Fei, Weidong; Feng, Jicai

2018-03-01

NiO is a promising electrode material for supercapacitors. Herein, the novel vertically standing nanosized NiO encapsulated in graphene layers (G@NiO) are rationally designed and synthesized as nanosheet arrays. This unique vertical standing structure of G@NiO nanosheet arrays can enlarge the accessible surface area with electrolytes, and has the benefits of short ion diffusion path and good charge transport. Further, an interconnected graphene conductive network acts as binder to encapsulate the nanosized NiO particles as core-shell structure, which can promote the charge transport and maintain the structural stability. Consequently, the optimized G@NiO hybrid electrodes exhibit a remarkably enhanced specific capacity up to 1073 C g -1 and excellent cycling stability. This study provides a facial strategy to design and construct high-performance metal oxides for energy storage.

Causal relationships between neurons of the nucleus incertus and the hippocampal theta activity in the rat.

PubMed

Martínez-Bellver, Sergio; Cervera-Ferri, Ana; Luque-García, Aina; Martínez-Ricós, Joana; Valverde-Navarro, Alfonso; Bataller, Manuel; Guerrero, Juan; Teruel-Marti, Vicent

2017-03-01

The nucleus incertus is a key node of the brainstem circuitry involved in hippocampal theta rhythmicity. Synchronisation exists between the nucleus incertus and hippocampal activities during theta periods. By the Granger causality analysis, we demonstrated a directional information flow between theta rhythmical neurons in the nucleus incertus and the hippocampus in theta-on states. The electrical stimulation of the nucleus incertus is also able to evoke a phase reset of the hippocampal theta wave. Our data suggest that the nucleus incertus is a key node of theta generation and the modulation network. In recent years, a body of evidence has shown that the nucleus incertus (NI), in the dorsal tegmental pons, is a key node of the brainstem circuitry involved in hippocampal theta rhythmicity. Ascending reticular brainstem system activation evokes hippocampal theta rhythm with coupled neuronal activity in the NI. In a recent paper, we showed three populations of neurons in the NI with differential firing during hippocampal theta activation. The objective of this work was to better evaluate the causal relationship between the activity of NI neurons and the hippocampus during theta activation in order to further understand the role of the NI in the theta network. A Granger causality analysis was run to determine whether hippocampal theta activity with sensory-evoked theta depends on the neuronal activity of the NI, or vice versa. The analysis showed causal interdependence between the NI and the hippocampus during theta activity, whose directional flow depended on the different neuronal assemblies of the NI. Whereas type I and II NI neurons mainly acted as receptors of hippocampal information, type III neuronal activity was the predominant source of flow between the NI and the hippocampus in theta states. We further determined that the electrical activation of the NI was able to reset hippocampal waves with enhanced theta-band power, depending on the septal area. Collectively, these data suggest that hippocampal theta oscillations after sensory activation show dependence on NI neuron activity, which could play a key role in establishing optimal conditions for memory encoding. © 2016 The Authors. The Journal of Physiology © 2016 The Physiological Society.

Role of pendant proton relays and proton-coupled electron transfer on the hydrogen evolution reaction by nickel hangman porphyrins

DOE PAGES

Bediako, D. Kwabena; Solis, Brian H.; Dogutan, Dilek K.; ...

2014-10-08

Here, the hangman motif provides mechanistic insights into the role of pendant proton relays in governing proton-coupled electron transfer (PCET) involved in the hydrogen evolution reaction (HER). We now show improved HER activity of Ni compared with Co hangman porphyrins. Cyclic voltammogram data and simulations, together with computational studies using density functional theory, implicate a shift in electrokinetic zone between Co and Ni hangman porphyrins due to a change in the PCET mechanism. Unlike the Co hangman porphyrin, the Ni hangman porphyrin does not require reduction to the formally metal(0) species before protonation by weak acids in acetonitrile. We concludemore » that protonation likely occurs at the Ni(I) state followed by reduction, in a stepwise proton transfer–electron transfer pathway. Spectroelectrochemical and computational studies reveal that upon reduction of the Ni(II) compound, the first electron is transferred to a metal-based orbital, whereas the second electron is transferred to a molecular orbital on the porphyrin ring.« less

Role of pendant proton relays and proton-coupled electron transfer on the hydrogen evolution reaction by nickel hangman porphyrins

PubMed Central

Bediako, D. Kwabena; Solis, Brian H.; Dogutan, Dilek K.; Roubelakis, Manolis M.; Maher, Andrew G.; Lee, Chang Hoon; Chambers, Matthew B.; Hammes-Schiffer, Sharon; Nocera, Daniel G.

2014-01-01

The hangman motif provides mechanistic insights into the role of pendant proton relays in governing proton-coupled electron transfer (PCET) involved in the hydrogen evolution reaction (HER). We now show improved HER activity of Ni compared with Co hangman porphyrins. Cyclic voltammogram data and simulations, together with computational studies using density functional theory, implicate a shift in electrokinetic zone between Co and Ni hangman porphyrins due to a change in the PCET mechanism. Unlike the Co hangman porphyrin, the Ni hangman porphyrin does not require reduction to the formally metal(0) species before protonation by weak acids in acetonitrile. We conclude that protonation likely occurs at the Ni(I) state followed by reduction, in a stepwise proton transfer–electron transfer pathway. Spectroelectrochemical and computational studies reveal that upon reduction of the Ni(II) compound, the first electron is transferred to a metal-based orbital, whereas the second electron is transferred to a molecular orbital on the porphyrin ring. PMID:25298534

Modeling and Characterization of the Magnetocaloric Effect in Ni2MnGa Materials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nicholson, Don M; Odbadrakh, Khorgolkhuu; Rios, Orlando

2012-01-01

Magnetic shape memory alloys have great promise as magneto-caloric effect refrigerant materials due to their combined magnetic and structural transitions. Computational and experimental research is reported on the Ni2MnGa material system. The magnetic states of this system have been explored using the Wang-Landau statistical approach in conjunction with the Locally Self-consistent Multiple-Scattering (LSMS) method to explore the magnetic states responsible for the magnet-caloric effect in this material. The effects of alloying agents on the transition temperatures of the Ni2MnGa alloy were investigated using differential scanning calorimetry (DSC) and superconducting quantum interference device (SQUID). Neutron scattering experiments were performed to observemore » the structural and magnetic phase transformations at the Spallation Neutron Source (SNS) at Oak Ridge National Laboratory (ORNL) on alloys of Ni-Mn-Ga and Ni-Mn-Ga-Cu-Fe. Data from the observations are discussed in comparison with the computational studies.« less

Label propagation algorithm for community detection based on node importance and label influence

NASA Astrophysics Data System (ADS)

Zhang, Xian-Kun; Ren, Jing; Song, Chen; Jia, Jia; Zhang, Qian

2017-09-01

Recently, the detection of high-quality community has become a hot spot in the research of social network. Label propagation algorithm (LPA) has been widely concerned since it has the advantages of linear time complexity and is unnecessary to define objective function and the number of community in advance. However, LPA has the shortcomings of uncertainty and randomness in the label propagation process, which affects the accuracy and stability of the community. For large-scale social network, this paper proposes a novel label propagation algorithm for community detection based on node importance and label influence (LPA_NI). The experiments with comparative algorithms on real-world networks and synthetic networks have shown that LPA_NI can significantly improve the quality of community detection and shorten the iteration period. Also, it has better accuracy and stability in the case of similar complexity.

Quantum chemical approaches to [NiFe] hydrogenase.

PubMed

Vaissier, Valerie; Van Voorhis, Troy

2017-05-09

The mechanism by which [NiFe] hydrogenase catalyses the oxidation of molecular hydrogen is a significant yet challenging topic in bioinorganic chemistry. With far-reaching applications in renewable energy and carbon mitigation, significant effort has been invested in the study of these complexes. In particular, computational approaches offer a unique perspective on how this enzyme functions at an electronic and atomistic level. In this article, we discuss state-of-the art quantum chemical methods and how they have helped deepen our comprehension of [NiFe] hydrogenase. We outline the key strategies that can be used to compute the (i) geometry, (ii) electronic structure, (iii) thermodynamics and (iv) kinetic properties associated with the enzymatic activity of [NiFe] hydrogenase and other bioinorganic complexes. © 2017 The Author(s). Published by Portland Press Limited on behalf of the Biochemical Society.

Nanophase-separated Ni3Nb as an automobile exhaust catalyst.

PubMed

Tanabe, Toyokazu; Imai, Tsubasa; Tokunaga, Tomoharu; Arai, Shigeo; Yamamoto, Yuta; Ueda, Shigenori; Ramesh, Gubbala V; Nagao, Satoshi; Hirata, Hirohito; Matsumoto, Shin-Ichi; Fujita, Takeshi; Abe, Hideki

2017-05-01

Catalytic remediation of automobile exhaust has relied on precious metals (PMs) including platinum (Pt). Herein, we report that an intermetallic phase of Ni and niobium (Nb) ( i.e. , Ni 3 Nb) exhibits a significantly higher activity than that of Pt for the remediation of the most toxic gas in exhaust ( i.e. , nitrogen monoxide (NO)) in the presence of carbon monoxide (CO). When subjected to the exhaust-remediation atmosphere, Ni 3 Nb spontaneously evolves into a catalytically active nanophase-separated structure consisting of filamentous Ni networks (thickness < 10 nm) that are incorporated in a niobium oxide matrix ( i.e. , NbO x ( x < 5/2)). The exposure of the filamentous Ni promotes NO dissociation, CO oxidation and N 2 generation, and the NbO x matrix absorbs excessive nitrogen adatoms to retain the active Ni 0 sites at the metal/oxide interface. Furthermore, the NbO x matrix immobilizes the filamentous Ni at elevated temperatures to produce long-term and stable catalytic performance over hundreds of hours.

Formation of β-NiAl Phase During Casting of a Ni-Based Superalloy

NASA Astrophysics Data System (ADS)

Detrois, Martin; Jablonski, Paul D.

2018-04-01

A high-refractory Ni-based superalloy prototype was melted on a research scale while simulating industry practices. Ingots were vacuum induction melted and subjected to a computationally optimized homogenization heat treatment prior to fabrication which consisted of forging and hot rolling. Failure of one of the ingots at the early stage of the forging process was attributed to the precipitation of the β-NiAl phase during melting which stabilized the eutectic constituent.

Very early warning of next El Niño.

PubMed

Ludescher, Josef; Gozolchiani, Avi; Bogachev, Mikhail I; Bunde, Armin; Havlin, Shlomo; Schellnhuber, Hans Joachim

2014-02-11

The most important driver of climate variability is the El Niño Southern Oscillation, which can trigger disasters in various parts of the globe. Despite its importance, conventional forecasting is still limited to 6 mo ahead. Recently, we developed an approach based on network analysis, which allows projection of an El Niño event about 1 y ahead. Here we show that our method correctly predicted the absence of El Niño events in 2012 and 2013 and now announce that our approach indicated (in September 2013 already) the return of El Niño in late 2014 with a 3-in-4 likelihood. We also discuss the relevance of the next El Niño to the question of global warming and the present hiatus in the global mean surface temperature.

Ni-Doping Effects on Oxygen Removal from an Orthorhombic Mo 2 C (001) Surface: A Density Functional Theory Study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhou, Mingxia; Cheng, Lei; Choi, Jae-Soon

Density functional theory (DFT) calculations were used to investigate the effect of Ni dopants on the removal of chemisorbed oxygen (O*) from the Mo-terminated (T-Mo) and C-terminated (Tc) Mo2C(001) surfaces. The removal of adsorbed oxygen from the catalytic site is essential to maintain the long-term activity and selectivity of the carbide catalysts in the deoxygenation process related to bio-oil stabilization and upgrading. In this contribution, the computed reaction energetics and reaction barriers of O* removal were compared among undoped and Ni-doped Mo2C(001) surfaces. The DFT calculations indicate that selected Ni-doped surfaces such as Ni adsorbed on T-Mo and Tc Mo2C(001)more » surfaces enable weaker binding of important reactive intermediates (O*, OH*) compared to the undoped counterparts, which is beneficial for the O* removal from the catalyst surface. This study thus confirms the promoting effect of the Ni dopant on O* removal reaction on the T-Mo Mo2C(001) and Tc Mo2C(001) surfaces. This computational prediction has been confirmed by the temperature-programmed reduction profiles of Mo2C and Ni-doped Mo2C catalysts, which had been passivated and stored in an oxygen environment.« less

Lithographically defined porous Ni-carbon nanocomposite supercapacitors.

PubMed

Xiao, Xiaoyin; Beechem, Thomas; Wheeler, David R; Burckel, D Bruce; Polsky, Ronen

2014-03-07

Ni was deposited onto lithographically-defined conductive three dimensional carbon networks to form asymmetric pseudo-capacitive electrodes. A real capacity of above 500 mF cm(-2), or specific capacitance of ∼2100 F g(-1) near the theoretical value, has been achieved. After a rapid thermal annealing process, amorphous carbon was partially converted into multilayer graphene depending on the annealing temperature and time duration. These annealed Ni-graphene composite structures exhibit enhanced charge transport kinetics relative to un-annealed Ni-carbon scaffolds indicated by a reduction in peak separation from 0.84 V to 0.29 V at a scan rate of 1000 mV s(-1).

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pani, M., E-mail: marcella@chimica.unige.it; Institute SPIN-CNR, Corso Perrone 24, 16152 Genova; Morozkin, A.V.

The title compounds have been synthesized and characterized both from the structural and magnetic point of view. Both crystallize in a new monoclinic structure strictly related to the tetragonal BaCd{sub 11} type. The structure was solved by means of X-ray single-crystal techniques for GdNi{sub 8}Si{sub 3} and confirmed for TbNi{sub 8}Si{sub 3} on powder data; the corresponding lattice parameters (obtained from Guinier powder patterns) are a=6.3259(2), b=13.7245(5), c=7.4949(3) Å, β=113.522(3)°, V{sub cell}=596.64(3) Å{sup 3} and a=6.3200(2), b=13.6987(4), c=7.4923(2) Å, β=113.494(2)°, V{sub cell}=594.88(2) Å{sup 3}. The symmetry relationship between the tI48-I4{sub 1}/amd BaCd{sub 11} aristotype and the new ordered mS48-C2/c GdNi{submore » 8}Si{sub 3} derivative is described via the Bärnighausen formalism within the group theory. The large Gd–Gd (Tb–Tb) distances, mediated via Ni–Si network, likely lead to weak magnetic interactions. Low-field magnetization vs temperature measurements indicate weak and field-sensitive antiferromagnetic ground state, with ordering temperatures of 3 K in GdNi{sub 8}Si{sub 3} and about 2–3 K in TbNi{sub 8}Si{sub 3}. On the other hand, the isothermal field-dependent magnetization data show the presence of competing interactions in both compounds, with a field-induced ferromagnetic behavior for GdNi{sub 8}Si{sub 3} and a ferrimagnetic-like behavior in TbNi{sub 8}Si{sub 3} at the ordering temperature T{sub C/N} of about (or slightly higher than) 3K. The magnetocaloric effect, quantified in terms of isothermal magnetic entropy change ΔS{sub m}, has the maximum values of –19.8 J(kg K){sup −1} (at 4 K for 140 kOe field change) and −12.1 J(kg K){sup −1} (at 12 K for 140 kOe field change) in GdNi{sub 8}Si{sub 3} and TbNi{sub 8}Si{sub 3}, respectively. - Graphical abstract: GdNi{sub 8}Si{sub 3} and TbNi{sub 8}Si{sub 3} compounds are isostructural, and crystallize in a new monoclinic type strictly related to the tetragonal BaCd{sub 11} structure. The large R–R interatomic distances mediated via Ni–Si network lead to a weak magnetism in both compounds. - Highlights: • Novel RNi{sub 8}Si{sub 3} (R=Gd, Tb) compounds have been synthesized and characterized. • GdNi{sub 8}Si{sub 3} and TbNi{sub 8}Si{sub 3} are isostructural compounds, belonging to a new monoclinic structure type. • The monoclinic GdNi{sub 8}Si{sub 3} type is an ordered derivative of the tetragonal BaCd{sub 11} type. • The large R–R interatomic distances mediated via Ni–Si network lead to a weak magnetism. • Both compounds GdNi{sub 8}Si{sub 3} and TbNi{sub 8}Si{sub 3} show antiferromagnetic-like order around 3 K.« less

Highly efficient hydrogen evolution based on Ni3S4@MoS2 hybrids supported on N-doped reduced graphene oxide

NASA Astrophysics Data System (ADS)

Xu, Xiaobing; Zhong, Wei; Wu, Liqian; Sun, Yuan; Wang, Tingting; Wang, Yuanqi; Du, Youwei

2018-01-01

Hydrogen evolution reaction (HER) through water splitting at low overpotential is an appealing technology to produce renewable energy, wherein the design of stable electrocatalysts is very critical. To achieve optimal electrochemical performance, a highly efficient and stable noble-metal-free HER catalyst is synthesized by means of a facile hydrothermal co-synthesis. It consists of Ni3S4 nanosheets and MoS2 nanolayers supported on N-doped reduced graphene oxide (Ni3S4/MoS2@N-rGO). The optimized sample provides a large amount of active sites that benefit electron transfer in 3D conductive networks. Thanks to the strong synergistic effect in the catalyst network, we achieved a low overpotential of 94 mV, a small Tafel slope of 56 mV/dec and remarkable durability in an acidic medium.

Improvement of electrochemical properties and oxidation/reduction behavior of cobalt in positive electrode of Ni-metal hydride battery

NASA Astrophysics Data System (ADS)

Morimoto, Katsuya; Nagashima, Ikuo; Matsui, Masaki; Maki, Hideshi; Mizuhata, Minoru

2018-06-01

The deterioration mechanisms of a Ni-metal hydride (Ni-MH) battery system during operation is investigated. A decrease of the discharge voltage is observed at the early stage of the cycle, which indicates the possible occurrence of an unexpected system shutdown of the battery at low state of charge. Cyclic voltammetry and surface examination are used to investigate the causes of this phenomenon. The elution of elements such as Al and Mn from the metal hydride negative electrodes is shown to affect the oxidation/reduction behavior of Co, the conductive material of the positive electrode. Furthermore, the possible methods to strengthen the conductive network of Co, including pretreatment of the positive electrode, addition of conductive material, and precipitation of the elution elements as insoluble compounds to reduce their effect are also investigated. By combining these strategies, deterioration of the conductive network can be prevented in the early stage.

[Advantages and limits of the surveillance of nosocomial infections from the microbiology laboratory: experience of Meaux hospital].

PubMed

Botterel, F; Faibis, F; Chevalier, C; Delisse, C; Fiacre, A; Dubois, A; Demachy, M C

2004-10-01

To estimate the incidence of nosocomial infections (NI) in our hospital and to increase healthcare professionals' awareness of hygiene, a prospective study was performed between January and December 2002 from the microbiology laboratory data. On 1334 suspicions of NI, corresponding to 1062 patients, sent to the hygiene correspondents in each medical care unit, the infection control team received 853 answers (64% of sendings) with 430 NI validated. The incidence rate of NI validated was 1.7 NI/1000 days of hospitalisation and 1.6 NI/100 inpatients. The NI were predominantly related to urinary tract (47%), bloodstream (14%), and lower respiratory tract (12%). Transmission of these informations to medical information department permitted a valorisation of additional 16,000 ISA points. This prospective study permitted to develop a network of hygiene correspondents in every medical care units. None of the medical care units was unharmed by NI but the exhaustive declaration of NI seems difficult to realise. This study permitted to point out some dysfunctionments in the management of invasive procedures and to improve these practices.

Disruption of functional networks in dyslexia: a whole-brain, data-driven analysis of connectivity.

PubMed

Finn, Emily S; Shen, Xilin; Holahan, John M; Scheinost, Dustin; Lacadie, Cheryl; Papademetris, Xenophon; Shaywitz, Sally E; Shaywitz, Bennett A; Constable, R Todd

2014-09-01

Functional connectivity analyses of functional magnetic resonance imaging data are a powerful tool for characterizing brain networks and how they are disrupted in neural disorders. However, many such analyses examine only one or a small number of a priori seed regions. Studies that consider the whole brain frequently rely on anatomic atlases to define network nodes, which might result in mixing distinct activation time-courses within a single node. Here, we improve upon previous methods by using a data-driven brain parcellation to compare connectivity profiles of dyslexic (DYS) versus non-impaired (NI) readers in the first whole-brain functional connectivity analysis of dyslexia. Whole-brain connectivity was assessed in children (n = 75; 43 NI, 32 DYS) and adult (n = 104; 64 NI, 40 DYS) readers. Compared to NI readers, DYS readers showed divergent connectivity within the visual pathway and between visual association areas and prefrontal attention areas; increased right-hemisphere connectivity; reduced connectivity in the visual word-form area (part of the left fusiform gyrus specialized for printed words); and persistent connectivity to anterior language regions around the inferior frontal gyrus. Together, findings suggest that NI readers are better able to integrate visual information and modulate their attention to visual stimuli, allowing them to recognize words on the basis of their visual properties, whereas DYS readers recruit altered reading circuits and rely on laborious phonology-based "sounding out" strategies into adulthood. These results deepen our understanding of the neural basis of dyslexia and highlight the importance of synchrony between diverse brain regions for successful reading. © 2013 Society of Biological Psychiatry Published by Society of Biological Psychiatry All rights reserved.

Atomistic Modeling of RuAl and (RuNi) Al Alloys

NASA Technical Reports Server (NTRS)

Gargano, Pablo; Mosca, Hugo; Bozzolo, Guillermo; Noebe, Ronald D.; Gray, Hugh R. (Technical Monitor)

2002-01-01

Atomistic modeling of RuAl and RuAlNi alloys, using the BFS (Bozzolo-Ferrante-Smith) method for alloys is performed. The lattice parameter and energy of formation of B2 RuAl as a function of stoichiometry and the lattice parameter of (Ru(sub 50-x)Ni(sub x)Al(sub 50)) alloys as a function of Ni concentration are computed. BFS based Monte Carlo simulations indicate that compositions close to Ru25Ni25Al50 are single phase with no obvious evidence of a miscibility gap and separation of the individual B2 phases.

Effects of alloying element and temperature on the stacking fault energies of dilute Ni-base superalloys.

PubMed

Shang, S L; Zacherl, C L; Fang, H Z; Wang, Y; Du, Y; Liu, Z K

2012-12-19

A systematic study of stacking fault energy (γ(SF)) resulting from induced alias shear deformation has been performed by means of first-principles calculations for dilute Ni-base superalloys (Ni(23)X and Ni(71)X) for various alloying elements (X) as a function of temperature. Twenty-six alloying elements are considered, i.e., Al, Co, Cr, Cu, Fe, Hf, Ir, Mn, Mo, Nb, Os, Pd, Pt, Re, Rh, Ru, Sc, Si, Ta, Tc, Ti, V, W, Y, Zn, and Zr. The temperature dependence of γ(SF) is computed using the proposed quasistatic approach based on a predicted γ(SF)-volume-temperature relationship. Besides γ(SF), equilibrium volume and the normalized stacking fault energy (Γ(SF) = γ(SF)/Gb, with G the shear modulus and b the Burgers vector) are also studied as a function of temperature for the 26 alloying elements. The following conclusions are obtained: all alloying elements X studied herein decrease the γ(SF) of fcc Ni, approximately the further the alloying element X is from Ni on the periodic table, the larger the decrease of γ(SF) for the dilute Ni-X alloy, and roughly the γ(SF) of Ni-X decreases with increasing equilibrium volume. In addition, the values of γ(SF) for all Ni-X systems decrease with increasing temperature (except for Ni-Cr at higher Cr content), and the largest decrease is observed for pure Ni. Similar to the case of the shear modulus, the variation of γ(SF) for Ni-X systems due to various alloying elements is traceable from the distribution of (magnetization) charge density: the spherical distribution of charge density around a Ni atom, especially a smaller sphere, results in a lower value of γ(SF) due to the facility of redistribution of charges. Computed stacking fault energies and the related properties are in favorable accord with available experimental and theoretical data.

TAOI B- Computational Microstructural Optimization Design Tool for High Temperature Structural Materials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mishra, Rajiv; Charit, Indrajit

2015-02-28

The objectives of this research were two-fold: (a) develop a methodology for microstructural optimization of alloys - genetic algorithm approach for alloy microstructural optimization using theoretical models based on fundamental micro-mechanisms, and (b) develop a new computationally designed Ni-Cr alloy for coal-fired power plant applications. The broader outcome of these objectives is expected to be creation of an integrated approach for ‘structural materials by microstructural design’. Three alloy systems were considered for computational optimization and validation, (i) Ni-20Cr (wt.%) base alloy using only solid solution strengthening, (ii) nano-Y2O3 containing Ni-20Cr-1.2Y2O3 (wt.%) alloy for dispersion strengthening and (iii) a sub-micron Al2O3more » for composite strengthening, Ni-20Cr-1.2Y2O3-5.0Al2O3 (wt.%). The specimens were synthesized by mechanical alloying and consolidated using spark plasma sintering. Detailed microstructural characterization was done along with initial mechanical properties to validate the computational prediction. A key target property is to have creep rate of 1x10-9 s-1 at 100 MPa and 800oC. The initial results were quite promising and require additional quantification of strengthening contributions from dislocation-particle attractive interaction and load transfer. The observed creep rate was in order of 10-9 s-1 for longer time creep test of Ni-20Cr -1.2Y2O3-5Al2O3, lending support to the overall approach pursued in this project.« less

The radical mechanism of biological methane synthesis by methyl-coenzyme M reductase

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wongnate, T.; Sliwa, D.; Ginovska, B.

2016-05-19

Methyl-coenzyme M reductase (MCR), the rate-limiting enzyme in methanogenesis and anaerobic methane oxidation, is responsible for the production of over one billion tons of methane per year. The mechanism of methane synthesis is unknown, with the two leading proposals involving either a methyl-nickel(III) (Mechanism I) or methyl radical/Ni(II)-thiolate (Mechanism II) intermediate(s). When the reaction between the active Ni(I) enzyme with substrates was studied by transient kinetic, spectroscopic and computational methods, formation of an EPR-silent Ni(II)-thiolate intermediate was positively identified by magnetic circular dichroism spectroscopy. There was no evidence for an EPR-active methyl-Ni(III) species. Temperature-dependent transient kinetic studies revealed that themore » activation energy for the initial catalytic step closely matched the value computed by density functional theory for Mechanism II. Thus, our results demonstrate that biological methane synthesis occurs by generation of a methyl radical.« less

Libstatmech and applications to astrophysics

NASA Astrophysics Data System (ADS)

Yu, Tianhong

In this work an introduction to Libstatmech is presented and applications especially to astrophysics are discussed. Libstatmech is a C toolkit for computing the statistical mechanics of fermions and bosons, written on top of libxml and gsl (GNU Scientific Library). Calculations of Thomas-Fermi Screening model and Bose-Einstein Condensate based on libstatmech demonstrate the expected results. For astrophysics application, a simple Type Ia Supernovae model is established to run the network calculation with weak reactions, in which libstatmech contributes to compute the electron chemical potential and allows the weak reverse rates to be calculated from detailed balance. Starting with pure 12C and T9=1.8, we find that at high initial density (rho~ 9x 109 g/cm3) there are relatively large abundances of neutron-rich iron-group isotopes (e.g. 66Ni, 50Ti, 48Ca) produced during the explosion, and Y e can drop to ~0.4, which indicates that the rare, high density Type Ia supernovae may help to explain the 48Ca and 50Ti effect in FUN CAIs.

Delayed damage accumulation by athermal suppression of defect production in concentrated solid solution alloys

DOE Office of Scientific and Technical Information (OSTI.GOV)

Velişa, G.; Wendler, E.; Zhao, S.

A combined experimental and computational evaluation of damage accumulation in ion-irradiated Ni, NiFe, and NiFeCoCr is presented. Furthermore, a suppressed damage accumulation, at early stages (low-fluence irradiation), is revealed in NiFeCoCr, with a linear dependence as a function of ion fluence, in sharp contrast with Ni and NiFe. This effect, observed at 16 K, is attributed to the complex energy landscape in these alloys that limits defect mobility and therefore enhances defect interaction and recombination. Our results, together with previous room-temperature and high-temperature investigations, suggest "self-healing" as an intrinsic property of complex alloys that is not a thermally activated process.

Delayed damage accumulation by athermal suppression of defect production in concentrated solid solution alloys

DOE PAGES

Velişa, G.; Wendler, E.; Zhao, S.; ...

2017-12-17

A combined experimental and computational evaluation of damage accumulation in ion-irradiated Ni, NiFe, and NiFeCoCr is presented. Furthermore, a suppressed damage accumulation, at early stages (low-fluence irradiation), is revealed in NiFeCoCr, with a linear dependence as a function of ion fluence, in sharp contrast with Ni and NiFe. This effect, observed at 16 K, is attributed to the complex energy landscape in these alloys that limits defect mobility and therefore enhances defect interaction and recombination. Our results, together with previous room-temperature and high-temperature investigations, suggest "self-healing" as an intrinsic property of complex alloys that is not a thermally activated process.

Ab-initio thermodynamic and elastic properties of AlNi and AlNi3 intermetallic compounds

NASA Astrophysics Data System (ADS)

Yalameha, Shahram; Vaez, Aminollah

2018-04-01

In this paper, thermodynamic and elastic properties of the AlNi and AlNi3 were investigated using density functional theory (DFT). The full-potential linearized augmented plane-wave (APW) in the framework of the generalized gradient approximation as used as implemented in the Wien2k package. The temperature dependence of thermal expansion coefficient, bulk modulus and heat capacity in a wide range of temperature (0-1600 K) were investigated. The calculated elastic properties of the compounds show that both intermetallic compounds of AlNi and AlNi3 have surprisingly negative Poisson’s ratio (NPR). The results were compared with other experimental and computational data.

Structural relaxation in a binary metallic melt: Molecular dynamics computer simulation of undercooled Al80Ni20

NASA Astrophysics Data System (ADS)

Das, Subir K.; Horbach, Jürgen; Voigtmann, Thomas

2008-08-01

Molecular dynamics computer simulations are performed to study structure and structural relaxation in the glassforming metallic alloy Al80Ni20 . The interactions between the particles are modeled by an effective potential of the embedded atom type. Our model of Al80Ni20 exhibits chemical short-range order (CSRO) that is reflected in a broad prepeak around a wave number of 1.8Å-1 in the partial static structure factor for the Ni-Ni correlations. The CSRO is due to the preference of Ni atoms to have Al rather than Ni atoms as nearest neighbors. By analyzing incoherent and coherent intermediate scattering functions as well as self-diffusion constants and shear viscosity, we discuss how the chemical ordering is reflected in the dynamics of the deeply undercooled melt. The q dependence of the α relaxation time as well as the Debye-Waller factor for the Al-Al correlations show oscillations at the location of the prepeak in the partial static structure factor for the Ni-Ni correlations. The latter feature of the Debye-Waller factor is well reproduced by a calculation in the framework of the mode coupling theory (MCT) of the glass transition, using the partial static structure factors from the simulation as input. We also check the validity of the Stokes-Einstein-Sutherland formula that relates the self-diffusion coefficients with the shear viscosity. We show that it breaks down already far above the mode coupling critical temperature Tc . The failure of the Stokes-Einstein-Sutherland relation is not related to the specific chemical ordering in Al80Ni20 .

Great improvement in pseudocapacitor properties of nickel hydroxide via simple gold deposition

NASA Astrophysics Data System (ADS)

Kim, Sun-I.; Thiyagarajan, Pradheep; Jang, Ji-Hyun

2014-09-01

In this letter, we report a facile approach to improve the capacitor properties of nickel hydroxide (Ni(OH)2) by simply coating gold nanoparticles (Au NPs) on the surface of Ni(OH)2. Au NP-deposited Ni(OH)2 (Au/Ni(OH)2) has been prepared by application of a conventional colloidal coating of Au NPs on the surface of 3D-Ni(OH)2 synthesized via a hydrothermal method. Compared with pristine Ni(OH)2, Au/Ni(OH)2 shows a 41% enhanced capacitance value, excellent rate capacitance behavior at high current density conditions, and greatly improved cycling stability for supercapacitor applications. The specific capacitance of Au/Ni(OH)2 reached 1927 F g-1 at 1 A g-1, which is close to the theoretical capacitance and retained 66% and 80% of the maximum value at a high current density of 20 A g-1 and 5000 cycles while that of pristine Ni(OH)2 was 1363 F g-1 and significantly decreased to 48% and 30%, respectively, under the same conditions. The outstanding performance of Au/Ni(OH)2 as a supercapacitor is attributed to the presence of metal Au NPs on the surface of semiconductor Ni(OH)2; this permits the creation of virtual 3D conducting networks via metal/semiconductor contact, which induces fast electron and ion transport by acting as a bridge between Ni(OH)2 nanostructures, thus eventually leading to significantly improved electrochemical capacitive behaviors, as confirmed by the EIS and I-V characteristic data.In this letter, we report a facile approach to improve the capacitor properties of nickel hydroxide (Ni(OH)2) by simply coating gold nanoparticles (Au NPs) on the surface of Ni(OH)2. Au NP-deposited Ni(OH)2 (Au/Ni(OH)2) has been prepared by application of a conventional colloidal coating of Au NPs on the surface of 3D-Ni(OH)2 synthesized via a hydrothermal method. Compared with pristine Ni(OH)2, Au/Ni(OH)2 shows a 41% enhanced capacitance value, excellent rate capacitance behavior at high current density conditions, and greatly improved cycling stability for supercapacitor applications. The specific capacitance of Au/Ni(OH)2 reached 1927 F g-1 at 1 A g-1, which is close to the theoretical capacitance and retained 66% and 80% of the maximum value at a high current density of 20 A g-1 and 5000 cycles while that of pristine Ni(OH)2 was 1363 F g-1 and significantly decreased to 48% and 30%, respectively, under the same conditions. The outstanding performance of Au/Ni(OH)2 as a supercapacitor is attributed to the presence of metal Au NPs on the surface of semiconductor Ni(OH)2; this permits the creation of virtual 3D conducting networks via metal/semiconductor contact, which induces fast electron and ion transport by acting as a bridge between Ni(OH)2 nanostructures, thus eventually leading to significantly improved electrochemical capacitive behaviors, as confirmed by the EIS and I-V characteristic data. Electronic supplementary information (ESI) available. See DOI: 10.1039/c4nr02204a

Site preference of alloying elements in DO22-Ni3V phase: Phase-field and first-principles study

NASA Astrophysics Data System (ADS)

Zhang, Ding-Ni; Shangguan, Qian-Qian; Liu, Fu; Zhang, Ming-Yi

2015-07-01

Site preference of alloying elements in DO22-Ni3V phase was investigated using phase-field and first-principles method. The concentrations of alloying elements on sublattices of DO22-Ni3V phase were quantitatively studied using phase-field model based on microscopic diffusion equations. The phase-field computation results demonstrate that the concentration differences of alloying elements on the NiI and NiII site are attributed to the coordination environment difference. Host atoms Ni and substitutional ternary additions Al prefer to occupy NiI site. Antisite atoms V show site preference on the NiII site. Further reason of site preference of alloying elements on the two different Ni sites were studied using first-principles method to calculate the electronic structure of DO22-Ni3V phase. Calculation of density of states, orbitals population and charge population of the optimized Ni3V structure found that the electronic structures of NiI and NiII sites are different. Electronic structure difference, which is caused by coordination environment difference, is the essential reason for site selectivity behaviors of alloying elements on NiI and NiII sites.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Oshima, Masumi; Kin, Tadahiro; Kimura, Atsushi

Multi-step cascades from the {sup 62}Ni(n{sub cold},{gamma}) {sup 63}Ni reaction were studied via a {gamma}-ray spectroscopy method. With a {gamma}-ray detector array multiple {gamma}-ray coincident events were accumulated. By selecting full cascade events from the capture state to the ground state, we have developed a new computer-based level construction method and it is applied to excited level assignment in {sup 63}Ni.

Tuning Surface Electronic Configuration of NiFe LDHs Nanosheets by Introducing Cation Vacancies (Fe or Ni) as Highly Efficient Electrocatalysts for Oxygen Evolution Reaction.

PubMed

Wang, Yanyong; Qiao, Man; Li, Yafei; Wang, Shuangyin

2018-04-01

Intrinsically inferior electrocatalytic activity of NiFe layered double hydroxides (LDHs) nanosheets is considered as a limiting factor to inhibit the electrocatalytic properties for oxygen evolution reaction (OER). Proper defect engineering to tune the surface electronic configuration of electrocatalysts may significantly improve the intrinsic activity. In this work, the selective formation of cation vacancies in NiFe LDHs nanosheets is successfully realized. The as-synthesized NiFe LDHs-V Fe and NiFe LDHs-V Ni electrocatalysts show excellent activity for OER, mainly attributed to the introduction of rich iron or nickel vacancies in NiFe LDHs nanosheets, which efficiently tune the surface electronic structure increasing the adsorbing capacity of OER intermediates. Density functional theory (DFT) computational results also further indicate that the OER catalytic performance of NiFe LDHs can be pronouncedly improved by introducing Fe or Ni vacancies. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Ni-Doping Effects on Oxygen Removal from an Orthorhombic Mo 2C (001) Surface: A Density Functional Theory Study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhou, Mingxia; Cheng, Lei; Choi, Jae-Soon

Density functional theory (DFT) calculations were used in this paper to investigate the effect of Ni dopants on the removal of chemisorbed oxygen (O*) from the Mo-terminated (T Mo) and C-terminated (T C) Mo 2C(001) surfaces. The removal of adsorbed oxygen from the catalytic site is essential to maintain the long-term activity and selectivity of the carbide catalysts in the deoxygenation process related to bio-oil stabilization and upgrading. In this contribution, the computed reaction energetics and reaction barriers of O* removal were compared among undoped and Ni-doped Mo 2C(001) surfaces. The DFT calculations indicate that selected Ni-doped surfaces such asmore » Ni adsorbed on T Mo and T C Mo 2C(001) surfaces enable weaker binding of important reactive intermediates (O*, OH*) compared to the undoped counterparts, which is beneficial for the O* removal from the catalyst surface. This study thus confirms the promoting effect of the Ni dopant on O* removal reaction on the T Mo Mo 2C(001) and T C Mo 2C(001) surfaces. Finally, this computational prediction has been confirmed by the temperature-programmed reduction profiles of Mo 2C and Ni-doped Mo 2C catalysts, which had been passivated and stored in an oxygen environment.« less

Ni-Doping Effects on Oxygen Removal from an Orthorhombic Mo 2C (001) Surface: A Density Functional Theory Study

DOE PAGES

Zhou, Mingxia; Cheng, Lei; Choi, Jae-Soon; ...

2017-12-22

Density functional theory (DFT) calculations were used in this paper to investigate the effect of Ni dopants on the removal of chemisorbed oxygen (O*) from the Mo-terminated (T Mo) and C-terminated (T C) Mo 2C(001) surfaces. The removal of adsorbed oxygen from the catalytic site is essential to maintain the long-term activity and selectivity of the carbide catalysts in the deoxygenation process related to bio-oil stabilization and upgrading. In this contribution, the computed reaction energetics and reaction barriers of O* removal were compared among undoped and Ni-doped Mo 2C(001) surfaces. The DFT calculations indicate that selected Ni-doped surfaces such asmore » Ni adsorbed on T Mo and T C Mo 2C(001) surfaces enable weaker binding of important reactive intermediates (O*, OH*) compared to the undoped counterparts, which is beneficial for the O* removal from the catalyst surface. This study thus confirms the promoting effect of the Ni dopant on O* removal reaction on the T Mo Mo 2C(001) and T C Mo 2C(001) surfaces. Finally, this computational prediction has been confirmed by the temperature-programmed reduction profiles of Mo 2C and Ni-doped Mo 2C catalysts, which had been passivated and stored in an oxygen environment.« less

N-doped carbon@Ni-Al2O3 nanosheet array@graphene oxide composite as an electrocatalyst for hydrogen evolution reaction in alkaline medium

NASA Astrophysics Data System (ADS)

Wang, Juan; Qiu, Tian; Chen, Xu; Lu, Yanluo; Yang, Wensheng

2015-10-01

An NiAl-layered double-hydroxide (NiAl-LDH) nanosheet array is grown on a graphene oxide (GO) substrate (NiAl-LDH@GO) by the hydrothermal method. The NiAl-LDH@GO is used as the precursor to synthetize an N-doped carbon@Ni-Al2O3 nanosheet array@GO composite (N-C@Ni-Al2O3@GO) by coating with dopamine followed by calcination. The N-C@Ni-Al2O3@GO is used as a non-noble metal electrocatalyst for hydrogen evolution reaction in alkaline medium, and exhibits high electrocatalytic activity with low onset overpotential (-75 mV). The improved electrocatalytic performance of N-C@Ni-Al2O3@GO arises from its intrinsic features. First, it has a high specific surface area with the Ni nanoparticles in the composite dispersed well and the sizes of Ni nanoparticles are small, which lead to the exposure of more active sites for electrocatalysis. Second, there is a synergistic effect between the Ni nanoparticles and the N-C coating layer, which is beneficial to reduce the activation energy of the Volmer step and improve the electrocatalytic activity. Third, the N-C coating layer and the XC-72 additive can form an electrically conductive network, which serves as a bridge for the transfer of electrons from the electrode to the Ni nanoparticles.

Fabrication process and electromagnetic wave absorption characterization of a CNT/Ni/epoxy nanocomposite.

PubMed

Ryu, Seongwoo; Mo, Chan Bin; Lee, Haeshin; Hong, Soon Hyung

2013-11-01

Since carbon nanotube (CNT) was first discovered in 1991, it has been considered as a viable type of conductive filler for electromagnetic wave absorption materials in the GHz range. In this paper, pearl-necklace-structure CNT/Ni nano-powders were fabricated by a polyol process as conductive fillers. Compared to synthesized CNT, pearl-necklace Ni-decorated CNT increased the electrical conductivity by an order of 1 due to the enhancement of the Ni-conductive network. Moreover, the decorated Ni particles prevented the agglomeration of CNTs by counterbalancing the Van der Walls interaction between the CNTs. A CNT/Ni nanocomposite showed a homogeneous dispersion in an epoxy-based matrix. This enhanced physical morphology and electrical properties lead to an increase in the loss tangent and reflection loss in the CNT/Ni/Epoxy nanocomposite compared to these characteristics of a CNT/Epoxy nanocomposite in range of 8-12 GHz. The electromagnetic wave absorption properties of CNT/Ni/epoxy nanocomposites will provide enormous opportunities for electronic applications where lightweight EMI shielding or electro-magnetic wave absorption properties are necessary.

Preparation and electrochemical characteristics of porous hollow spheres of NiO nanosheets as electrodes of supercapacitors

NASA Astrophysics Data System (ADS)

Yu, Wei; Jiang, Xinbing; Ding, Shujiang; Li, Ben Q.

2014-06-01

Porous hollow nanospheres (or spherical shells) made of NiO nanosheets are synthesized and tested for the electrochemical performance of the electrodes made of these materials for supercapacitors. Preparation of the NiO sheet hollow spheres starts with synthesis of polystyrene nanospheres with carboxyl groups (CPS), followed by a two-step activation procedure and the subsequent nucleation and growth by electroless deposition of Ni on the CPS core to obtain CPS@Ni core-shell nanoparticles. The CPS core is eliminated and metallic Ni nanoshell is converted into NiO by calcinations at high temperatures. The material properties of as-prepared hollow NiO nanospheres are characterized by TEM, XRD and N2-absorption measurements. The electrochemical characteristics of the electrodes made of these nanostructured NiO materials are determined by the CV and galvanostatic measurements. These electrochemical tests indicate that electrodes made of the NiO nanosheet hollow spheres exhibit an improved reversible capacitance of 600 F g-1 after 1000 cycles at a high current density of 10 A g-1. It is believed that the good electrochemical performance of these electrodes is attributed to the improved OH- transport in the porous network structures associated with the hollow spheres of randomly oriented NiO nanosheets.

Mining the Mind Research Network: A Novel Framework for Exploring Large Scale, Heterogeneous Translational Neuroscience Research Data Sources

PubMed Central

Bockholt, Henry J.; Scully, Mark; Courtney, William; Rachakonda, Srinivas; Scott, Adam; Caprihan, Arvind; Fries, Jill; Kalyanam, Ravi; Segall, Judith M.; de la Garza, Raul; Lane, Susan; Calhoun, Vince D.

2009-01-01

A neuroinformatics (NI) system is critical to brain imaging research in order to shorten the time between study conception and results. Such a NI system is required to scale well when large numbers of subjects are studied. Further, when multiple sites participate in research projects organizational issues become increasingly difficult. Optimized NI applications mitigate these problems. Additionally, NI software enables coordination across multiple studies, leveraging advantages potentially leading to exponential research discoveries. The web-based, Mind Research Network (MRN), database system has been designed and improved through our experience with 200 research studies and 250 researchers from seven different institutions. The MRN tools permit the collection, management, reporting and efficient use of large scale, heterogeneous data sources, e.g., multiple institutions, multiple principal investigators, multiple research programs and studies, and multimodal acquisitions. We have collected and analyzed data sets on thousands of research participants and have set up a framework to automatically analyze the data, thereby making efficient, practical data mining of this vast resource possible. This paper presents a comprehensive framework for capturing and analyzing heterogeneous neuroscience research data sources that has been fully optimized for end-users to perform novel data mining. PMID:20461147

Molecule-based magnets formed by bimetallic three-dimensional oxalate networks and chiral tris(bipyridyl) complex cations. The series [ZII(bpy)3][ClO4][MIICrIII(ox)3] (ZII = Ru, Fe, Co, and Ni; MII = Mn, Fe, Co, Ni, Cu, and Zn; ox = oxalate dianion).

PubMed

Coronado, E; Galán-Mascarós, J R; Gómez-García, C J; Martínez-Agudo, J M

2001-01-01

The synthesis, structure, and physical properties of the series of molecular magnets formulated as [ZII(bpy)3][ClO4][MIICrIII(ox)3] (ZII = Ru, Fe, Co, and Ni; MII = Mn, Fe, Co, Ni, Cu, and Zn; ox = oxalate dianion) are presented. All the compounds are isostructural to the [Ru(bpy)3][ClO4][MnCr(ox)3] member whose structure (cubic space group P4(1)32 with a = 15.506(2) A, Z = 4) consists of a three-dimensional bimetallic network formed by alternating MII and CrIII ions connected by oxalate anions. The identical chirality (lambda in the solved crystal) of all the metallic centers determines the 3D chiral structure adopted by these compounds. The anionic 3D sublattice leaves some holes where the chiral [Z(bpy)3]2+ and ClO4- counterions are located. These compounds behave as soft ferromagnets with ordering temperatures up to 6.6 K and coercive fields up to 8 mT.

Prediction of thermal conductivity of polyvinylpyrrolidone (PVP) electrospun nanocomposite fibers using artificial neural network and prey-predator algorithm.

PubMed

Khan, Waseem S; Hamadneh, Nawaf N; Khan, Waqar A

2017-01-01

In this study, multilayer perception neural network (MLPNN) was employed to predict thermal conductivity of PVP electrospun nanocomposite fibers with multiwalled carbon nanotubes (MWCNTs) and Nickel Zinc ferrites [(Ni0.6Zn0.4) Fe2O4]. This is the second attempt on the application of MLPNN with prey predator algorithm for the prediction of thermal conductivity of PVP electrospun nanocomposite fibers. The prey predator algorithm was used to train the neural networks to find the best models. The best models have the minimal of sum squared error between the experimental testing data and the corresponding models results. The minimal error was found to be 0.0028 for MWCNTs model and 0.00199 for Ni-Zn ferrites model. The predicted artificial neural networks (ANNs) responses were analyzed statistically using z-test, correlation coefficient, and the error functions for both inclusions. The predicted ANN responses for PVP electrospun nanocomposite fibers were compared with the experimental data and were found in good agreement.

Energetics of Single Substitutional Impurities in NiTi

NASA Technical Reports Server (NTRS)

Good, Brian S.; Noebe, Ronald

2003-01-01

Shape-memory alloys are of considerable current interest, with applications ranging from stents to Mars rover components. In this work, we present results on the energetics of single substitutional impurities in B2 NiTi. Specifically, energies of Pd, Pt, Zr and Hf impurities at both Ni and Ti sites are computed. All energies are computed using the CASTEP ab initio code, and, for comparison, using the quantum approximate energy method of Bozzolo, Ferrante and Smith. Atomistic relaxation in the vicinity of the impurities is investigated via quantum approximate Monte Carlo simulation, and in cases where the relaxation is found to be important, the resulting relaxations are applied to the ab initio calculations. We compare our results with available experimental work.

Reaction of propane with the ordered NiO/Rh(1 1 1) studied by XPS and LEISS

NASA Astrophysics Data System (ADS)

Zhang, Hong; Wang, Wenyi; Chen, Mingshu; Wan, Huilin

2018-05-01

Nickel oxide has been reported to be an efficient catalyst for oxidative dehydrogenation of propane (ODP) to propene at low temperature. In this paper, ultrathin NiO films with various thickness were prepared on a Rh(1 1 1) surface and characterized by X-ray photoemission spectroscopy (XPS) and Low-energy ion scattering spectroscopy (LEISS). Results show that NiO forms a two-dimensional (2D) network with a O-Ni-O structure at submonolayer coverages, and a bulk-like NiO at multilayer coverages. The submonolayer NiO films are less stable than the thick ones when annealed in ultra-high vacuum (UHV) due to the strong interaction with the Rh substrate. Propane was dosed onto the model surfaces at different temperatures to investigate the activation of propane and reactivity of NiO films with propane. The reactions of propane with the thin and thick NiO films are significantly different. Propane activates on the O defect sites for the thick NiO films, whereas activation occurs on the interface of nickel oxide and substrate for the thin films with a higher activity.

Effect of Ni content on the morphological evolution of Ni-YSZ solid oxide fuel cell electrodes

NASA Astrophysics Data System (ADS)

Chen-Wiegart, Yu-chen Karen; Kennouche, David; Scott Cronin, J.; Barnett, Scott A.; Wang, Jun

2016-02-01

The coarsening of Ni in Ni-yttria-stabilized zirconia (YSZ) anodes is a potential cause of long term solid oxide fuel cells (SOFC) performance degradation. The specifics of the Ni-YSZ structure—including Ni/YSZ ratio, porosity, and particle size distributions—are normally selected to minimize anode polarization resistance, but they also impact long-term stability. A better understanding of how these factors influence long-term stability is important for designing more durable anodes. The effect of structural details, e.g., Ni-YSZ ratio, on Ni coarsening has not been quantified. Furthermore, prior measurements have been done by comparing evolved structures with control samples, such that sample-to-sample variations introduce errors. Here, we report a four dimensional (three spatial dimensions and time) study of Ni coarsening in Ni-YSZ anode functional layers with different Ni/YSZ ratios, using synchrotron x-ray nano-tomography. The continuous structural evolution was observed and analyzed at sub-100 nm resolution. It is shown quantitatively that increasing the Ni/YSZ ratio increases the Ni coarsening rate. This is due to both increased pore volume and a decrease in the YSZ volume fraction, such that there is more free volume and a less obtrusive YSZ network, both of which allow greater Ni coarsening. The results are shown to be in good agreement with a power-law coarsening model. The finding is critical for informing the design of SOFC electrode microstructures that limit coarsening and performance degradation.

A Threonine Stabilizes the NiC and NiR Catalytic Intermediates of [NiFe]-hydrogenase*

PubMed Central

Abou-Hamdan, Abbas; Ceccaldi, Pierre; Lebrette, Hugo; Gutiérrez-Sanz, Oscar; Richaud, Pierre; Cournac, Laurent; Guigliarelli, Bruno; De Lacey, Antonio L.; Léger, Christophe; Volbeda, Anne; Burlat, Bénédicte; Dementin, Sébastien

2015-01-01

The heterodimeric [NiFe] hydrogenase from Desulfovibrio fructosovorans catalyzes the reversible oxidation of H2 into protons and electrons. The catalytic intermediates have been attributed to forms of the active site (NiSI, NiR, and NiC) detected using spectroscopic methods under potentiometric but non-catalytic conditions. Here, we produced variants by replacing the conserved Thr-18 residue in the small subunit with Ser, Val, Gln, Gly, or Asp, and we analyzed the effects of these mutations on the kinetic (H2 oxidation, H2 production, and H/D exchange), spectroscopic (IR, EPR), and structural properties of the enzyme. The mutations disrupt the H-bond network in the crystals and have a strong effect on H2 oxidation and H2 production turnover rates. However, the absence of correlation between activity and rate of H/D exchange in the series of variants suggests that the alcoholic group of Thr-18 is not necessarily a proton relay. Instead, the correlation between H2 oxidation and production activity and the detection of the NiC species in reduced samples confirms that NiC is a catalytic intermediate and suggests that Thr-18 is important to stabilize the local protein structure of the active site ensuring fast NiSI-NiC-NiR interconversions during H2 oxidation/production. PMID:25666617

A threonine stabilizes the NiC and NiR catalytic intermediates of [NiFe]-hydrogenase.

PubMed

Abou-Hamdan, Abbas; Ceccaldi, Pierre; Lebrette, Hugo; Gutiérrez-Sanz, Oscar; Richaud, Pierre; Cournac, Laurent; Guigliarelli, Bruno; De Lacey, Antonio L; Léger, Christophe; Volbeda, Anne; Burlat, Bénédicte; Dementin, Sébastien

2015-03-27

The heterodimeric [NiFe] hydrogenase from Desulfovibrio fructosovorans catalyzes the reversible oxidation of H2 into protons and electrons. The catalytic intermediates have been attributed to forms of the active site (NiSI, NiR, and NiC) detected using spectroscopic methods under potentiometric but non-catalytic conditions. Here, we produced variants by replacing the conserved Thr-18 residue in the small subunit with Ser, Val, Gln, Gly, or Asp, and we analyzed the effects of these mutations on the kinetic (H2 oxidation, H2 production, and H/D exchange), spectroscopic (IR, EPR), and structural properties of the enzyme. The mutations disrupt the H-bond network in the crystals and have a strong effect on H2 oxidation and H2 production turnover rates. However, the absence of correlation between activity and rate of H/D exchange in the series of variants suggests that the alcoholic group of Thr-18 is not necessarily a proton relay. Instead, the correlation between H2 oxidation and production activity and the detection of the NiC species in reduced samples confirms that NiC is a catalytic intermediate and suggests that Thr-18 is important to stabilize the local protein structure of the active site ensuring fast NiSI-NiC-NiR interconversions during H2 oxidation/production. © 2015 by The American Society for Biochemistry and Molecular Biology, Inc.

Thermodynamic description of multicomponent nickel-base superalloys containing aluminum, chromium, ruthenium and platinum: A computational thermodynamic approach coupled with experiments

NASA Astrophysics Data System (ADS)

Zhu, Jun

Ru and Pt are candidate additional component for improving the high temperature properties of Ni-base superalloys. A thermodynamic description of the Ni-Al-Cr-Ru-Pt system, serving as an essential knowledge base for better alloy design and processing control, was developed in the present study by means of thermodynamic modeling coupled with experimental investigations of phase equilibria. To deal with the order/disorder transition occurring in the Ni-base superalloys, a physical sound model, Cluster/Site Approximation (CSA) was used to describe the fcc phases. The CSA offers computational advantages, without loss of accuracy, over the Cluster Variation Method (CVM) in the calculation of multicomponent phase diagrams. It has been successfully applied to fcc phases in calculating technologically important Ni-Al-Cr phase diagrams. Our effort in this study focused on the two key ternary systems: Ni-Al-Ru and Ni-Al-Pt. The CSA calculated Ni-Al-Ru ternary phase diagrams are in good agreement with the experimental results in the literature and from the current study. A thermodynamic description of quaternary Ni-Al-Cr-Ru was obtained based on the descriptions of the lower order systems and the calculated results agree with experimental data available in literature and in the current study. The Ni-Al-Pt system was thermodynamically modeled based on the limited experimental data available in the literature and obtained from the current study. With the help of the preliminary description, a number of alloy compositions were selected for further investigation. The information obtained was used to improve the current modeling. A thermodynamic description of the Ni-Al-Cr-Pt quaternary was then obtained via extrapolation from its constituent lower order systems. The thermodynamic description for Ni-base superalloy containing Al, Cr, Ru and Pt was obtained via extrapolation. It is believed to be reliable and useful to guide the alloy design and further experimental investigation.

Clinical impact of (11)C-Pittsburgh compound-B positron emission tomography carried out in addition to magnetic resonance imaging and single-photon emission computed tomography on the diagnosis of Alzheimer's disease in patients with dementia and mild cognitive impairment.

PubMed

Omachi, Yoshie; Ito, Kimiteru; Arima, Kunimasa; Matsuda, Hiroshi; Nakata, Yasuhiro; Sakata, Masuhiro; Sato, Noriko; Nakagome, Kazuyuki; Motohashi, Nobutaka

2015-12-01

The purpose of this study was to evaluate the clinical impact of addition of [(11)C]Pittsburgh compound-B positron emission tomography ((11)C-PiB PET) on routine clinical diagnosis of Alzheimer's disease (AD) dementia and mild cognitive impairment (MCI), and to assess diagnostic agreement between clinical criteria and research criteria of the National Institute on Aging-Alzheimer's Association. The diagnosis in 85 patients was made according to clinical criteria. Imaging examinations, including both magnetic resonance imaging and single-photon emission computed tomography/computed tomography to identify neuronal injury (NI), and (11)C-PiB PET to identify amyloid were performed, and all subjects were re-categorized according to the research criteria. Among 40 patients with probable AD dementia (ProAD), 37 were NI-positive, 29 were (11)C-PiB-positive, and 27 who were both NI- and (11C-PiB-positive were categorized as having 'ProAD dementia with a high level of evidence of the AD pathophysiological process'. Among 20 patients with possible AD dementia (PosAD), 17 were NI-positive, and six who were both NI- and (11)C-PiB-positive were categorized as having 'PosAD with evidence of the AD pathophysiological process'. Among 25 patients with MCI, 18 were NI-positive, 13 were (11)C-PiB-positive, and 10 who were both NI- and (11)C-PiB-positive were categorized as having 'MCI due to AD-high likelihood'. Diagnostic concordance between clinical criteria and research criteria may not be high in this study. (11)C-PiB PET may be of value in making the diagnosis of dementia and MCI in cases with high diagnostic uncertainty. © 2015 The Authors. Psychiatry and Clinical Neurosciences © 2015 Japanese Society of Psychiatry and Neurology.

Effect of Ni content on the morphological evolution of Ni-YSZ solid oxide fuel cell electrodes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen-Wiegart, Yu-chen Karen; Kennouche, David; Scott Cronin, J.

2016-02-22

The coarsening of Ni in Ni–yttria-stabilized zirconia (YSZ) anodes is a potential cause of long term solid oxide fuel cells (SOFC) performance degradation. The specifics of the Ni-YSZ structure—including Ni/YSZ ratio, porosity, and particle size distributions—are normally selected to minimize anode polarization resistance, but they also impact long-term stability. A better understanding of how these factors influence long-term stability is important for designing more durable anodes. The effect of structural details, e.g., Ni-YSZ ratio, on Ni coarsening has not been quantified. Furthermore, prior measurements have been done by comparing evolved structures with control samples, such that sample-to-sample variations introduce errors.more » Here, we report a four dimensional (three spatial dimensions and time) study of Ni coarsening in Ni-YSZ anode functional layers with different Ni/YSZ ratios, using synchrotron x-ray nano-tomography. The continuous structural evolution was observed and analyzed at sub-100 nm resolution. It is shown quantitatively that increasing the Ni/YSZ ratio increases the Ni coarsening rate. This is due to both increased pore volume and a decrease in the YSZ volume fraction, such that there is more free volume and a less obtrusive YSZ network, both of which allow greater Ni coarsening. The results are shown to be in good agreement with a power-law coarsening model. The finding is critical for informing the design of SOFC electrode microstructures that limit coarsening and performance degradation.« less

The underlying biological mechanisms of biocompatibility differences between bare and TiN-coated NiTi alloys.

PubMed

Lifeng, Zhao; Yan, Hong; Dayun, Yang; Xiaoying, Lü; Tingfei, Xi; Deyuan, Zhang; Ying, Hong; Jinfeng, Yuan

2011-04-01

TiN coating has been demonstrated to improve the biocompatibility of bare NiTi alloys; however, essential biocompatibility differences between NiTi alloys before and after TiN coating are not known so far. In this study, to explore the underlying biological mechanisms of biocompatibility differences between them, the changes of bare and TiN-coated NiTi alloys in surface chemical composition, morphology, hydrophilicity, Ni ions release, cytotoxicity, apoptosis, and gene expression profiles were compared using energy-dispersive spectroscopy, scanning electron microscopy, contact angle, surface energy, Ni ions release analysis, the methylthiazoltetrazolium (MTT) method, flow cytometry and microarray methods, respectively. Pathways binding to networks and real-time polymerase chain reaction (PCR) were employed to analyze and validate the microarray data, respectively. It was found that, compared with the bare NiTi alloys, TiN coating significantly decreased Ni ions content on the surfaces of the NiTi alloys and reduced the release of Ni ions from the alloys, attenuated the inhibition of Ni ions to the expression of genes associated with anti-inflammatory, and also suppressed the promotion of Ni ions to the expression of apoptosis-related genes. Moreover, TiN coating distinctly improved the hydrophilicity and uniformity of the surfaces of the NiTi alloys, and contributed to the expression of genes participating in cell adhesion and other physiological activities. These results indicate that the TiN-coated NiTi alloys will help overcome the shortcomings of NiTi alloys used in clinical application currently, and can be expected to be a replacement of biomaterials for a medical device field.

Development of Computational Tools for Modeling Thermal and Radiation Effects on Grain Boundary Segregation and Precipitation in Fe-Cr-Ni-based Alloys

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, Ying

This work aims at developing computational tools for modeling thermal and radiation effects on solute segregation at grain boundaries (GBs) and precipitation. This report described two major efforts. One is the development of computational tools on integrated modeling of thermal equilibrium segregation (TES) and radiation-induced segregation (RIS), from which synergistic effects of thermal and radiation, pre-existing GB segregation have been taken into consideration. This integrated modeling was used in describing the Cr and Ni segregation in the Fe-Cr-Ni alloys. The other effort is thermodynamic modeling on the Fe-Cr-Ni-Mo system which includes the major alloying elements in the investigated alloys inmore » the Advanced Radiation Resistant Materials (ARRM) program. Through thermodynamic calculation, we provide baseline thermodynamic stability of the hardening phase Ni2(Cr,Mo) in selected Ni-based super alloys, and contribute knowledge on mechanistic understanding on the formation of Ni2(Cr,Mo) in the irradiated materials. The major outcomes from this work are listed in the following: 1) Under the simultaneous thermal and irradiation conditions, radiation-induced segregation played a dominant role in the GB segregation. The pre-existing GB segregation only affects the subsequent radiation-induced segregation in the short time. For the same element, the segregation tendency of Cr and Ni due to TES is opposite to it from RIS. The opposite tendency can lead to the formation of W-shape profile. These findings are consistent with literature observation of the transitory W-shape profile. 2) While TES only affects the distance of one or two atomic layers from GBs, the RIS can affect a broader distance from GB. Therefore, the W-shape due to pre-existing GB segregation is much narrower than that due to composition gradient formed during the transient state. Considering the measurement resolution of Auger or STEM analysis, the segregation tendency due to RIS should play a dominant role in the measured values. However, The GB segregation due to pre-existing GB segregation may affect the chemical potential of element at GB, and subsequently the corrosion resistance. 3) Based on the newly developed thermodynamic database of Fe-Cr-Ni-Mo, we predicted the Ni2(Cr,Mo) as a thermodynamically stable phase in all investigated low Fe-content Ni-based alloys. The calculated phase amount decreases with the increasing Fe content, being consistent with that observed in the irradiated materials. 4) The formation of the Ni2(Cr,Mo) phase in irradiated materials is due to irradiation enhanced diffusion. The calculated equilibrium Ni2(Cr,Mo) amount is more than that observed in the irradiated materials, suggesting that the amount of Ni2(Cr,Mo) is likely to increase more with further irradiation.« less

Understanding of the Elemental Diffusion Behavior in Concentrated Solid Solution Alloys

DOE PAGES

Zhang, Chuan; Zhang, Fan; Jin, Ke; ...

2017-07-13

As one of the core effects on the high-temperature structural stability, the so-called “sluggish diffusion effect” in high-entropy alloy (HEA) has attracted much attention. Experimental investigations on the diffusion kinetics have been carried out in a few HEA systems, such as Al-Co-Cr-Fe-Ni and Co-Cr-Fe-Mn-Ni. However, the mechanisms behind this effect remain unclear. To better understand the diffusion kinetics of the HEAs, a combined computational/experimental approach is employed in the current study. In the present work, a self-consistent atomic mobility database is developed for the face-centered cubic (fcc) phase of the Co-Cr-Fe-Mn-Ni quinary system. The simulated diffusion coefficients and concentration profilesmore » using this database can well describe the experimental data both from this work and the literatures. The validated mobility database is then used to calculate the tracer diffusion coefficients of Ni in the subsystems of the Co-Cr-Fe-Mn-Ni system with equiatomic ratios. The comparisons of these calculated diffusion coefficients reveal that the diffusion of Ni is not inevitably more sluggish with increasing number of components in the subsystem even with homologous temperature. Taking advantage of computational thermodynamics, the diffusivities of alloying elements with composition and/or temperature are also calculated. Furthermore, these calculations provide us an overall picture of the diffusion kinetics within the Co-Cr-Fe-Mn-Ni system.« less

Neuroimaging Data Sharing on the Neuroinformatics Database Platform

PubMed Central

Book, Gregory A; Stevens, Michael; Assaf, Michal; Glahn, David; Pearlson, Godfrey D

2015-01-01

We describe the Neuroinformatics Database (NiDB), an open-source database platform for archiving, analysis, and sharing of neuroimaging data. Data from the multi-site projects Autism Brain Imaging Data Exchange (ABIDE), Bipolar-Schizophrenia Network on Intermediate Phenotypes parts one and two (B-SNIP1, B-SNIP2), and Monetary Incentive Delay task (MID) are available for download from the public instance of NiDB, with more projects sharing data as it becomes available. As demonstrated by making several large datasets available, NiDB is an extensible platform appropriately suited to archive and distribute shared neuroimaging data. PMID:25888923

Ni Foam-Ni3 S2 @Ni(OH)2 -Graphene Sandwich Structure Electrode Materials: Facile Synthesis and High Supercapacitor Performance.

PubMed

Wang, Xiaobing; Hu, Jiangjiang; Su, Yichang; Hao, Jin; Liu, Fanggang; Han, Shuang; An, Jian; Lian, Jianshe

2017-03-23

A novel Ni foam-Ni 3 S 2 @Ni(OH) 2 -graphene sandwich-structured electrode (NF-NN-G) with high areal mass loading (8.33 mg cm -2 ) has been developed by sulfidation and hydrolysis reactions. The conductivity of Ni 3 S 2 and Ni(OH) 2 were both improved. The upper layer of Ni(OH) 2 , covered with a thin graphene film, is formed in situ from the surface of the lower layer of Ni 3 S 2 , whereas the Ni 3 S 2 grown on Ni foam substrate mainly acts as a rough support bridging the Ni(OH) 2 and Ni foam. The graphene stabilized the Ni(OH) 2 and the electrochemical properties were effectively enhanced. The as-synthesized NF-NN-G-5mg electrode shows a high specific capacitance (2258 F g -1 at 1 A g -1 or 18.81 F cm -2 at 8.33 mA cm -2 ) and an outstanding rate property (1010 F g -1 at 20 Ag -1 or 8.413 F cm -2 at 166.6 mA cm -2 ). This result is around double the capacitance achieved in previous research on Ni 3 S 2 @Ni(OH) 2 /3DGN composites (3DGN=three-dimensional graphene network). In addition, the as-fabricated NF-NN-G-5mg composite electrode has an excellent cycle life with no capacitance loss after 3000 cycles, indicating a potential application as an efficient electrode. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

High temperature calorimetric studies of heat of solution of NiO, CuO, La2O3, TiO2, HfO2 in sodium silicate liquids

NASA Astrophysics Data System (ADS)

Linard, Yannick; Wilding, Martin C.; Navrotsky, Alexandra

2008-01-01

The enthalpies of solution of La2O3, TiO2, HfO2, NiO and CuO were measured in sodium silicate melts at high temperature. When the heat of fusion was available, we derived the corresponding liquid-liquid enthalpies of mixing. These data, combined with previously published work, provide insight into the speciation reactions in sodium silicate melts. The heat of solution of La2O3 in these silicate solvents is strongly exothermic and varies little with La2O3 concentration. The variation of heat of solution with composition of the liquid reflects the ability of La(III) to perturb the transient silicate framework and compete with other cations for oxygen. The enthalpy of solution of TiO2 is temperature-dependent and indicates that the formation of Na-O-Si species is favored over Na-O-Ti at low temperature. The speciation reactions can be interpreted in terms of recent spectroscopic studies of titanium-bearing melts which identify a dual role of Ti4+ as both a network-former end network-modifier. The heats of solution of oxides of transition elements (Ni and Cu) are endothermic, concentration-dependent and reach a maximum with concentration. These indicate a charge balanced substitution which diminishes the network modifying role of Na+ by addition of Ni2+ or Cu2+. The transition metal is believed to be in tetrahedral coordination, charge balanced by the sodium cation in the melts.

Two interpenetrating Cu{sup II}/Ni{sup II}-coordinated polymers based on an unsymmetrical bifunctional N/O-tectonic: Syntheses, structures and magnetic properties

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Yong-Liang; Department of Chemistry and Chemical Engineering, Shaanxi Key Laboratory of Comprehensive Utilization of Tailings Resources, Shang Luo University, Shang Luo 726000; Wu, Ya-Pan

2015-03-15

Two new interpenetrating Cu{sup II}/Ni{sup II} coordination polymers, based on a unsymmetrical bifunctional N/O-tectonic 3-(pyrid-4′-yl)-5-(4″-carbonylphenyl)-1,2,4-triazolyl (H{sub 2}pycz), ([Cu-(Hpycz){sub 2}]·2H{sub 2}O){sub n} (1) and ([Ni(Hpycz){sub 2}]·H{sub 2}O){sub n} (2), have been solvothermally synthesized and structure characterization. Single crystal X-ray analysis indicates that compound 1 shows 2-fold parallel interpenetrated 4{sup 4}-sql layers with the same handedness. The overall structure of 1 is achiral—in each layer of doubly interpenetrating nets, the two individual nets have the opposite handedness to the corresponding nets in the adjoining layers—while 2 features a rare 8-fold interpenetrating 6{sup 6}-dia network that belongs to class IIIa interpenetration. In addition,more » compounds 1 and 2 both show similar paramagnetic characteristic properties. - Graphical abstract: Two new Cu(II)/Ni(II) coordination polymers present 2D parallel 2-fold interpenetrated 4{sup 4}-sql layers and a rare 3D 8-fold interpenetrating 6{sup 6}-dia network. In addition, magnetic susceptibility measurements show similar paramagnetic characteristic for two complexes. - Highlights: • A new unsymmetrical bifunctional N/O-tectonic as 4-connected spacer. • A 2-fold parallel interpenetrated sql layer with the same handedness. • A rare 8-fold interpenetrating dia network (class IIIa)« less

Calculation of the Curie temperature of Ni using first principles based Wang-Landau Monte-Carlo

NASA Astrophysics Data System (ADS)

Eisenbach, Markus; Yin, Junqi; Li, Ying Wai; Nicholson, Don

2015-03-01

We combine constrained first principles density functional with a Wang-Landau Monte Carlo algorithm to calculate the Curie temperature of Ni. Mapping the magnetic interactions in Ni onto a Heisenberg like model to underestimates the Curie temperature. Using a model we show that the addition of the magnitude of the local magnetic moments can account for the difference in the calculated Curie temperature. For ab initio calculations, we have extended our Locally Selfconsistent Multiple Scattering (LSMS) code to constrain the magnitude of the local moments in addition to their direction and apply the Replica Exchange Wang-Landau method to sample the larger phase space efficiently to investigate Ni where the fluctuation in the magnitude of the local magnetic moments is of importance equal to their directional fluctuations. We will present our results for Ni where we compare calculations that consider only the moment directions and those including fluctuations of the magnetic moment magnitude on the Curie temperature. This research was sponsored by the Department of Energy, Offices of Basic Energy Science and Advanced Computing. We used Oak Ridge Leadership Computing Facility resources at Oak Ridge National Laboratory, supported by US DOE under contract DE-AC05-00OR22725.

Nanophase-separated Ni3Nb as an automobile exhaust catalyst† †Electronic supplementary information (ESI) available: Demonstration procedure, experimental and characterization details. See DOI: 10.1039/c6sc05473k Click here for additional data file. Click here for additional data file.

PubMed Central

Tanabe, Toyokazu; Imai, Tsubasa; Tokunaga, Tomoharu; Arai, Shigeo; Yamamoto, Yuta; Ueda, Shigenori; Ramesh, Gubbala V.; Nagao, Satoshi; Hirata, Hirohito; Matsumoto, Shin-ichi

2017-01-01

Catalytic remediation of automobile exhaust has relied on precious metals (PMs) including platinum (Pt). Herein, we report that an intermetallic phase of Ni and niobium (Nb) (i.e., Ni3Nb) exhibits a significantly higher activity than that of Pt for the remediation of the most toxic gas in exhaust (i.e., nitrogen monoxide (NO)) in the presence of carbon monoxide (CO). When subjected to the exhaust-remediation atmosphere, Ni3Nb spontaneously evolves into a catalytically active nanophase-separated structure consisting of filamentous Ni networks (thickness < 10 nm) that are incorporated in a niobium oxide matrix (i.e., NbOx (x < 5/2)). The exposure of the filamentous Ni promotes NO dissociation, CO oxidation and N2 generation, and the NbOx matrix absorbs excessive nitrogen adatoms to retain the active Ni0 sites at the metal/oxide interface. Furthermore, the NbOx matrix immobilizes the filamentous Ni at elevated temperatures to produce long-term and stable catalytic performance over hundreds of hours. PMID:28507707

Self-assembled NiFe2O4/carbon nanotubes sponge for enhanced glucose biosensing application

NASA Astrophysics Data System (ADS)

Li, Yingchun; Zhao, Minggang; Chen, Jing; Fan, Sisi; Liang, Jingjing; Ding, Longjiang; Chen, Shougang

2016-01-01

In this work, self-assembled NiFe2O4/carbon nanotubes (CNTs) sponge was prepared by ice-templating method. The device synergized the advantageous features of both the 3D porous nanostructure and the catalytic properties of CNTs with GOx and NiFe2O4 nanoparticles. The porous network construction of the NiFe2O4/CNTs sheets offered enlarged specific surface for GOx immobilization and opened channels for facilitating the electrons transport and reactants diffusion. With the help of the abnormal-valence elements Ni and Fe, double catalysis has happened and the enhanced glucose biosensing performance has been achieved. The fabricated glucose biosensor exhibited two large linear ranges (0-3.0 and 3.2-12.4 mM) and distinct sensitivities (84.1 and 24.6 μA mM-1 cm-2).

Analysis of Oceans' Influence on Spring Time Rainfall Variability Over Southeastern South America during the 20th Century

NASA Astrophysics Data System (ADS)

Martín, Verónica; Barreiro, Marcelo

2015-04-01

Southeastern South America (SESA) rainfall presents large variability from interannual to multidecadal times scales and is influenced by the tropical Pacific, Atlantic and Indian oceans. At the same time, these tropical oceans interact with each other inducing sea surface temperature anomalies in remote basins through atmospheric and oceanic teleconnections. In this study we employ a tool from complex networks to analyze the collective influence of the three tropical oceans on austral spring rainfall variability over SESA during the 20th century. To do so we construct a climate network considering as nodes the observed Niño3.4, Tropical North Atlantic (TNA), and Indian Ocean Dipole (IOD) indices, together with an observed or simulated precipitation (PCP) index over SESA. The mean network distance is considered as a measure of synchronization among all these phenomena during the 20th century. The approach allowed to uncover large interannual and interdecadal variability in the interaction among nodes. In particular, there are two main synchronization periods characterized by different interactions among the oceanic and precipitation nodes. Whereas in the '30s El Niño and the TNA were the main tropical oceanic phenomena that influenced SESA precipitation variability, during the '70s they were El Niño and the IOD. Simulations with an Atmospheric General Circulation Model reproduced the overall behavior of the collective influence of the tropical oceans on rainfall over SESA, and allowed to study the circulation anomalies that characterized the synchronization periods. In agreement with previous studies, the influence of El Niño on SESA precipitation variability might be understood through an increase of the northerly transport of moisture in lower levels and advection of cyclonic vorticity in upper levels. On the other hand, the interaction between the IOD and PCP can be interpreted in two possible ways. One possibility is that both nodes (IOD and PCP) are forced by El Niño. Another possibility is that the Indian Ocean warming influences rainfall over Southeastern South America through the eastward propagation of Rossby waves as suggested previously. Finally, the influence of TNA on SESA precipitation persists even when El Niño signal is removed, suggesting that SST anomalies in the tropical north Atlantic can directly influence SESA precipitation and further studies are needed to elucidate this connection. KEY WORDS: climate networks, synchronization events, climate variability, tropical ocean teleconnections, tropic-extratropic teleconnections, precipitation over SESA.

Population connectivity and the effectiveness of marine protected areas to protect vulnerable, exploited and endemic coral reef fishes at an endemic hotspot

NASA Astrophysics Data System (ADS)

van der Meer, M. H.; Berumen, M. L.; Hobbs, J.-P. A.; van Herwerden, L.

2015-06-01

Marine protected areas (MPAs) aim to mitigate anthropogenic impacts by conserving biodiversity and preventing overfishing. The effectiveness of MPAs depends on population connectivity patterns between protected and non-protected areas. Remote islands are endemism hotspots for coral reef fishes and provide rare examples of coral reefs with limited fishing pressure. This study explored population genetic connectivity across a network of protected and non-protected areas for the endemic wrasse, Coris bulbifrons, which is listed as "vulnerable" by the IUCN due to its small, decreasing geographic range and declining abundance. Mitochondrial DNA (mtDNA) and microsatellite DNA (msatDNA) markers were used to estimate historic and contemporary gene flow to determine the level of population self-replenishment and to measure genetic and genotypic diversity among all four locations in the species range (south-west Pacific Ocean)—Middleton Reef (MR), Elizabeth Reef (ER), Lord Howe Island (LHI) and Norfolk Island (NI). MPAs exist at MR and LHI and are limited or non-existent at ER and NI, respectively. There was no obvious differentiation in mtDNA among locations, however, msatDNA revealed differentiation between the most peripheral (NI) and all remaining locations (MR, ER and LHI). Despite high mtDNA connectivity ( M = 259-1,144), msatDNA connectivity was limited ( M = 3-9) with high self-replenishment (68-93 %) at all locations. NI is the least connected and heavily reliant on self-replenishment, and the absence of MPAs at NI needs to be rectified to ensure the persistence of endemic species at this location. Other endemic fishes exhibit similar patterns of high self-replenishment across the four locations, indicating that a single spatial management approach consisting of a MPA network protecting part of each location could provide reasonable protection for these species. Thus, the existing network of MPAs at this endemic hotspot appears adequate at some locations, but not at all.

Terminal NiII-OH/-OH2 complexes in trigonal bipyramidal geometries derived from H2O.

PubMed

Lau, Nathanael; Sano, Yohei; Ziller, Joseph W; Borovik, A S

2017-03-29

The preparation and characterization of two Ni II complexes are described, a terminal Ni II -OH complex with the tripodal ligand tris[(N)-tertbutylureaylato)-N-ethyl)]aminato ([H 3 buea] 3- ) and a terminal Ni II -OH 2 complex with the tripodal ligand N , N ', N ″-[2,2',2″-nitrilotris(ethane-2,1-diyl)]tris(2,4,6-trimethylbenzenesulfonamido) ([MST] 3- ). For both complexes, the source of the -OH and -OH 2 ligand is water. The salts K 2 [Ni II H 3 buea(OH)] and NMe 4 [Ni II MST(OH 2 )] were characterized using perpendicular-mode X-band electronic paramagnetic resonance, Fourier transform infrared, UV-visible spectroscopies, and its electrochemical properties were evaluated using cyclic voltammetry. The solid state structures of these complexes determined by X-ray diffraction methods reveal that they adopt a distorted trigonal bipyramidal geometry, an unusual structure for 5-coordinate Ni II complexes. Moreover, the Ni II -OH and Ni II -OH 2 units form intramolecular hydrogen bonding networks with the [H 3 buea] 3- and [MST] 3- ligands. The oxidation chemistry of these complexes was explored by treating the high-spin Ni II compounds with one-electron oxidants. Species were formed with S = 1/2 spin ground states that are consistent with formation of monomeric Ni III species. While the formation of Ni III -OH complexes cannot be ruled out, the lack of observable O-H vibrations from the putative Ni-OH units suggest the possibility that other high valent Ni species are formed.

2-(hydroxymethyl)-1H-benzo[d]imidazole-5-carboxylic acid as linker for Co(II)/Ni(II)/Cu(II) coordination polymers: Synthesis, structures and properties

NASA Astrophysics Data System (ADS)

Wang, Duo-Zhi; Wang, Xin-Fang; Du, Jia-Qiang; Dong, Jun-Liang; Xie, Fei

2018-02-01

We report the synthesis and characterization of five transition metal coordination polymers (CPs) based on M(II) (M: Co, Ni and Cu), 2-(hydroxymethyl)-1H-benzo[d]imidazole-5-carboxylic acid (H2L) ligand. They are formulated as {[Co2(HL)2(H2O)3(SO4)]·H2O}n (1), {[Co2(HL)2(H2O)2]·SiF6}n (2), {[Ni2(HL)2(H2O)3(SO4)]·2H2O}n (3), {[Ni2(HL)2(H2O)4]·H2O·SiF6}n (4), {[Cu2(HL)2(H2O)2]·SiF6}n (5). The complexes 1-5 structure were characterized by single-crystal X-ray diffraction, elemental analyses, infrared spectroscopy (IR), powder X-ray diffraction (PXRD), and thermogravimetric analyses (TGA). Complexes 1-5 are two-dimensional (2D) network type coordination polymers that 1-3, 5 crystallize in monoclinic system within the centrosymmetric space group P2(1)/c, and 4 in triclinic system P-1 space group, they show the same coordination modes (κ1-κ1)-(κ1)-(κ1)-μ3 in coordination polymers. Complexes 1 and 3 expand to three-dimensional framework by means of hydrogen bond interactions, and can be rationalized to be three-connected {63} topological network, while 2, 4, 5 exhibit the topological network with a four-connected {44·62} topological sql network. The luminescent properties (for complexes 1, 2) and UV diffuse reflectance (for complexes 1-5) in the solid state at room temperature were also investigated and discussed. Complexes 1-5 act as effective heterogeneous catalysts, under mild conditions, for the homocoupling reaction of 4-substituted aryl iodides bearing electron-donating groups (-CH3, -OCH3).

Providing full point-to-point communications among compute nodes of an operational group in a global combining network of a parallel computer

DOEpatents

Archer, Charles J; Faraj, Ahmad A; Inglett, Todd A; Ratterman, Joseph D

2013-04-16

Methods, apparatus, and products are disclosed for providing full point-to-point communications among compute nodes of an operational group in a global combining network of a parallel computer, each compute node connected to each adjacent compute node in the global combining network through a link, that include: receiving a network packet in a compute node, the network packet specifying a destination compute node; selecting, in dependence upon the destination compute node, at least one of the links for the compute node along which to forward the network packet toward the destination compute node; and forwarding the network packet along the selected link to the adjacent compute node connected to the compute node through the selected link.

A structural equation model analysis of relationships among ENSO, seasonal descriptors and wildfires.

PubMed

Slocum, Matthew G; Orzell, Steve L

2013-01-01

Seasonality drives ecological processes through networks of forcings, and the resultant complexity requires creative approaches for modeling to be successful. Recently ecologists and climatologists have developed sophisticated methods for fully describing seasons. However, to date the relationships among the variables produced by these methods have not been analyzed as networks, but rather with simple univariate statistics. In this manuscript we used structural equation modeling (SEM) to analyze a proposed causal network describing seasonality of rainfall for a site in south-central Florida. We also described how this network was influenced by the El Niño-Southern Oscillation (ENSO), and how the network in turn affected the site's wildfire regime. Our models indicated that wet and dry seasons starting later in the year (or ending earlier) were shorter and had less rainfall. El Niño conditions increased dry season rainfall, and via this effect decreased the consistency of that season's drying trend. El Niño conditions also negatively influenced how consistent the moistening trend was during the wet season, but in this case the effect was direct and did not route through rainfall. In modeling wildfires, our models showed that area burned was indirectly influenced by ENSO via its effect on dry season rainfall. Area burned was also indirectly reduced when the wet season had consistent rainfall, as such wet seasons allowed fewer wildfires in subsequent fire seasons. Overall area burned at the study site was estimated with high accuracy (R (2) score = 0.63). In summary, we found that by using SEMs, we were able to clearly describe causal patterns involving seasonal climate, ENSO and wildfire. We propose that similar approaches could be effectively applied to other sites where seasonality exerts strong and complex forcings on ecological processes.

A Structural Equation Model Analysis of Relationships among ENSO, Seasonal Descriptors and Wildfires

PubMed Central

Slocum, Matthew G.; Orzell, Steve L.

2013-01-01

Seasonality drives ecological processes through networks of forcings, and the resultant complexity requires creative approaches for modeling to be successful. Recently ecologists and climatologists have developed sophisticated methods for fully describing seasons. However, to date the relationships among the variables produced by these methods have not been analyzed as networks, but rather with simple univariate statistics. In this manuscript we used structural equation modeling (SEM) to analyze a proposed causal network describing seasonality of rainfall for a site in south-central Florida. We also described how this network was influenced by the El Niño-Southern Oscillation (ENSO), and how the network in turn affected the site’s wildfire regime. Our models indicated that wet and dry seasons starting later in the year (or ending earlier) were shorter and had less rainfall. El Niño conditions increased dry season rainfall, and via this effect decreased the consistency of that season’s drying trend. El Niño conditions also negatively influenced how consistent the moistening trend was during the wet season, but in this case the effect was direct and did not route through rainfall. In modeling wildfires, our models showed that area burned was indirectly influenced by ENSO via its effect on dry season rainfall. Area burned was also indirectly reduced when the wet season had consistent rainfall, as such wet seasons allowed fewer wildfires in subsequent fire seasons. Overall area burned at the study site was estimated with high accuracy (R 2 score = 0.63). In summary, we found that by using SEMs, we were able to clearly describe causal patterns involving seasonal climate, ENSO and wildfire. We propose that similar approaches could be effectively applied to other sites where seasonality exerts strong and complex forcings on ecological processes. PMID:24086670

Modeling constitutive behavior of a 15Cr-15Ni-2.2Mo-Ti modified austenitic stainless steel under hot compression using artificial neural network

NASA Astrophysics Data System (ADS)

Mandal, Sumantra

2006-11-01

ABSTRACT In this paper, an artificial neural network (ANN) model has been suggested to predict the constitutive flow behavior of a 15Cr-15Ni-2.2Mo-Ti modified austenitic stainless steel under hot deformation. Hot compression tests in the temperature range 850°C- 1250°C and strain rate range 10-3-102 s-1 were carried out. These tests provided the required data for training the neural network and for subsequent testing. The inputs of the neural network are strain, log strain rate and temperature while flow stress is obtained as output. A three layer feed-forward network with ten neurons in a single hidden layer and back-propagation learning algorithm has been employed. A very good correlation between experimental and predicted result has been obtained. The effect of temperature and strain rate on flow behavior has been simulated employing the ANN model. The results have been found to be consistent with the metallurgical trend. Finally, a monte carlo analiysis has been carried out to find out the noise sensitivity of the developed model.

Surface Segregation in Cu-Ni Alloys

NASA Technical Reports Server (NTRS)

Good, Brian; Bozzolo, Guillermo; Ferrante, John

1993-01-01

Monte Carlo simulation is used to calculate the composition profiles of surface segregation of Cu-Ni alloys. The method of Bozzolo, Ferrante, and Smith is used to compute the energetics of these systems as a function of temperature, crystal face, and bulk concentration. The predictions are compared with other theoretical and experimental results.

"Processing and Mechanical Properties of NiTi-Nb Porous Structures with Microchannels"

NASA Astrophysics Data System (ADS)

Bewerse, Catherine Nicole

Nickel-Titanium alloys are able to recover high amounts of strain (~5-8%) through a reversible phase transformation. This shape recovery, and its accompanying toughness and high yield strength, make the material attractive for biomedical, actuation, and energy absorption applications. Porous structures made out of NiTi are particularly interesting, as the mechanical properties can be tailored close to that of bone. While various methods exist to create NiTi porous structures, many are limited by pore interconnectivity, pore geometry and spatial arrangement, or undesirable formation of intermetallics. In this dissertation, we present three different processing methods to fabricate NiTi(Nb) porous structures with 3D fully interconnected microchannels. These structures have controllable volume fraction, orientation, and spatial distribution of the microchannels. In addition, we characterize the NiTi-Nb eutectic material used to bond the porous structures and investigate the strain field and stress concentrations around a model pore though Digital Image Correlation (DIC) and FEM. We first present a method using hot isostatic pressing (HIPing) with a steel wire scaffold to create a structure with a 60% volume fraction of a regular 3D network of orthogonally interconnected microchannels. This structure exhibited an effective stiffness similar to cortical bone, but exhibited brittle fracture at a relatively low strength, implying poor NiTi powder bonding. This prompted the use of liquid phase sintering instead of HIPing in our second method, where a quasi-binary NiTi-Nb eutectic was used to bond the NiTi powders. The resulting structure contained 34% channel porosity with 16% matrix porosity due to void consolidation and a clearly defined 3D network of interconnected microchannels with circular cross sections. In an effort to simplify the processing of these NiTi-Nb structures and enable scalability, the final method presented employs slip casting with and without magnesium spaceholders combined with liquid phase sintering. This pressure-less processing method makes costly HIPing equipment unnecessary, with a single multi-step heat treatment in which binders and spaceholder are removed and the NiTi powder matrix is bonded. These structures have excellent shape memory properties, high toughness, and low stiffnesses between trabecular and cortical bone. The high-aspect ratio microchannels create anisotropic mechanical properties, which are also explored.

Shock compression response of cold-rolled Ni/Al multilayer composites

DOE PAGES

Specht, Paul E.; Weihs, Timothy P.; Thadhani, Naresh N.

2017-01-06

Uniaxial strain, plate-on-plate impact experiments were performed on cold-rolled Ni/Al multilayer composites and the resulting Hugoniot was determined through time-resolved measurements combined with impedance matching. The experimental Hugoniot agreed with that previously predicted by two dimensional (2D) meso-scale calculations. Additional 2D meso-scale simulations were performed using the same computational method as the prior study to reproduce the experimentally measured free surface velocities and stress profiles. Finally, these simulations accurately replicated the experimental profiles, providing additional validation for the previous computational work.

Lie algebraic similarity transformed Hamiltonians for lattice model systems

NASA Astrophysics Data System (ADS)

Wahlen-Strothman, Jacob M.; Jiménez-Hoyos, Carlos A.; Henderson, Thomas M.; Scuseria, Gustavo E.

2015-01-01

We present a class of Lie algebraic similarity transformations generated by exponentials of two-body on-site Hermitian operators whose Hausdorff series can be summed exactly without truncation. The correlators are defined over the entire lattice and include the Gutzwiller factor ni ↑ni ↓ , and two-site products of density (ni ↑+ni ↓) and spin (ni ↑-ni ↓) operators. The resulting non-Hermitian many-body Hamiltonian can be solved in a biorthogonal mean-field approach with polynomial computational cost. The proposed similarity transformation generates locally weighted orbital transformations of the reference determinant. Although the energy of the model is unbound, projective equations in the spirit of coupled cluster theory lead to well-defined solutions. The theory is tested on the one- and two-dimensional repulsive Hubbard model where it yields accurate results for small and medium sized interaction strengths.

Structure of Ni 78 from First-Principles Computations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hagen, Gaute; Univ. of Tennessee, Knoxville, TN; Jansen, Gustav R.

Doubly magic nuclei have a simple structure and are the cornerstones for entire regions of the nuclear chart. Theoretical insights into the supposedly doubly magic 78Ni and its neighbors are challenging because of the extreme neutron-to-proton ratio and the proximity of the continuum. In this study, we predict the J π = 2more » $$+\\atop{1}$$ state in 78Ni from a correlation with the J π = 2$$+\\atop{1}$$ state in 48Ca using chiral nucleon-nucleon and three-nucleon interactions. Our results confirm that 78Ni is doubly magic, and the predicted low-lying states of 79,80Ni open the way for shell-model studies of many more rare isotopes.« less

Structure of Ni 78 from First-Principles Computations

DOE PAGES

Hagen, Gaute; Univ. of Tennessee, Knoxville, TN; Jansen, Gustav R.; ...

2016-10-17

Doubly magic nuclei have a simple structure and are the cornerstones for entire regions of the nuclear chart. Theoretical insights into the supposedly doubly magic 78Ni and its neighbors are challenging because of the extreme neutron-to-proton ratio and the proximity of the continuum. In this study, we predict the J π = 2more » $$+\\atop{1}$$ state in 78Ni from a correlation with the J π = 2$$+\\atop{1}$$ state in 48Ca using chiral nucleon-nucleon and three-nucleon interactions. Our results confirm that 78Ni is doubly magic, and the predicted low-lying states of 79,80Ni open the way for shell-model studies of many more rare isotopes.« less

Providing full point-to-point communications among compute nodes of an operational group in a global combining network of a parallel computer

DOE Office of Scientific and Technical Information (OSTI.GOV)

Archer, Charles J.; Faraj, Daniel A.; Inglett, Todd A.

Methods, apparatus, and products are disclosed for providing full point-to-point communications among compute nodes of an operational group in a global combining network of a parallel computer, each compute node connected to each adjacent compute node in the global combining network through a link, that include: receiving a network packet in a compute node, the network packet specifying a destination compute node; selecting, in dependence upon the destination compute node, at least one of the links for the compute node along which to forward the network packet toward the destination compute node; and forwarding the network packet along the selectedmore » link to the adjacent compute node connected to the compute node through the selected link.« less

Effect of Ni content on the morphological evolution of Ni-YSZ solid oxide fuel cell electrodes

DOE PAGES

Chen-Wiegart, Yu-chen Karen; Kennouche, David; Scott Cronin, J.; ...

2016-02-25

The coarsening of Ni in Ni–yttria-stabilized zirconia (YSZ) anodes is a potential cause of long term solid oxide fuel cells (SOFC) performance degradation. The specifics of the Ni-YSZ structure—including Ni/YSZ ratio, porosity, and particle size distributions—are normally selected to minimize anode polarization resistance, but they also impact long-term stability. A better understanding of how these factors influence long-term stability is important for designing more durable anodes. The effect of structural details, e.g., Ni-YSZ ratio, on Ni coarsening has not been quantified. Furthermore, prior measurements have been done by comparing evolved structures with control samples, such that sample-to-sample variations introduce errors.more » Here in this paper, we report a four dimensional (three spatial dimensions and time) study of Ni coarsening in Ni-YSZ anode functional layers with different Ni/YSZ ratios, using synchrotron x-ray nano-tomography. The continuous structural evolution was observed and analyzed at sub-100 nm resolution. It is shown quantitatively that increasing the Ni/YSZ ratio increases the Ni coarsening rate. This is due to both increased pore volume and a decrease in the YSZ volume fraction, such that there is more free volume and a less obtrusive YSZ network, both of which allow greater Ni coarsening. The results are shown to be in good agreement with a power-law coarsening model. In conclusion, the finding is critical for informing the design of SOFC electrode microstructures that limit coarsening and performance degradation.« less

Effect of Ni content on the morphological evolution of Ni-YSZ solid oxide fuel cell electrodes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen-Wiegart, Yu-chen Karen; Kennouche, David; Scott Cronin, J.

The coarsening of Ni in Ni–yttria-stabilized zirconia (YSZ) anodes is a potential cause of long term solid oxide fuel cells (SOFC) performance degradation. The specifics of the Ni-YSZ structure—including Ni/YSZ ratio, porosity, and particle size distributions—are normally selected to minimize anode polarization resistance, but they also impact long-term stability. A better understanding of how these factors influence long-term stability is important for designing more durable anodes. The effect of structural details, e.g., Ni-YSZ ratio, on Ni coarsening has not been quantified. Furthermore, prior measurements have been done by comparing evolved structures with control samples, such that sample-to-sample variations introduce errors.more » Here in this paper, we report a four dimensional (three spatial dimensions and time) study of Ni coarsening in Ni-YSZ anode functional layers with different Ni/YSZ ratios, using synchrotron x-ray nano-tomography. The continuous structural evolution was observed and analyzed at sub-100 nm resolution. It is shown quantitatively that increasing the Ni/YSZ ratio increases the Ni coarsening rate. This is due to both increased pore volume and a decrease in the YSZ volume fraction, such that there is more free volume and a less obtrusive YSZ network, both of which allow greater Ni coarsening. The results are shown to be in good agreement with a power-law coarsening model. In conclusion, the finding is critical for informing the design of SOFC electrode microstructures that limit coarsening and performance degradation.« less

The impact of personal experiences with infection and vaccination on behaviour-incidence dynamics of seasonal influenza.

PubMed

Wells, C R; Bauch, C T

2012-08-01

Personal experiences with past infection events, or perceived vaccine failures and complications, are known to drive vaccine uptake. We coupled a model of individual vaccinating decisions, influenced by these drivers, with a contact network model of influenza transmission dynamics. The impact of non-influenzal influenza-like illness (niILI) on decision-making was also incorporated: it was possible for individuals to mistake niILI for true influenza. Our objectives were to (1) evaluate the impact of personal experiences on vaccine coverage; (2) understand the impact of niILI on behaviour-incidence dynamics; (3) determine which factors influence vaccine coverage stability; and (4) determine whether vaccination strategies can become correlated on the network in the absence of social influence. We found that certain aspects of personal experience can significantly impact behaviour-incidence dynamics. For instance, longer term memory for past events had a strong stabilising effect on vaccine coverage dynamics, although it could either increase or decrease average vaccine coverage depending on whether memory of past infections or past vaccine failures dominated. When vaccine immunity wanes slowly, vaccine coverage is low and stable, and infection incidence is also very low, unless the effects of niILI are ignored. Strategy correlations can occur in the absence of imitation, on account of the neighbour-neighbour transmission of infection and history-dependent decision making. Finally, niILI weakens the behaviour-incidence coupling and therefore tends to stabilise dynamics, as well as breaking up strategy correlations. Behavioural feedbacks, and the quality of self-diagnosis of niILI, may need to be considered in future programs adopting "universal" flu vaccines conferring long-term immunity. Public health interventions that focus on reminding individuals about their previous influenza infections, as well as communicating facts about vaccine efficacy and the difference between influenza and niILI, may be an effective way to increase vaccine coverage and prevent unexpected drops in coverage. Copyright © 2012 Elsevier B.V. All rights reserved.

New Cu (II), Co(II) and Ni(II) complexes of chalcone derivatives: Synthesis, X-ray crystal structure, electrochemical properties and DFT computational studies

NASA Astrophysics Data System (ADS)

Tabti, Salima; Djedouani, Amel; Aggoun, Djouhra; Warad, Ismail; Rahmouni, Samra; Romdhane, Samir; Fouzi, Hosni

2018-03-01

The reaction of nickel(II), copper(II) and cobalt(II) with 4-hydroxy-3-[(2E)-3-(1H-indol-3-yl)prop-2-enoyl]-6-methyl-2H-pyran-2-one (HL) leads to a series of new complexes: Ni(L)2(NH3), Cu(L)2(DMF)2 and Co(L)2(H2O). The crystal structure of the Cu(L)2(DMF)2 complex have been determined by X-ray diffraction methods. The Cu(II) lying on an inversion centre is coordinated to six oxygen atoms forming an octahedral elongated. Additionally, the electrochemical behavior of the metal complexes were investigated by cyclic voltammetry at a glassy carbon electrode (GC) in CH3CN solutions, showing the quasi-reversible redox process ascribed to the reduction of the MII/MI couples. The X-ray single crystal structure data of the complex was matched excellently with the optimized monomer structure of the desired compound; Hirschfeld surface analysis supported the packed crystal lattice 3D network intermolecular forces. HOMO/LUMO energy level and the global reactivity descriptors quantum parameters are also calculated. The electrophilic and nucleophilic potions in the complex surface are theoretically evaluated by molecular electrostatic potential and Mulliken atomic charges analysis.

Bridging Zirconia Nodes within a Metal–Organic Framework via Catalytic Ni-Hydroxo Clusters to Form Heterobimetallic Nanowires

DOE Office of Scientific and Technical Information (OSTI.GOV)

Platero-Prats, Ana E.; League, Aaron B.; Bernales, Varinia

Metal-organic frameworks (MOFs), with their well-ordered pore networks and tunable surface chemistries, offer a versatile platform for preparing well-defined nanostructures wherein functionality such as catalysis can be incorporated. Notably, atomic layer deposition (ALD) in MOFs has recently emerged as a versatile approach to functionalize MOF surfaces with a wide variety of catalytic metal-oxo species. Understanding the structure of newly deposited species and how they are tethered within the MOF is critical to understanding how these components couple to govern the active material properties. By combining local and long-range structure probes, including X-ray absorption spectroscopy, pair distribution function analysis and differencemore » envelope density analysis, with electron microscopy imag-ing and computational modeling, we resolve the precise atomic structure of metal-oxo species deposited in the MOF NU-1000 through ALD. These analyses demonstrate that deposition of NiO xH y clusters occurs selectively within the smallest pores of NU-1000, between the zirconia nodes, serving to connect these nodes along the c-direction to yield hetero-bimetallic metal-oxo nanowires. Finally, this bridging motif perturbs the NU-1000 framework structure, drawing the zirconia nodes closer together, and also underlies the sintering-resistance of these clusters during the hydrogenation of light olefins.« less

Bridging Zirconia Nodes within a Metal-Organic Framework via Catalytic Ni-Hydroxo Clusters to Form Heterobimetallic Nanowires.

PubMed

Platero-Prats, Ana E; League, Aaron B; Bernales, Varinia; Ye, Jingyun; Gallington, Leighanne C; Vjunov, Aleksei; Schweitzer, Neil M; Li, Zhanyong; Zheng, Jian; Mehdi, B Layla; Stevens, Andrew J; Dohnalkova, Alice; Balasubramanian, Mahalingam; Farha, Omar K; Hupp, Joseph T; Browning, Nigel D; Fulton, John L; Camaioni, Donald M; Lercher, Johannes A; Truhlar, Donald G; Gagliardi, Laura; Cramer, Christopher J; Chapman, Karena W

2017-08-02

Metal-organic frameworks (MOFs), with their well-ordered pore networks and tunable surface chemistries, offer a versatile platform for preparing well-defined nanostructures wherein functionality such as catalysis can be incorporated. Notably, atomic layer deposition (ALD) in MOFs has recently emerged as a versatile approach to functionalize MOF surfaces with a wide variety of catalytic metal-oxo species. Understanding the structure of newly deposited species and how they are tethered within the MOF is critical to understanding how these components couple to govern the active material properties. By combining local and long-range structure probes, including X-ray absorption spectroscopy, pair distribution function analysis, and difference envelope density analysis, with electron microscopy imaging and computational modeling, we resolve the precise atomic structure of metal-oxo species deposited in the MOF NU-1000 through ALD. These analyses demonstrate that deposition of NiO x H y clusters occurs selectively within the smallest pores of NU-1000, between the zirconia nodes, serving to connect these nodes along the c-direction to yield heterobimetallic metal-oxo nanowires. This bridging motif perturbs the NU-1000 framework structure, drawing the zirconia nodes closer together, and also underlies the sintering resistance of these clusters during the hydrogenation of light olefins.

Bridging Zirconia Nodes within a Metal–Organic Framework via Catalytic Ni-Hydroxo Clusters to Form Heterobimetallic Nanowires

DOE PAGES

Platero-Prats, Ana E.; League, Aaron B.; Bernales, Varinia; ...

2017-07-11

Metal-organic frameworks (MOFs), with their well-ordered pore networks and tunable surface chemistries, offer a versatile platform for preparing well-defined nanostructures wherein functionality such as catalysis can be incorporated. Notably, atomic layer deposition (ALD) in MOFs has recently emerged as a versatile approach to functionalize MOF surfaces with a wide variety of catalytic metal-oxo species. Understanding the structure of newly deposited species and how they are tethered within the MOF is critical to understanding how these components couple to govern the active material properties. By combining local and long-range structure probes, including X-ray absorption spectroscopy, pair distribution function analysis and differencemore » envelope density analysis, with electron microscopy imag-ing and computational modeling, we resolve the precise atomic structure of metal-oxo species deposited in the MOF NU-1000 through ALD. These analyses demonstrate that deposition of NiO xH y clusters occurs selectively within the smallest pores of NU-1000, between the zirconia nodes, serving to connect these nodes along the c-direction to yield hetero-bimetallic metal-oxo nanowires. Finally, this bridging motif perturbs the NU-1000 framework structure, drawing the zirconia nodes closer together, and also underlies the sintering-resistance of these clusters during the hydrogenation of light olefins.« less

Periodic table of 3d-metal dimers and their ions.

PubMed

Gutsev, G L; Mochena, M D; Jena, P; Bauschlicher, C W; Partridge, H

2004-10-08

The ground states of the mixed 3d-metal dimers TiV, TiCr, TiMn, TiFe, TiCo, TiNi, TiCu, TiZn, VCr, VMn, VFe, VCo, VNi, VCu, VZn, CrMn, CrFe, CrCo, CrNi, CrCu, CrZn, MnFe, MnCo, MnNi, MnCu, MnZn, FeCo, FeNi, FeCu, FeZn, CoNi, CoCu, CoZn, NiCu, NiZn, and CuZn along with their singly negatively and positively charged ions are assigned based on the results of computations using density functional theory with generalized gradient approximation for the exchange-correlation functional. Except for TiCo and CrMn, our assignment agrees with experiment. Computed spectroscopic constants (r(e),omega(e),D(o)) are in fair agreement with experiment. The ground-state spin multiplicities of all the ions are found to differ from the spin multiplicities of the corresponding neutral parents by +/-1. Except for TiV, MnFe, and MnCu, the number of unpaired electrons, N, in a neutral ground-state dimer is either N(1)+N(2) or mid R:N(1)-N(2)mid R:, where N(1) and N(2) are the numbers of unpaired 3d electrons in the 3d(n)4s(1) occupation of the constituent atoms. Combining the present and previous results obtained at the same level of theory for homonuclear 3d-metal and ScX (X=Ti-Zn) dimers allows one to construct "periodic" tables of all 3d-metal dimers along with their singly charged ions.

Modification of the magnetization dynamics of a NiFe nanodot due to thermal spin injection

NASA Astrophysics Data System (ADS)

Asam, Nagarjuna; Yamanoi, Kazuto; Kimura, Takashi

2018-06-01

An array of NiFe nanodots has been prepared on a Cu/CoFeAl film. Since a thermal spin current is expected to be excited owing to a large spin-dependent Seebeck coefficient for the CoFeAl, we investigate the magnetization dynamics of the NiFe dots under the temperature gradient along the vertical direction. By using vector network analyzer measurements, we have demonstrated that the temperature gradient produces modulations of the frequency of ferromagnetic resonance and the linewidth of the resonance spectra. The observed parabolic dependences are well explained by the damping-like and field-like components of spin transfer torque.

Atomistic modeling for interfacial properties of Ni-Al-V ternary system

NASA Astrophysics Data System (ADS)

Dong, Wei-ping; Lee, Byeong-Joo; Chen, Zheng

2014-05-01

Interatomic potentials for Ni-Al-V ternary systems have been developed based on the second-nearest-neighbor modified embedded-atom method potential formalism. The potentials can describe various fundamental physical properties of the relevant materials in good agreement with experimental information. The potential is utilized for an atomistic computation of interfacial properties of Ni-Al-V alloys. It is found that vanadium atoms segregate on the γ-fcc/L12 interface and this segregation affects the interfacial properties. The applicability of the atomistic approach to an elaborate alloy design of advanced Ni-based superalloys through the investigation of the effect of alloying elements on interfacial properties is discussed.

Methane formation from the hydrogenation of carbon dioxide on Ni(110) surface--a density functional theoretical study.

PubMed

Bothra, Pallavi; Periyasamy, Ganga; Pati, Swapan K

2013-04-21

The complete hydrogenation mechanisms of CO2 are explored on Ni(110) surface catalyst using density functional theory. We have studied the possible hydrogenation mechanism to form product methane from the stable adsorption-co-adsorption intermediates of CO2 and H2 on Ni(110) surface. Our computations clearly elucidate that the mechanism for the formation of methyl, methoxy and methane moieties from carbon dioxide on the nickel catalyst. Moreover, our studies clearly show that the methane formation via hydroxyl carbonyl intermediate requires a lower energy barrier than via carbon monoxide and formate intermediates on the Ni(110) surface.

Screening Hofmann Compounds as CO 2 Sorbents: Nontraditional Synthetic Route to Over 40 Different Pore-Functionalized and Flexible Pillared Cyanonickelates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Culp, Jeffrey T.; Madden, Catherine; Kauffman, Kristi

2013-04-15

A simple reaction scheme based on the heterogeneous intercalation of pillaring ligands (HIPLs) provides a convenient method for systematically tuning pore size, pore functionality, and network flexibility in an extended series of pillared cyanonickelates (PICNICs), commonly referred to as Hofmann compounds. The versatility of the approach is demonstrated through the preparation of over 40 different PICNICs containing pillar ligands ranging from 4 to 15 Å in length and modified with a wide range of functional groups, including fluoro, aldehyde, alkylamine, alkyl, aryl, trifluoromethyl, ester, nitro, ether, and nonmetalated 4,4'-bipyrimidine. The HIPL method involves reaction of a suspension of preformed polymericmore » sheets of powdered anhydrous nickel cyanide with an appropriate pillar ligand in refluxing organic solvent, resulting in the conversion of the planar [Ni{sub 2}(CN){sub 4}]{sub n} networks into polycrystalline three-dimensional porous frameworks containing the organic pillar ligand. Preliminary investigations indicate that the HIPL reaction is also amenable to forming Co(L)Ni(CN){sub 4}, Fe(L)Ni(CN){sub 4}, and Fe(L)Pd(CN){sub 4} networks. The materials show variable adsorption behavior for CO{sub 2} depending on the pillar length and pillar functionalization. Several compounds show structurally flexible behavior during the adsorption and desorption of CO{sub 2}. Interestingly, the newly discovered flexible compounds include two flexible Fe(L)Ni(CN){sub 4} derivatives that are structurally related to previously reported porous spin-crossover compounds. The preparations of 20 pillar ligands based on ring-functionalized 4,4'-dipyridyls, 1,4-bis(4-pyridyl)benzenes, and N-(4-pyridyl)isonicotinamides are also described.« less

Screening Hofmann Compounds as CO 2 Sorbents: Nontraditional Synthetic Route to Over 40 Different Pore-Functionalized and Flexible Pillared Cyanonickelates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Culp, Jeffrey T.; Madden, Catherine; Kauffman, Kristi

2013-04-15

A simple reaction scheme based on the heterogeneous intercalation of pillaring ligands (HIPLs) provides a convenient method for systematically tuning pore size, pore functionality, and network flexibility in an extended series of pillared cyanonickelates (PICNICs), commonly referred to as Hofmann compounds. The versatility of the approach is demonstrated through the preparation of over 40 different PICNICs containing pillar ligands ranging from ~4 to ~15 Å in length and modified with a wide range of functional groups, including fluoro, aldehyde, alkylamine, alkyl, aryl, trifluoromethyl, ester, nitro, ether, and nonmetalated 4,4'-bipyrimidine. The HIPL method involves reaction of a suspension of preformed polymericmore » sheets of powdered anhydrous nickel cyanide with an appropriate pillar ligand in refluxing organic solvent, resulting in the conversion of the planar [Ni{sub 2}(CN){sub 4}]{sub n} networks into polycrystalline three-dimensional porous frameworks containing the organic pillar ligand. Preliminary investigations indicate that the HIPL reaction is also amenable to forming Co(L)Ni(CN){sub 4}, Fe(L)Ni(CN){sub 4}, and Fe(L)Pd(CN){sub 4} networks. The materials show variable adsorption behavior for CO{sub 2} depending on the pillar length and pillar functionalization. Several compounds show structurally flexible behavior during the adsorption and desorption of CO{sub 2}. Interestingly, the newly discovered flexible compounds include two flexible Fe(L)Ni(CN){sub 4} derivatives that are structurally related to previously reported porous spin-crossover compounds. The preparations of 20 pillar ligands based on ring-functionalized 4,4'-dipyridyls, 1,4-bis(4- pyridyl)benzenes, and N-(4-pyridyl)isonicotinamides are also described.« less

High power factor in thiospinels Cu2 T r Ti3S8 ( T r = Mn, Fe, Co, Ni) arising from TiS6 octahedron network

NASA Astrophysics Data System (ADS)

Hashikuni, Katsuaki; Suekuni, Koichiro; Usui, Hidetomo; Ohta, Michihiro; Kuroki, Kazuhiko; Takabatake, Toshiro

2016-10-01

Thermoelectric properties and electronic structures of n-type thiospinels Cu2T r Ti3S8 composed of CuS4 tetrahedron and (Tr/Ti)S6 octahedron network have been studied for T r = Mn, Fe, Co, and Ni. The samples with T r = Mn, Co, and Ni exhibit metallic behaviors in the electrical resistivity (ρ) and rather large and negative thermopower (S), leading to a high power factor (S2/ρ) of 0.4-0.6 mW/K2 m at 650 K. In addition to the superior electrical properties, relatively low thermal conductivity of ˜2 W/Km gives rise to a dimensionless figure of merit ZT reaching 0.16-0.18 at 650 K. The analysis of the temperature dependent magnetic susceptibility indicates that the Mn, Fe, and Ni ions are in high-spin divalent states while the Co2+ ion is in a low-spin nonmagnetic state. This electronic state for the Co2+ in Cu2CoTi3S8 is consistent with our first-principles electronic structure calculation indicating that the Fermi level lies in the conduction bands composed mainly of Ti-3d, Co-3d, and S-3p orbitals. The Ti-3d and S-3p orbitals forming the octahedron network likely results in high power factors irrespective of Tr elements. The addition of Co-3d orbitals makes a peak with steep slope in the density of states near the Fermi level, leading to the further enhanced power factor.

Perceptions and Experiences of Baccalaureate Nursing Program Leaders Related to Nursing Informatics

ERIC Educational Resources Information Center

Larson, Lisa R.

2017-01-01

Nursing program leadership for integrating nursing informatics (NI) into curricula is essential. NI is a specialty that combines nursing science, computer science, and information science to manage health information and improve patient health outcomes (American Nurses Association, 2008). Approximately 98,000 patient deaths per year occur due to…

Non-harmful insertion of data mimicking computer network attacks

DOE Office of Scientific and Technical Information (OSTI.GOV)

Neil, Joshua Charles; Kent, Alexander; Hash, Jr, Curtis Lee

Non-harmful data mimicking computer network attacks may be inserted in a computer network. Anomalous real network connections may be generated between a plurality of computing systems in the network. Data mimicking an attack may also be generated. The generated data may be transmitted between the plurality of computing systems using the real network connections and measured to determine whether an attack is detected.

Ab Initio Simulations of Temperature Dependent Phase Stability and Martensitic Transitions in NiTi

NASA Technical Reports Server (NTRS)

Haskins, Justin B.; Thompson, Alexander E.; Lawson, John W.

2016-01-01

For NiTi based alloys, the shape memory effect is governed by a transition from a low-temperature martensite phase to a high-temperature austenite phase. Despite considerable experimental and computational work, basic questions regarding the stability of the phases and the martensitic phase transition remain unclear even for the simple case of binary, equiatomic NiTi. We perform ab initio molecular dynamics simulations to describe the temperature-dependent behavior of NiTi and resolve several of these outstanding issues. Structural correlation functions and finite temperature phonon spectra are evaluated to determine phase stability. In particular, we show that finite temperature, entropic effects stabilize the experimentally observed martensite (B19') and austenite (B2) phases while destabilizing the theoretically predicted (B33) phase. Free energy computations based on ab initio thermodynamic integration confirm these results and permit estimates of the transition temperature between the phases. In addition to the martensitic phase transition, we predict a new transition between the B33 and B19' phases. The role of defects in suppressing these phase transformations is discussed.

The dissociative chemisorption of methane on Ni(100) and Ni(111): Classical and quantum studies based on the reaction path Hamiltonian

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mastromatteo, Michael; Jackson, Bret, E-mail: jackson@chem.umass.edu

Electronic structure methods based on density functional theory are used to construct a reaction path Hamiltonian for CH{sub 4} dissociation on the Ni(100) and Ni(111) surfaces. Both quantum and quasi-classical trajectory approaches are used to compute dissociative sticking probabilities, including all molecular degrees of freedom and the effects of lattice motion. Both approaches show a large enhancement in sticking when the incident molecule is vibrationally excited, and both can reproduce the mode specificity observed in experiments. However, the quasi-classical calculations significantly overestimate the ground state dissociative sticking at all energies, and the magnitude of the enhancement in sticking with vibrationalmore » excitation is much smaller than that computed using the quantum approach or observed in the experiments. The origin of this behavior is an unphysical flow of zero point energy from the nine normal vibrational modes into the reaction coordinate, giving large values for reaction at energies below the activation energy. Perturbative assumptions made in the quantum studies are shown to be accurate at all energies studied.« less

Simultaneous recovery of Ni and Cu from computer-printed circuit boards using bioleaching: statistical evaluation and optimization.

PubMed

Arshadi, M; Mousavi, S M

2014-12-01

Computer printed circuit boards (CPCBs) have a rich metal content and are produced in high volume, making them an important component of electronic waste. The present study used a pure culture of Acidithiobacillus ferrooxidans to leach Cu and Ni from CPCBs waste. The adaptation phase began at 1g/l CPCBs powder with 10% inoculation and final pulp density was reached at 20g/l after about 80d. Four effective factors including initial pH, particle size, pulp density, and initial Fe(3+) concentration were optimized to achieve maximum simultaneous recovery of Cu and Ni. Their interactions were also identified using central composite design in response surface methodology. The suggested optimal conditions were initial pH 3, initial Fe(3+) 8.4g/l, pulp density 20g/l and particle size 95μm. Nearly 100% of Cu and Ni were simultaneously recovered under optimum conditions. Finally, bacterial growth characteristics versus time at optimum conditions were plotted. Copyright © 2014 Elsevier Ltd. All rights reserved.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Y.; Ashcraft, R.; Mendelev, M. I.

The state-of-the-art experimental and atomistic simulation techniques were utilized to study the structure of the liquid and amorphous Ni62Nb38 alloy. First, the ab initio molecular dynamics (AIMD) simulation was performed at rather high temperature where the time limitations of the AIMD do not prevent to reach the equilibrium liquid structure. A semi-empirical potential of the Finnis-Sinclair (FS) type was developed to almost exactly reproduce the AIMD partial pair correlation functions (PPCFs) in a classical molecular dynamics simulation. This simulation also showed that the FS potential well reproduces the bond angle distributions. The FS potential was then employed to elongate themore » AIMD PPCFs and determine the total structure factor (TSF) which was found to be in excellent agreement with X-ray TSF obtained within the present study demonstrating the reliability of the AIMD for the simulation of the structure of the liquid Ni–Nb alloys as well as the reliability of the developed FS potential. The glass structure obtained with the developed potential was also found to be in excellent agreement with the X-ray data. The analysis of the structure revealed that a network of the icosahedra clusters centered on Ni atoms is forming during cooling the liquid alloy down to T g and the Nb Z14, Z15, and Z16 clusters are attached to this network. This network is the main feature of the Ni 62Nb 38 alloy and further investigations of the properties of this alloy should be based on study of the behavior of this network.« less

Great improvement in pseudocapacitor properties of nickel hydroxide via simple gold deposition.

PubMed

Kim, Sun-I; Thiyagarajan, Pradheep; Jang, Ji-Hyun

2014-10-21

In this letter, we report a facile approach to improve the capacitor properties of nickel hydroxide (Ni(OH)2) by simply coating gold nanoparticles (Au NPs) on the surface of Ni(OH)2. Au NP-deposited Ni(OH)2 (Au/Ni(OH)2) has been prepared by application of a conventional colloidal coating of Au NPs on the surface of 3D-Ni(OH)2 synthesized via a hydrothermal method. Compared with pristine Ni(OH)2, Au/Ni(OH)2 shows a 41% enhanced capacitance value, excellent rate capacitance behavior at high current density conditions, and greatly improved cycling stability for supercapacitor applications. The specific capacitance of Au/Ni(OH)2 reached 1927 F g(-1) at 1 A g(-1), which is close to the theoretical capacitance and retained 66% and 80% of the maximum value at a high current density of 20 A g(-1) and 5000 cycles while that of pristine Ni(OH)2 was 1363 F g(-1) and significantly decreased to 48% and 30%, respectively, under the same conditions. The outstanding performance of Au/Ni(OH)2 as a supercapacitor is attributed to the presence of metal Au NPs on the surface of semiconductor Ni(OH)2; this permits the creation of virtual 3D conducting networks via metal/semiconductor contact, which induces fast electron and ion transport by acting as a bridge between Ni(OH)2 nanostructures, thus eventually leading to significantly improved electrochemical capacitive behaviors, as confirmed by the EIS and I-V characteristic data.

Facile synthesis of hybrid CNTs/NiCo2S4 composite for high performance supercapacitors

NASA Astrophysics Data System (ADS)

Li, Delong; Gong, Youning; Pan, Chunxu

2016-07-01

In this work, a novel carbon nanotubes (CNTs)/NiCo2S4 composite for high performance supercapacitors was prepared via a simple chemical bath deposition combined with a post-anion exchange reaction. The morphologies and phase structures of the composites were characterized using scanning electron microscopy (SEM), X-ray diffraction (XRD), Raman spectroscopy (Raman), X-ray photoelectron spectroscopy (XPS) and low-temperature sorption of nitrogen (BET). The electro-chemical tests revealed that the CNT/NiCo2S4 composite exhibited high electrochemical performance, because the CNTs were used as a conductive network for the NiCo2S4 hexagonal nanoplates. Compared with pure NiCo2S4 and the mechanically mixed CNTs/NiCo2S4 composite, the CNTs/NiCo2S4 composite electrode material exhibited excellent supercapacitive performance, such as a high specific capacitance up to 1537 F/g (discharge current density of 1 A/g) and an outstanding rate capability of 78.1% retention as the discharge current density increased to 100 A/g. It is therefore expected to be a promising alternative material in the area of energy storage.

Electrodeposited Ni-Based Magnetic Mesoporous Films as Smart Surfaces for Atomic Layer Deposition: An "All-Chemical" Deposition Approach toward 3D Nanoengineered Composite Layers.

PubMed

Zhang, Jin; Quintana, Alberto; Menéndez, Enric; Coll, Mariona; Pellicer, Eva; Sort, Jordi

2018-05-02

Mesoporous Ni and Cu-Ni (Cu 20 Ni 80 and Cu 45 Ni 55 in at. %) films, showing a three-dimensional (3D) porous structure and tunable magnetic properties, are prepared by electrodeposition from aqueous surfactant solutions using micelles of P-123 triblock copolymer as structure-directing entities. Pores between 5 and 30 nm and dissimilar space arrangements (continuous interconnected networks, circular pores, corrugated mesophases) are obtained depending on the synthetic conditions. X-ray diffraction studies reveal that the Cu-Ni films have crystallized in the face-centered cubic structure, are textured, and exhibit certain degree of phase separation, particularly those with a higher Cu content. Atomic layer deposition (ALD) is used to conformally coat the mesopores of Cu 20 Ni 80 film with amorphous Al 2 O 3 , rendering multiphase "nano-in-meso" metal-ceramic composites without compromising the ferromagnetic response of the metallic scaffold. From a technological viewpoint, these 3D nanoengineered composite films could be appealing for applications like magnetically actuated micro/nanoelectromechanical systems (MEMS/NEMS), voltage-driven magneto-electric devices, capacitors, or as protective coatings with superior strength and tribological performance.

Facile synthesis of hybrid CNTs/NiCo2S4 composite for high performance supercapacitors

PubMed Central

Li, Delong; Gong, Youning; Pan, Chunxu

2016-01-01

In this work, a novel carbon nanotubes (CNTs)/NiCo2S4 composite for high performance supercapacitors was prepared via a simple chemical bath deposition combined with a post-anion exchange reaction. The morphologies and phase structures of the composites were characterized using scanning electron microscopy (SEM), X-ray diffraction (XRD), Raman spectroscopy (Raman), X-ray photoelectron spectroscopy (XPS) and low-temperature sorption of nitrogen (BET). The electro-chemical tests revealed that the CNT/NiCo2S4 composite exhibited high electrochemical performance, because the CNTs were used as a conductive network for the NiCo2S4 hexagonal nanoplates. Compared with pure NiCo2S4 and the mechanically mixed CNTs/NiCo2S4 composite, the CNTs/NiCo2S4 composite electrode material exhibited excellent supercapacitive performance, such as a high specific capacitance up to 1537 F/g (discharge current density of 1 A/g) and an outstanding rate capability of 78.1% retention as the discharge current density increased to 100 A/g. It is therefore expected to be a promising alternative material in the area of energy storage. PMID:27406239

Facile synthesis of hybrid CNTs/NiCo2S4 composite for high performance supercapacitors.

PubMed

Li, Delong; Gong, Youning; Pan, Chunxu

2016-07-11

In this work, a novel carbon nanotubes (CNTs)/NiCo2S4 composite for high performance supercapacitors was prepared via a simple chemical bath deposition combined with a post-anion exchange reaction. The morphologies and phase structures of the composites were characterized using scanning electron microscopy (SEM), X-ray diffraction (XRD), Raman spectroscopy (Raman), X-ray photoelectron spectroscopy (XPS) and low-temperature sorption of nitrogen (BET). The electro-chemical tests revealed that the CNT/NiCo2S4 composite exhibited high electrochemical performance, because the CNTs were used as a conductive network for the NiCo2S4 hexagonal nanoplates. Compared with pure NiCo2S4 and the mechanically mixed CNTs/NiCo2S4 composite, the CNTs/NiCo2S4 composite electrode material exhibited excellent supercapacitive performance, such as a high specific capacitance up to 1537 F/g (discharge current density of 1 A/g) and an outstanding rate capability of 78.1% retention as the discharge current density increased to 100 A/g. It is therefore expected to be a promising alternative material in the area of energy storage.

Spectroscopic features of Ni(2+) ion in PbO-Bi2O3-SiO2 glass system.

PubMed

Suresh, B; Srinivasa Reddy, M; Siva Sesha Reddy, A; Gandhi, Y; Ravi Kumar, V; Veeraiah, N

2015-04-15

Glasses of the composition (30-x)PbO-5Bi2O3-65SiO2: xNiO (with x ranging from 0 to 1.0 mol%) were synthesized. A variety of spectroscopic studies, viz., IR, Raman optical absorption and luminescence properties of these glasses have been carried out as a function of NiO concentration. The analysis of results of all these studies has indicated that the nickel ions occupy both octahedral and tetrahedral positions. However, with the increase of NiO concentration the octahedral occupancy of Ni(2+) ions prevailed over the tetrahedral ions. The luminescence spectra of these glasses have exhibited a broad NIR emission band in region 1100-1500 nm. This band is identified as being due to (3)T2(3F)→(3)A2(3F) octahedral transition of Ni(2+) ions. The luminescence efficiency and cross section have been found to be the highest for the glass containing the highest concentration of NiO. The reasons for such high luminescence efficiency have been discussed in the light of structural variations taking place in the host glass network. Copyright © 2015 Elsevier B.V. All rights reserved.

Ultrastable α phase nickel hydroxide as energy storage materials for alkaline secondary batteries

NASA Astrophysics Data System (ADS)

Huang, Haili; Guo, Yinjian; Cheng, Yuanhui

2018-03-01

α Phase nickel hydroxide (α-Ni(OH)2) has higher theoretical capacity than that of commercial β phase Ni(OH)2. But the low stability inhibits its wide application in alkaline rechargeable batteries. Here, we propose a totally new idea to stabilize α phase Ni(OH)2 by introducing large organic molecule into the interlayer spacing together with doping multivalent cobalt into the layered Ni(OH)2 host. Ethylene glycol is served as neutral stabilizer in the interlayer spacing. Nickel is substituted by cobalt to increase the electrostatic attraction between layered Ni(OH)2 host and anion ions in the interlayer spacing. Polyethylene glycol (PEG-200) is utilized to design a three-dimensional network structure. This prepared α-Ni(OH)2-20 exhibits specific capacity as high as 334 mAh g-1and good structural stability even after immersing into strong alkaline zincate solution for 20 days. Ni(OH)2 electrode with a specific capacity of 35 mAh cm-2 is fabricated and used as positive electrode in zinc-nickel single flow batteries, which also shows good cycling stability. This result can provide an important guideline for the rational design and preparation of highly active and stable α phase Ni(OH)2 for alkaline secondary battery.

Evaluating the Amount of Tooth Movement and Root Resorption during Canine Retraction with Friction versus Frictionless Mechanics Using Cone Beam Computed Tomography

PubMed Central

Makhlouf, Mohamed; Aboul–Ezz, Amr; Fayed, Mona Salah; Hafez, Hend

2018-01-01

BACKGROUND: The current study was carried out to compare the amount of tooth movement during canine retraction comparing two different retraction mechanics; friction mechanics represented by a NiTi closed coil spring versus frictionless mechanics represented by T - loop, and their effect on root resorption using Cone Beam Computed Tomography (CBCT). METHOD: Ten patients were selected in a split-mouth study design that had a malocclusion that necessitates the extraction of maxillary first premolars and retraction of maxillary canines. The right maxillary canines were retracted using T - loops fabricated from 0.017 X 0.025 TMA wires. The left maxillary canines received NiTi coil spring with 150 gm of retraction force. Pre retraction and post retraction Cone Beam Computed Tomography were taken to evaluate the amount of tooth movement and root resorption using three-dimensional planes. RESULTS: T - loop side showed statistically significant higher mean anteroposterior measurement than NiTi coil spring side, indicating a lower amount of canine movement pre and post a canine retraction. Concerning the root resorption, there was no statistically significant change in the mean measurements of canine root length post retraction. CONCLUSION: The NiTi coil spring side showed more distal movement more than the T-loop side. Both retraction mechanics with controlled retraction force, do not cause root resorption. PMID:29531610

Evaluating the Amount of Tooth Movement and Root Resorption during Canine Retraction with Friction versus Frictionless Mechanics Using Cone Beam Computed Tomography.

PubMed

Makhlouf, Mohamed; Aboul-Ezz, Amr; Fayed, Mona Salah; Hafez, Hend

2018-02-15

The current study was carried out to compare the amount of tooth movement during canine retraction comparing two different retraction mechanics; friction mechanics represented by a NiTi closed coil spring versus frictionless mechanics represented by T - loop, and their effect on root resorption using Cone Beam Computed Tomography (CBCT). Ten patients were selected in a split-mouth study design that had a malocclusion that necessitates the extraction of maxillary first premolars and retraction of maxillary canines. The right maxillary canines were retracted using T - loops fabricated from 0.017 X 0.025 TMA wires. The left maxillary canines received NiTi coil spring with 150 gm of retraction force. Pre retraction and post retraction Cone Beam Computed Tomography were taken to evaluate the amount of tooth movement and root resorption using three-dimensional planes. T - loop side showed statistically significant higher mean anteroposterior measurement than NiTi coil spring side, indicating a lower amount of canine movement pre and post a canine retraction. Concerning the root resorption, there was no statistically significant change in the mean measurements of canine root length post retraction. The NiTi coil spring side showed more distal movement more than the T-loop side. Both retraction mechanics with controlled retraction force, do not cause root resorption.

Proposed correlation of structure network inherited from producing techniques and deformation behavior for Ni-Ti-Mo metallic glasses via atomistic simulations

PubMed Central

Yang, M. H.; Li, J. H.; Liu, B. X.

2016-01-01

Based on the newly constructed n-body potential of Ni-Ti-Mo system, Molecular Dynamics and Monte Carlo simulations predict an energetically favored glass formation region and an optimal composition sub-region with the highest glass-forming ability. In order to compare the producing techniques between liquid melt quenching (LMQ) and solid-state amorphization (SSA), inherent hierarchical structure and its effect on mechanical property were clarified via atomistic simulations. It is revealed that both producing techniques exhibit no pronounced differences in the local atomic structure and mechanical behavior, while the LMQ method makes a relatively more ordered structure and a higher intrinsic strength. Meanwhile, it is found that the dominant short-order clusters of Ni-Ti-Mo metallic glasses obtained by LMQ and SSA are similar. By analyzing the structural evolution upon uniaxial tensile deformation, it is concluded that the gradual collapse of the spatial structure network is intimately correlated to the mechanical response of metallic glasses and acts as a structural signature of the initiation and propagation of shear bands. PMID:27418115

Modeling the active site of [NiFe] hydrogenases and the [NiFeu] subsite of the C-cluster of carbon monoxide dehydrogenases: low-spin iron(II) versus high-spin iron(II).

PubMed

Weber, Katharina; Erdem, Özlen F; Bill, Eckhard; Weyhermüller, Thomas; Lubitz, Wolfgang

2014-06-16

A series of four [S2Ni(μ-S)2FeCp*Cl] compounds with different tetradentate thiolate/thioether ligands bound to the Ni(II) ion is reported (Cp* = C5Me5). The {S2Ni(μ-S)2Fe} core of these compounds resembles structural features of the active site of [NiFe] hydrogenases. Detailed analyses of the electronic structures of these compounds by Mössbauer and electron paramagnetic resonance spectroscopy, magnetic measurements, and density functional theory calculations reveal the oxidation states Ni(II) low spin and Fe(II) high spin for the metal ions. The same electronic configurations have been suggested for the Cred1 state of the C-cluster [NiFeu] subsite in carbon monoxide dehydrogenases (CODH). The Ni-Fe distance of ∼3 Å excludes a metal-metal bond between nickel and iron, which is in agreement with the computational results. Electrochemical experiments show that iron is the redox active site in these complexes, performing a reversible one-electron oxidation. The four complexes are discussed with regard to their similarities and differences both to the [NiFe] hydrogenases and the C-cluster of Ni-containing CODH.

Radiation damage buildup and dislocation evolution in Ni and equiatomic multicomponent Ni-based alloys

NASA Astrophysics Data System (ADS)

Levo, E.; Granberg, F.; Fridlund, C.; Nordlund, K.; Djurabekova, F.

2017-07-01

Single-phase multicomponent alloys of equal atomic concentrations ("equiatomic") have proven to exhibit promising mechanical and corrosion resistance properties, that are sought after in materials intended for use in hazardous environments like next-generation nuclear reactors. In this article, we investigate the damage production and dislocation mobility by simulating irradiation of elemental Ni and the alloys NiCo, NiCoCr, NiCoFe and NiFe, to assess the effect of elemental composition. We compare the defect production and the evolution of dislocation networks in the simulation cells of two different sizes, for all five studied materials. We find that the trends in defect evolution are in good agreement between the different cell sizes. The damage is generally reduced with increased alloy complexity, and the dislocation evolution is specific to each material, depending on its complexity. We show that increasing complexity of the alloys does not always lead to decreased susceptibility to damage accumulation under irradiation. We show that, for instance, the NiCo alloy behaves very similarly to Ni, while presence of Fe or Cr in the alloy even as a third component reduces the saturated level of damage substantially. Moreover, we linked the defect evolution with the dislocation transformations in the alloys. Sudden drops in defect number and large defect fluctuations from the continuous irradiation can be explained from the dislocation activity.

Organization of the secure distributed computing based on multi-agent system

NASA Astrophysics Data System (ADS)

Khovanskov, Sergey; Rumyantsev, Konstantin; Khovanskova, Vera

2018-04-01

Nowadays developing methods for distributed computing is received much attention. One of the methods of distributed computing is using of multi-agent systems. The organization of distributed computing based on the conventional network computers can experience security threats performed by computational processes. Authors have developed the unified agent algorithm of control system of computing network nodes operation. Network PCs is used as computing nodes. The proposed multi-agent control system for the implementation of distributed computing allows in a short time to organize using of the processing power of computers any existing network to solve large-task by creating a distributed computing. Agents based on a computer network can: configure a distributed computing system; to distribute the computational load among computers operated agents; perform optimization distributed computing system according to the computing power of computers on the network. The number of computers connected to the network can be increased by connecting computers to the new computer system, which leads to an increase in overall processing power. Adding multi-agent system in the central agent increases the security of distributed computing. This organization of the distributed computing system reduces the problem solving time and increase fault tolerance (vitality) of computing processes in a changing computing environment (dynamic change of the number of computers on the network). Developed a multi-agent system detects cases of falsification of the results of a distributed system, which may lead to wrong decisions. In addition, the system checks and corrects wrong results.

Ascending control of arousal and motivation: role of nucleus incertus and its peptide neuromodulators in behavioural responses to stress.

PubMed

Ma, S; Gundlach, A L

2015-06-01

Arousal is a process that involves the activation of ascending neural pathways originating in the rostral pons that project to the forebrain through the midbrain reticular formation to promote the activation of key cortical, thalamic, hypothalamic and limbic centres. Established modulators of arousal include the cholinergic, serotonergic, noradrenergic and dopaminergic networks originating in the pons and midbrain. Recent data indicate that a population of largely GABAergic projection neurones located in the nucleus incertus (NI) are also involved in arousal and motivational processes. The NI has prominent efferent connections with distinct hypothalamic, amygdalar and thalamic nuclei, in addition to dense projections to key brain regions associated with the generation and pacing of hippocampal activity. The NI receives strong inputs from the prefrontal cortex, lateral habenula and the interpeduncular and median raphe nuclei, suggesting it is highly integrated in circuits regulating higher cognitive behaviours (hippocampal theta rhythm) and emotion. Anatomical and functional studies have revealed that the NI is a rich source of multiple peptide neuromodulators, including relaxin-3, and may mediate extra-hypothalamic effects of the stress hormone corticotrophin-releasing factor, as well as other key modulators such as orexins and oxytocin. This review provides an overview of earlier studies and highlights more recent research that implicates this neural network in the integration of arousal and motivated behaviours and has begun to identify the associated mechanisms. Future research that should help to better clarify the connectivity and function of the NI in major experimental species and humans is also discussed. © 2015 British Society for Neuroendocrinology.

Advanced 3D Ni(OH)2/CNT Gel Composite Electrodes for Supercapacitors

NASA Astrophysics Data System (ADS)

Cheng, Hanlin; Duong, Hai Minh

2015-03-01

In order to enhance the performance of supercapacitors, advanced 3D Porous CNT/Ni(OH)2 gel composite electrodes are developed in this work. Compared with previously reported graphene gel supercapacitors, our electrodes using 1D CNTs have smaller diffusion resistance due to a shorter ion transport path. The developed 3D xerogel composite electrodes demonstrate the success of a careful engineered guest/host materials interface. Initially, the CNT gels are coated on the nickel foam to form a 3D scaffold, which serves as a microscopic electrical conductive network. Then Ni(OH)2 are incorporated using a traditional electrodeposition method. In this work, two types of the 3D CNT-coated nickel foams are investigated. The gels can be used directly as hydrogels or dried in air to form xerogels. Both hydrogels and xerogels present 3D tangled CNT networks. It shows that the hydrogel composite electrodes with unbundled CNTs, though presenting high capacitances of 1400 F/g at low discharge rate, possess lower capacitances at higher discharge rate and a poor cycling performance of less than 23% retention. In contrast, the xerogel composite electrodes can overcome these limitations in terms of a satisfied discharge performance of 1200 F/g and a good cycling retention more than 85% due to a stronger Ni(OH)2/CNT interface. The CNT bundles in the xerogel electrodes formed during the drying process can give a flat surface with small curvature, which facilitate the Ni(OH)2 nucleation and growth. Thanks for the support from the A star R-265-000-424-305.

63Ni (n ,γ ) cross sections measured with DANCE

NASA Astrophysics Data System (ADS)

Weigand, M.; Bredeweg, T. A.; Couture, A.; Göbel, K.; Heftrich, T.; Jandel, M.; Käppeler, F.; Lederer, C.; Kivel, N.; Korschinek, G.; Krtička, M.; O'Donnell, J. M.; Ostermöller, J.; Plag, R.; Reifarth, R.; Schumann, D.; Ullmann, J. L.; Wallner, A.

2015-10-01

The neutron capture cross section of the s -process branch nucleus 63Ni affects the abundances of other nuclei in its region, especially 63Cu and 64Zn. In order to determine the energy-dependent neutron capture cross section in the astrophysical energy region, an experiment at the Los Alamos National Laboratory has been performed using the calorimetric 4 π BaF2 array DANCE. The (n ,γ ) cross section of 63Ni has been determined relative to the well-known 197Au standard with uncertainties below 15%. Various 63Ni resonances have been identified based on the Q value. Furthermore, the s -process sensitivity of the new values was analyzed with the new network calculation tool NETZ.

Azadirachta indica (neem) leaves mediated synthesis of SnO2/NiO nanocomposite and assessment of its photocatalytic activity

NASA Astrophysics Data System (ADS)

Varshney, Bhaskar; Shoeb, Mohd; Siddiqui, M. J.; Azam, Ameer; Mobin, Mohammad

2018-05-01

SnO2/NiO nanocomposite are prepared by using a simple cost effective and ecofriendly green soft template method followed by ultrasonication treatment further by calcination at 300 °C. The resulting nanocatalysts were characterized by X-ray diffraction (XRD), UV-Visible spectroscopy and transmission electron microscopy (TEM). The SnO2-NiO photocatalyst was made of a mesoporous network of aggregated NiO and cassiterite SnO2 nanocrystallites, the size of which was estimated to be 16.68 nm and 13.17 nm, respectively, after calcination. According to UV-visible spectroscopy, the evident energy band gap value of the SnO2-NiO photocatalyst was estimated to be 3.132 eV to be compared with those of pure SnO2, that is, 3.7 eV. Moreover, the heterostructure SnO2-NiO photocatalyst showed much higher photocatalytic activities for the degradation of methylene blue than those of individual SnO2 and NiO nanomaterials. This behaviour was rationalized in terms of better charge separation and the suppression of charge recombination in the SnO2-NiO photocatalyst because of the energy difference between the conduction band edges of SnO2 and NiO as evidenced by the band alignment determination. Finally, this mesoporous SnO2-NiO heterojunction nanocatalyst was stable and could be easily recycled several times opening new avenues for potential industrial applications.

Shock compression response of cold-rolled Ni/Al multilayer composites

NASA Astrophysics Data System (ADS)

Specht, Paul E.; Weihs, Timothy P.; Thadhani, Naresh N.

2017-01-01

Uniaxial strain, plate-on-plate impact experiments were performed on cold-rolled Ni/Al multilayer composites and the resulting Hugoniot was determined through time-resolved measurements combined with impedance matching. The experimental Hugoniot agreed with that previously predicted by two dimensional (2D) meso-scale calculations [Specht et al., J. Appl. Phys. 111, 073527 (2012)]. Additional 2D meso-scale simulations were performed using the same computational method as the prior study to reproduce the experimentally measured free surface velocities and stress profiles. These simulations accurately replicated the experimental profiles, providing additional validation for the previous computational work.

How strong was the 2015/2016 El Niño event?

NASA Astrophysics Data System (ADS)

Iskandar, Iskhaq; Lestari, DeniOkta; Utari, PutriAdia; Sari, QurniaWulan; Setiabudidaya, Dedi; Mardiansyah, Wijaya; Supardi; Rozirwan

2018-04-01

On the interannual timescale, the Indonesian climate is strongly influenced by a coupled ocean-atmosphere modes in the tropical Pacific Ocean. During a warm phase (El Niño event), negative sea surface temperature anomalies (SSTA) in the western tropical Pacific lead to suppress convection activities causing reduce precipitation over the maritime continent. The situation is reverse during the cold season(La Niña event). In this study, the evolution of 2015/2016 El Niño event is evaluated based on the collected data by the Tropical Atmosphere Ocean/Triangle Trans-Ocean Buoy Network (TAO/TRITON) buoys. The results show that the evolution of the event has started in boreal spring (April – May 2015). It came to thepeak in boreal fall/winter (October – December 2015). The event lasted until boreal spring before it terminated in April/May 2016. In addition, the intensity of the event is classified as a strong event, and it is one of the strongest El Niño events during the last three decades.

Crystal engineering on superpolyhedral building blocks in metal-organic frameworks applied in gas adsorption.

PubMed

Chen, Ying Pin; Liu, Tian Fu; Fordham, Stephen; Zhou, Hong Cai

2015-12-01

Two metal-organic frameworks [PCN-426(Ni) and PCN-427(Cu)] have been designed and synthesized to investigate the structure predictability using a SBB (supermolecular building blocks) approach. Tetratopic ligands featuring 120° angular carboxylate moieties were coordinated with a [Ni3(μ3-O)] cluster and a [Cu2O2] unit, respectively. As topologically predicted, 4-connected networks with square coordination adopted the nbo net for the Ni-MOF and ssb net for the Cu-MOF. PCN-426(Ni) was augmented with 12-connected octahedral SBBs, while PCN-427(Cu) was constructed with tetragonal open channels. After a CO2 supercritical drying procedure, the PCN-426(Ni) possessed a Brunauer-Emmett-Teller (BET) surface area as high as 3935 m(2) g(-1) and impressively high N2 uptake of 1500 cm(3) g(-1). This work demonstrates the generalization of the SBB strategy, finding an alternative to inconvenient synthetic processes to achieve the desired structural features.

Nanoporous Ni(OH)2 thin film on 3D Ultrathin-graphite foam for asymmetric supercapacitor.

PubMed

Ji, Junyi; Zhang, Li Li; Ji, Hengxing; Li, Yang; Zhao, Xin; Bai, Xin; Fan, Xiaobin; Zhang, Fengbao; Ruoff, Rodney S

2013-07-23

Nanoporous nickel hydroxide (Ni(OH)2) thin film was grown on the surface of ultrathin-graphite foam (UGF) via a hydrothermal reaction. The resulting free-standing Ni(OH)2/UGF composite was used as the electrode in a supercapacitor without the need for addition of either binder or metal-based current collector. The highly conductive 3D UGF network facilitates electron transport and the porous Ni(OH)2 thin film structure shortens ion diffusion paths and facilitates the rapid migration of electrolyte ions. An asymmetric supercapacitor was also made and studied with Ni(OH)2/UGF as the positive electrode and activated microwave exfoliated graphite oxide ('a-MEGO') as the negative electrode. The highest power density of the fully packaged asymmetric cell (44.0 kW/kg) was much higher (2-27 times higher), while the energy density was comparable to or higher, than high-end commercially available supercapacitors. This asymmetric supercapacitor had a capacitance retention of 63.2% after 10,000 cycles.

Analysis of reliability for multi-ring interconnection of RPR networks

NASA Astrophysics Data System (ADS)

Liu, Jia; Jin, Depeng; Zeng, Lieguang; Li, Yong

2008-11-01

In this paper, the reliability and MTTF (Mean Time to Failure) for multi-ring RPR (Resilient Packet Ring) are calculated on the conditions of single-link failures, double-link failures and no failure, respectively. The parameters such as the total number of stations N, the number of the sub-rings R, and the distribution of Ni which represents the number of the stations in the i-th sub-ring (1<=i<=R) are contained in the formulas. The relationship between the value of the reliability/MTTF and the parameters N, R and Ni is analyzed. The result shows that reliability/MTTF of the RPR multi-rings is increasing while the variance of Ni is decreasing. It is also proved that the value of the reliability/MTTF is maximum when Ni=Nj ( i ≠j and 1<=i, j<=R) by using Lagrange multipliers method, i.e. the condition of the optimal reliability of multi-ring RPR is satisfied when var(Ni) =0.

A Strategy for Fabricating Porous PdNi@Pt Core-shell Nanostructures and Their Enhanced Activity and Durability for the Methanol Electrooxidation

PubMed Central

Liu, Xinyu; Xu, Guangrui; Chen, Yu; Lu, Tianhong; Tang, Yawen; Xing, Wei

2015-01-01

Three-dimensionally (3D) porous morphology of nanostructures can effectively improve their electrocatalytic activity and durability for various electrochemical reactions owing to big surface area and interconnected structure. Cyanogel, a jelly-like inorganic polymer, can be used to synthesize various three-dimensionally (3D) porous alloy nanomaterials owing to its double-metal property and particular 3D backbone. Here, 3D porous PdNi@Pt core-shell nanostructures (CSNSs) are facilely synthesized by first preparing the Pd-Ni alloy networks (Pd-Ni ANWs) core via cyanogel-reduction method followed by a galvanic displacement reaction to generate the Pt-rich shell. The as-synthesized PdNi@Pt CSNSs exhibit a much improved catalytic activity and durability for the methanol oxidation reaction (MOR) in the acidic media compared to the commercial used Pt black because of their specific structural characteristics. The facile and mild method described herein is highly attractive for the synthisis of 3D porous core-shell nanostructures. PMID:25557190

Multiscale tomographic analysis of heterogeneous cast Al-Si-X alloys.

PubMed

Asghar, Z; Requena, G; Sket, F

2015-07-01

The three-dimensional microstructure of cast AlSi12Ni and AlSi10Cu5Ni2 alloys is investigated by laboratory X-ray computed tomography, synchrotron X-ray computed microtomography, light optical tomography and synchrotron X-ray computed microtomography with submicrometre resolution. The results obtained with each technique are correlated with the size of the scanned volumes and resolved microstructural features. Laboratory X-ray computed tomography is sufficient to resolve highly absorbing aluminides but eutectic and primary Si remain unrevealed. Synchrotron X-ray computed microtomography at ID15/ESRF gives better spatial resolution and reveals primary Si in addition to aluminides. Synchrotron X-ray computed microtomography at ID19/ESRF reveals all the phases ≥ ∼1 μm in volumes about 80 times smaller than laboratory X-ray computed tomography. The volumes investigated by light optical tomography and submicrometre synchrotron X-ray computed microtomography are much smaller than laboratory X-ray computed tomography but both techniques provide local chemical information on the types of aluminides. The complementary techniques applied enable a full three-dimensional characterization of the microstructure of the alloys at length scales ranging over six orders of magnitude. © 2015 The Authors Journal of Microscopy © 2015 Royal Microscopical Society.

Line-plane broadcasting in a data communications network of a parallel computer

DOEpatents

Archer, Charles J.; Berg, Jeremy E.; Blocksome, Michael A.; Smith, Brian E.

2010-06-08

Methods, apparatus, and products are disclosed for line-plane broadcasting in a data communications network of a parallel computer, the parallel computer comprising a plurality of compute nodes connected together through the network, the network optimized for point to point data communications and characterized by at least a first dimension, a second dimension, and a third dimension, that include: initiating, by a broadcasting compute node, a broadcast operation, including sending a message to all of the compute nodes along an axis of the first dimension for the network; sending, by each compute node along the axis of the first dimension, the message to all of the compute nodes along an axis of the second dimension for the network; and sending, by each compute node along the axis of the second dimension, the message to all of the compute nodes along an axis of the third dimension for the network.

Line-plane broadcasting in a data communications network of a parallel computer

DOEpatents

Archer, Charles J.; Berg, Jeremy E.; Blocksome, Michael A.; Smith, Brian E.

2010-11-23

Methods, apparatus, and products are disclosed for line-plane broadcasting in a data communications network of a parallel computer, the parallel computer comprising a plurality of compute nodes connected together through the network, the network optimized for point to point data communications and characterized by at least a first dimension, a second dimension, and a third dimension, that include: initiating, by a broadcasting compute node, a broadcast operation, including sending a message to all of the compute nodes along an axis of the first dimension for the network; sending, by each compute node along the axis of the first dimension, the message to all of the compute nodes along an axis of the second dimension for the network; and sending, by each compute node along the axis of the second dimension, the message to all of the compute nodes along an axis of the third dimension for the network.

Dosimetric changes with computed tomography automatic tube-current modulation techniques.

PubMed

Spampinato, Sofia; Gueli, Anna Maria; Milone, Pietro; Raffaele, Luigi Angelo

2018-04-06

The study is aimed at a verification of dose changes for a computed tomography automatic tube-current modulation (ATCM) technique. For this purpose, anthropomorphic phantom and Gafchromic ® XR-QA2 films were used. Radiochromic films were cut according to the shape of two thorax regions. The ATCM algorithm is based on noise index (NI) and three exam protocols with different NI were chosen, of which one was a reference. Results were compared with dose values displayed by the console and with Poisson statistics. The information obtained with radiochromic films has been normalized with respect to the NI reference value to compare dose percentage variations. Results showed that, on average, the information reported by the CT console and calculated values coincide with measurements. The study allowed verification of the dose information reported by the CT console for an ATCM technique. Although this evaluation represents an estimate, the method can be a starting point for further studies.

Design and fabrication of highly open nickel cobalt sulfide nanosheets on Ni foam for asymmetric supercapacitors with high energy density and long cycle-life

NASA Astrophysics Data System (ADS)

Zha, Daosong; Fu, Yongsheng; Zhang, Lili; Zhu, Junwu; Wang, Xin

2018-02-01

Nickel cobalt sulfides (NiCo-S) are promising electrode materials for high-performance supercapacitors but normally show poor rate capability and unsatisfactory long-term endurance. To overcome these disadvantages, a properly constructed electrode architecture with abundant electron transport channels, excellent electronic conductivity and robust structural stability is required. Herein, considering that in situ transformation can mostly retain the specific structural advantages of the precursors, a two-step strategy is purposefully developed to construct a binder-free electrode composed of interconnected NiCo-S nanosheets on Ni foam (NiCo-S/NF), in which NiCo-S/NF is synthesized via the in situ sulfuration of networked acetate anion-intercalated nickel cobalt layered double hydroxide nanosheets loaded on Ni foam (A-NiCo-LDH/NF). Noticeably, the optimized Ni1Co1-S/NF exhibits an ultrahigh specific capacitance of 2553.9 F g-1 at 0.5 A g-1, excellent rate capability (1898.1 F g-1 at 50 A g-1) and superior cycling stability (nearly 90% capacitance retention after 10,000 cycles). Furthermore, the assembled asymmetric supercapacitor based on Ni1Co1-S/NF demonstrates a high energy density of 58.1 Wh kg-1 at a power density of 796 W kg-1 and impressive long-term durability even after a repeated charge/discharge process as long as 70,000 cycles (∼92% capacitance retention). The attractive properties endow the Ni1Co1-S/NF electrode with significant potential for high-performance energy storage devices.

In Situ Growth of Free-Standing All Metal Oxide Asymmetric Supercapacitor.

PubMed

Yin, Bo-Si; Wang, Zhen-Bo; Zhang, Si-Wen; Liu, Chang; Ren, Qing-Qing; Ke, Ke

2016-10-05

Metal oxides have attracted renewed interest in applications as energy storage and conversion devices. Here, a new design is reported to acquire an asymmetric supercapacitor assembled by all free-standing metal oxides. The positive electrode is made of 3D NiO open porous nanoribbons network on nickel foam and the negative electrode is composed of SnO 2 /MnO 2 nanoflakes grown on carbon cloth (CC) substrate. The combination of two metal oxide electrodes which replaced the traditional group of carbon materials together with metal oxide has achieved a higher energy density. The self-supported 3D NiO nanoribbons network demonstrates a high specific capacitance and better cycle performance without obvious mechanical deformation despite of undergoing harsh bulk redox reactions. The SnO 2 /MnO 2 nanoflakes as the pseudocapacitive electrode exhibit a wide range of voltage window (-1 to 1 V), which is conducive to electrochemical energy storage. The (CC/SnO 2 /MnO 2 )(-)//(NiO/Ni foam)(+) asymmetric supercapacitor device delivers an energy density of 64.4 Wh kg -1 (at a power density of 250 W kg -1 ) and two devices in series are applied to light up 24 red LEDs for about 60 s. The outstanding electrochemical properties of the device hold great promise for long-life, high-energy, and high-power energy storage/conversion applications.

Simulation of water solutions of Ni 2+ at infinite dilution

NASA Astrophysics Data System (ADS)

Natália, M.; Cordeiro, D. S.; Ignaczak, Anna; Gomes, José A. N. F.

1993-10-01

A new ab initio pair potential is developed to describe the nickel—water interactions in Ni(II) aqueous solutions. Results of Monte Carlo simulations for the Ni(II)(H 2O) 200 system are presented for this pair potential with and without three-body classical polarization terms (the water—water interaction is described by the ab initio MCY potential). The structure of the solution around Ni(II) is discussed in terms of radial distribution functions, coordination numbers and thermal ellipsoids. The results show that the three-body terms have a non-negligible effect on the simulated solution. In fact, the experimental coordination number of six is reproduced with the full potential while a higher value is predicted when the simple pairwise-additive potential is used. The equilibrium NiO distance for the first hydration shell is also dependent on the use of the three-body terms. Comparison of our distribution functions with those obtained by neutron-diffraction experiments shows a reasonable quantitative agreement. Statistical pattern recognition analysis has also been applied to our simulations in order to better understand the local thermal motion of the water molecules around the metal ion. In this way, thermal ellipsoids have been computed (and graphically displayed) for each atom of the water molecules belonging to the Ni(II) first hydration shell. This analysis revealed that the twisting and bending motions are greater than the radial motion, and that the hydrogens have a higher mobility than the oxygens. In addition, a thermodynamic perturbation method has been incorporated in our Monte Carlo procedure in order to compute the free energy of hydration for the Ni(II) ion. Agreement between these results and the experimental ones is also sufficiently reasonable to demonstrate the feasibility of this new potential for the nickel—water interactions.

On the neutralization in low energy ion scattering spectroscopy (leiss): He + ions on clean and oxygen covered Ni(001) surfaces

NASA Astrophysics Data System (ADS)

Preuss, E.

1981-10-01

A formula for the He + ion survival probability against neutralization is presented, which was derived from the fit of the azimuthal angular dependence of the Ni peak heights on clean and O covered Ni(001) surfaces observed in LEISS experiments and computer simulations. The formula contains a collision- and two Auger-type neutralization terms for the ion trajectories prolonged by multiple collisions above the "neutralization surface plane", which was assumed to be corrugated and shaped like muffin-tins.

A semisynthetic strategy leads to alteration of the backbone amidate ligand in the NiSOD active site

DOE PAGES

Campeciño, Julius O.; Dudycz, Lech W.; Tumelty, David; ...

2015-07-01

Computational investigations have implicated the amidate ligand in nickel superoxide dismutase (NiSOD) in stabilizing Ni-centered redox catalysis and in preventing cysteine thiolate ligand oxidation. To test these predictions, we have used an experimental approach utilizing a semisynthetic scheme that employs native chemical ligation of a pentapeptide (HCDLP) to recombinant S. coelicolor NiSOD lacking these N-terminal residues, NΔ5-NiSOD. Wild-type enzyme produced in this manner exhibits the characteristic spectral properties of recombinant WT-NiSOD and is as catalytically active. The semisynthetic scheme was also employed to construct a variant where the amidate ligand was converted to a secondary amine, H1*-NiSOD, a novel strategymore » that retains a backbone N-donor atom. The H1*-NiSOD variant was found to have only ~1% of the catalytic activity of the recombinant wild-type enzyme, and had altered spectroscopic properties. X-ray absorption spectroscopy reveals a four-coordinate planar site with N 2S 2-donor ligands, consistent with electronic absorption spectroscopic results indicating that the Ni center in H1*-NiSOD is mostly reduced in the as-isolated sample, as opposed to 50:50 Ni(II)/Ni(III) mixture that is typical for the recombinant wild-type enzyme. The EPR spectrum of as-isolated H1*-NiSOD accounts for ~11% of the Ni in the sample and is similar to WT-NiSOD, but more axial, with g z < g x,y. 14N-hyperfine is observed on g z« less

Inkjet Printing NiO-Based p-Type Dye-Sensitized Solar Cells.

PubMed

Brisse, R; Faddoul, R; Bourgeteau, T; Tondelier, D; Leroy, J; Campidelli, S; Berthelot, T; Geffroy, B; Jousselme, B

2017-01-25

Fabrication at low cost of transparent p-type semiconductors with suitable electronic properties is essential toward the scalability of many electronic devices, especially for photovoltaic and photocatalytic applications. In this context, the synthesis of mesoporous NiO films through inkjet printing of a sol-gel ink was investigated for the first time. Nickel chloride and Pluronic F-127, used as nickel oxide precursor and pore-forming agent, respectively, were formulated in a water/ethanol mixture to prepare a jettable ink for Dimatix printer. Multilayer NiO films were formed, and different morphologies could be obtained by playing on the interlayer thermal treatment. At low temperature (30 °C), a porous nanoparticulate-nanofiber dual-pore structure was observed. On the other hand, with a high temperature treatment (450 °C), nanoparticulate denser films without any dual structure were obtained. The mechanism for NiO formation during the final sintering step, investigated by means of X-ray photolectron spectroscopy, shows that a Ni(OH) 2 species is an intermediate between NiCl 2 and NiO. The different morphologies and thicknesses of the NiO films were correlated to their performance in a p-DSSC configuration, using a new push-pull dye (so-called "RBG-174") and an iodine-based electrolyte. Moreover, the positive impact of a nanometric NiO x layer deposited by spin-coating and introduced between FTO and the NiO mesoporous network is highlighted in the present work. The best results were obtained with NiO x /four layer-NiO mesoporous photocathodes of 860 nm, with a current density at the short circuit of 3.42 mA cm -2 (irradiance of 100 mW cm -2 spectroscopically distributed following AM 1.5).

Curie-type paramagnetic NMR relaxation in the aqueous solution of Ni(II).

PubMed

Mareš, Jiří; Hanni, Matti; Lantto, Perttu; Lounila, Juhani; Vaara, Juha

2014-04-21

Ni(2+)(aq) has been used for many decades as a model system for paramagnetic nuclear magnetic resonance (pNMR) relaxation studies. More recently, its magnetic properties and also nuclear magnetic relaxation rates have been studied computationally. We have calculated electron paramagnetic resonance and NMR parameters using quantum-mechanical (QM) computation of molecular dynamics snapshots, obtained using a polarizable empirical force field. Statistical averages of hyperfine coupling, g- and zero-field splitting tensors, as well as the pNMR shielding terms, are compared to the available experimental and computational data. In accordance with our previous work, the isotropic hyperfine coupling as well as nuclear shielding values agree well with experimental measurements for the (17)O nuclei of water molecules in the first solvation shell of the nickel ion, whereas larger deviations are found for (1)H centers. We report, for the first time, the Curie-type contribution to the pNMR relaxation rate using QM calculations together with Redfield relaxation theory. The Curie relaxation mechanism is analogous to chemical shift anisotropy relaxation, well-known in diamagnetic NMR. Due to the predominance of other types of paramagnetic relaxation mechanisms for this system, it is possible to extract the Curie term only computationally. The Curie mechanism alone would result in around 16 and 20 s(-1) of relaxation rates (R1 and R2 respectively) for the (1)H nuclei of water molecules bonded to the Ni(2+) center, in a magnetic field of 11.7 T. The corresponding (17)O relaxation rates are around 33 and 38 s(-1). We also report the Curie contribution to the relaxation rate for molecules beyond the first solvation shell in a 1 M solution of Ni(2+) in water.

Mutual control of axial and equatorial ligands: model studies with [Ni]-bacteriochlorophyll-a.

PubMed

Yerushalmi, Roie; Noy, Dror; Baldridge, Kim K; Scherz, Avigdor

2002-07-17

Modification of the metal's electronic environment by ligand association and dissociation in metalloenzymes is considered cardinal to their catalytic activity. We have recently presented a novel system that utilizes the bacteriochlorophyll (BChl) macrocycle as a ligand and reporter. This system allows for charge mobilization in the equatorial plane and experimental estimate of changes in the electronic charge density around the metal with no modification of the metal's chemical environment. The unique spectroscopy, electrochemistry and coordination chemistry of [Ni]-bacteriochlorophyll ([Ni]-BChl) enable us to follow directly fine details and steps involved in the function of the metal redox center. This approach is utilized here whereby electro-chemical reduction of [Ni]-BChl to the monoanion [Ni]-BChl(-) results in reversible dissociation of biologically relevant axial ligands. Similar ligand dissociation was previously detected upon photoexcitation of [Ni]-BChl (Musewald, C.; Hartwich, G.; Lossau, H.; Gilch, P.; Pollinger-Dammer, F.; Scheer, H.; Michel-Beyerle, M. E. J. Phys. Chem. B 1999, 103, 7055-7060 and Noy, D.; Yerushalmi, R.; Brumfeld, V.; Ashur, I.; Baldridge, K. K.; Scheer, H.; Scherz, A. J. Am. Chem. Soc. 2000, 122, 3937-3944). The electrochemical measurements and quantum mechanical (QM) calculations performed here for the neutral, singly reduced, monoligated, and singly reduced, monoligated [Ni]-BChl suggest the following: (a) Electroreduction, although resulting in a pi anion [Ni]-BChl(-) radical, causes electron density migration to the [Ni]-BChl core. (b) Reduction of nonligated [Ni]-BChl does not change the macrocycle conformation, whereas axial ligation results in a dramatic expansion of the metal core and a flattening of the highly ruffled macrocycle conformation. (c) In both the monoanion and singly excited [Ni]-BChl ([Ni]-BChl*), the frontier singly occupied molecular orbital (SOMO) has a small but nonnegligible metal character. Finally, (d) computationally, we found that a reduction of [Ni]-BChl*imidazole results in a weaker metal-axial ligand bond. Yet, it remains weakly bound in the gas phase. The experimentally observed ligand dissociation is accounted for computationally when solvation is considered. On the basis of the experimental observations and QM calculations, we propose a mechanism whereby alterations in the equatorial pi system and modulation of sigma bonding between the axial ligands and the metal core are mutually correlated. Such a mechanism highlights the dynamic role of axial ligands in regulating the activity of metal centers such as factor F430 (F430), a nickel-based coenzyme that is essential in methanogenic archea.

Facile one-pot synthesis and characterization of nickel supported on hierarchically porous carbon

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kotbagi, Trupti V.; Hakat, Yasemin; Bakker, Martin G., E-mail: Bakker@ua.edu

2016-01-15

Highlights: • Novel, inexpensive, one-pot, synthesis method for Ni on hierarchically porous carbon. • Disappearance of surfactant mesopores seen with incorporation of nickel. • Distribution of Ni nanoparticles on the hierarchically porous carbon support was studied by SEM. • Nickel nanoparticles were dispersed on macropore walls and not within carbon. - Abstract: Described is a novel, facile route for the synthesis of nickel supported on hierarchically porous carbon (Ni/HPC) using a one-pot co-gelation sol–gel method. Ni/HPC with varying nickel loadings (0.5, 1, 2.5 and 5 wt% Ni) were synthesized and the materials characterized by nitrogen physisorption, X-ray diffraction (XRD), scanningmore » electron microscopy (SEM), and Fourier transform infrared (FTIR) and Raman spectroscopies. The results show a three-dimensional network of disordered carbon with fine nickel nanoparticles of sizes ranging from 8 nm to 13 nm at 0.5 wt% Ni loading which gradually increased with increase in the Ni loading. The carbon structure was retained at the macropore level, but not at the mesoscale where the ordered mesopores were lost on nickel addition. The nickel nanoparticles were observed to grow on the surface of the ligaments. This may make them particularly suitable for low pressure Ni-catalyzed organic transformations e.g., hydrogenations, C–C coupling, C-heteroatom coupling, etc.« less

A climatology of the California Current System from a network of underwater gliders

NASA Astrophysics Data System (ADS)

Rudnick, Daniel L.; Zaba, Katherine D.; Todd, Robert E.; Davis, Russ E.

2017-05-01

Autonomous underwater gliders offer the possibility of sustained observation of the coastal ocean. Since 2006 Spray underwater gliders in the California Underwater Glider Network (CUGN) have surveyed along California Cooperative Oceanic Fisheries Investigations (CalCOFI) lines 66.7, 80.0, and 90.0, constituting the world's longest sustained glider network, to our knowledge. In this network, gliders dive between the surface and 500 m, completing a cycle in 3 h and covering 3 km in that time. Sections extend 350-500 km offshore and take 2-3 weeks to occupy. Measured variables include pressure, temperature, salinity, and depth-average velocity. The CUGN has amassed over 10,000 glider-days, covering over 210,000 km with over 95,000 dives. These data are used to produce a climatology whose products are for each variable a mean field, an annual cycle, and the anomaly from the annual cycle. The analysis includes a weighted least-squares fit to derive the mean and annual cycle, and an objective map to produce the anomaly. The final results are variables on rectangular grids in depth, distance offshore, and time. The mean fields are finely resolved sections across the main flows in the California Current System, including the poleward California Undercurrent and the equatorward California Current. The annual cycle shows a phase change from the surface to the thermocline, reflecting the effects of air/sea fluxes at the surface and upwelling in the thermocline. The interannual anomalies are examined with an emphasis on climate events of the last ten years including the 2009-2010 El Niño, the 2010-2011 La Niña, the warm anomaly of 2014-2015, and the 2015-2016 El Niño.

Fault tolerant hypercube computer system architecture

NASA Technical Reports Server (NTRS)

Madan, Herb S. (Inventor); Chow, Edward (Inventor)

1989-01-01

A fault-tolerant multiprocessor computer system of the hypercube type comprising a hierarchy of computers of like kind which can be functionally substituted for one another as necessary is disclosed. Communication between the working nodes is via one communications network while communications between the working nodes and watch dog nodes and load balancing nodes higher in the structure is via another communications network separate from the first. A typical branch of the hierarchy reporting to a master node or host computer comprises, a plurality of first computing nodes; a first network of message conducting paths for interconnecting the first computing nodes as a hypercube. The first network provides a path for message transfer between the first computing nodes; a first watch dog node; and a second network of message connecting paths for connecting the first computing nodes to the first watch dog node independent from the first network, the second network provides an independent path for test message and reconfiguration affecting transfers between the first computing nodes and the first switch watch dog node. There is additionally, a plurality of second computing nodes; a third network of message conducting paths for interconnecting the second computing nodes as a hypercube. The third network provides a path for message transfer between the second computing nodes; a fourth network of message conducting paths for connecting the second computing nodes to the first watch dog node independent from the third network. The fourth network provides an independent path for test message and reconfiguration affecting transfers between the second computing nodes and the first watch dog node; and a first multiplexer disposed between the first watch dog node and the second and fourth networks for allowing the first watch dog node to selectively communicate with individual ones of the computing nodes through the second and fourth networks; as well as, a second watch dog node operably connected to the first multiplexer whereby the second watch dog node can selectively communicate with individual ones of the computing nodes through the second and fourth networks. The branch is completed by a first load balancing node; and a second multiplexer connected between the first load balancing node and the first and second watch dog nodes, allowing the first load balancing node to selectively communicate with the first and second watch dog nodes.

First principles exploration of NiO and its ions NiO+ and NiO-

NASA Astrophysics Data System (ADS)

Sakellaris, Constantine N.; Mavridis, Aristides

2013-02-01

We present a high level ab initio study of NiO and its ions, NiO+ and NiO-. Employing variational multireference configuration interaction (MRCI) and single reference coupled-cluster methods combined with basis sets of quintuple quality, 54, 20, and 10 bound states of NiO, NiO+, and NiO- have been studied. For all these states, complete potential energy curves have been constructed at the MRCI level of theory; in addition, for the ground states of the three species core subvalence (3s23p6/Ni) and scalar relativistic effects have been taken into account. We report energetics, spectroscopic parameters, dipole moments, and spin-orbit coupling constants. The agreement with experiment is in the case of NiO good, but certain discrepancies that need further investigation have arisen in the case of the anion whose ground state remains computationally a tantalizing matter. The cation is experimentally almost entirely unexplored, therefore, the study of many states shall prove valuable to further investigators. The ground state symmetry, bond distances, and binding energies of NiO and NiO+ are (existing experimental values in parenthesis), X3Σ-(X3Σ-), re = 1.606 (1.62712) Å, D0 = 88.5 (89.2 ± 0.7) kcal/mol, and X4Σ-(?), re = 1.60(?) Å, D0 = 55 (62.4 ± 2.4) kcal/mol, respectively. The ground state of NiO- is 4Σ- (but 2Π experimentally) with D0 = 85-87 (89.2 ± 0.7) kcal/mol.

Estimation of Transformation Temperatures in Ti-Ni-Pd Shape Memory Alloys

NASA Astrophysics Data System (ADS)

Narayana, P. L.; Kim, Seong-Woong; Hong, Jae-Keun; Reddy, N. S.; Yeom, Jong-Taek

2018-03-01

The present study focused on estimating the complex nonlinear relationship between the composition and phase transformation temperatures of Ti-Ni-Pd shape memory alloys by artificial neural networks (ANN). The ANN models were developed by using the experimental data of Ti-Ni-Pd alloys. It was found that the predictions are in good agreement with the trained and unseen test data of existing alloys. The developed model was able to simulate new virtual alloys to quantitatively estimate the effect of Ti, Ni, and Pd on transformation temperatures. The transformation temperature behavior of these virtual alloys is validated by conducting new experiments on the Ti-rich thin film that was deposited using multi target sputtering equipment. The transformation behavior of the film was measured by varying the composition with the help of aging treatment. The predicted trend of transformational temperatures was explained with the help of experimental results.

Hierarchical Ni-Mo-S nanosheets on carbon fiber cloth: A flexible electrode for efficient hydrogen generation in neutral electrolyte.

PubMed

Miao, Jianwei; Xiao, Fang-Xing; Yang, Hong Bin; Khoo, Si Yun; Chen, Jiazang; Fan, Zhanxi; Hsu, Ying-Ya; Chen, Hao Ming; Zhang, Hua; Liu, Bin

2015-08-01

A unique functional electrode made of hierarchal Ni-Mo-S nanosheets with abundant exposed edges anchored on conductive and flexible carbon fiber cloth, referred to as Ni-Mo-S/C, has been developed through a facile biomolecule-assisted hydrothermal method. The incorporation of Ni atoms in Mo-S plays a crucial role in tuning its intrinsic catalytic property by creating substantial defect sites as well as modifying the morphology of Ni-Mo-S network at atomic scale, resulting in an impressive enhancement in the catalytic activity. The Ni-Mo-S/C electrode exhibits a large cathodic current and a low onset potential for hydrogen evolution reaction in neutral electrolyte (pH ~7), for example, current density of 10 mA/cm(2) at a very small overpotential of 200 mV. Furthermore, the Ni-Mo-S/C electrode has excellent electrocatalytic stability over an extended period, much better than those of MoS2/C and Pt plate electrodes. Scanning and transmission electron microscopy, Raman spectroscopy, x-ray diffraction, x-ray photoelectron spectroscopy, and x-ray absorption spectroscopy were used to understand the formation process and electrocatalytic properties of Ni-Mo-S/C. The intuitive comparison test was designed to reveal the superior gas-evolving profile of Ni-Mo-S/C over that of MoS2/C, and a laboratory-scale hydrogen generator was further assembled to demonstrate its potential application in practical appliances.

Metal-Organic Framework-Derived NiSb Alloy Embedded in Carbon Hollow Spheres as Superior Lithium-Ion Battery Anodes.

PubMed

Yu, Litao; Liu, Jun; Xu, Xijun; Zhang, Liguo; Hu, Renzong; Liu, Jiangwen; Yang, Lichun; Zhu, Min

2017-01-25

The MOFs (metal-organic frameworks) have been extensively used for electrode materials due to their high surface area, permanent porosity, and hollow structure, but the role of antimony on the MOFs is unclear. In this work, we design the hollow spheres Ni-MOFs with SbCl 3 to synthesize NiSb⊂CHSs (NiSb-embedded carbon hollow spheres) via simple annealing and galvanic replacement reactions. The NiSb⊂CHSs inherited the advantages of Ni-MOFs with hollow structure, high surface area, and permanent porosity, and the NiSb nanoparticles are coated by the formed carbon particles which could effectively solve the problem of vigorous volume changes during the Li + insertion/extraction process. The porous and network structure could well provide an extremely reduced pathway for fast Li + diffusion and electron transport and provide extra free space for alleviating the structural strain. The NiSb⊂CHSs with these features were used as Li-ion batteries for the first time and exhibited excellent cycling performance, high specific capacity, and great rate capability. When coupled with a nanostructure LiMn 2 O 4 cathode, the NiSb⊂CHSs//LiMn 2 O 4 full cell also characterized a high voltage operation of ≈3.5 V, high rate capability (210 mA h g -1 at a current density of 2000 mA g -1 ), and high Coulombic efficiency of approximate 99%, meeting the requirement for the increasing demand for improved energy devices.

Removal of urea from dilute streams using RVC/nano-NiO x -modified electrode.

PubMed

Tammam, Reham H; Touny, Ahmed H; Saleh, Mahmoud M

2018-05-08

Reticulated vitreous carbon (RVC), a high surface area electrode (40 cm 2 /cm 3 ), has been modified with nickel oxide nanoparticles (nano-NiO x ) and used for electrochemical oxidation of urea from alkaline solution. For the cyclic voltammetry measurements, the used dimensions are 0.8 cm × 0.8 cm × 0.3 cm. The purpose was to offer high specific surface area using a porous open network structure to accelerate the electrochemical conversion. NiO x nanoparticles have been synthesized via an electrochemical route at some experimental conditions. The morphological, structural, and electrochemical properties of the RVC/nano-NiO x are characterized by using scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDX), cyclic voltammetry (CV), and potentiostatic measurements. The fabricated electrode, RVC/nano-NiO x , demonstrates high electrocatalytic activity towards urea oxidation in an alkaline electrolyte. The onset potential of the RVC/nano-NiO x compared to that of the planar GC/NiO x is shifted to more negative value with higher specific activity. The different loadings of the NiO x have a substantial influence on the conversion of urea which has been evaluated from concentration-time curves. The urea concentration decreases with time to a limit dependent on the loading extent. Maximum conversion is obtained at 0.86 mg of NiO x per cm 3 of the RVC matrix.

Dielectric property of NiTiO{sub 3} doped substituted ortho-chloropolyaniline composites

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lakshmi, Mohana; Faisal, Muhammad; Roy, Aashish S.

2013-11-15

Ortho-chloropolyaniline (OCP)-NiTiO{sub 3} composites have been synthesized via in-situ polymerization of ortho-chloroaniline with various weight percentages of NiTiO{sub 3.} Fourier Transform Infrared spectroscopic studies of Ortho-chloropolyaniline and its composites indicated the formation of composites as a result of Vander Waal's interaction between OCP and NiTiO{sub 3} particles. Surface morphology of OCP and OCP-NiTiO{sub 3} composites were studied using Scanning Electron Microscope (SEM). The SEM micrographs indicated a modified morphology after the composite formation. Dielectric properties and electric modulus of OCP and OCP-NiTiO{sub 3} composites have been investigated in the frequency range of 50 Hz – 5 MHz. It has beenmore » noticed that electrical resistance decreases with increase in weight percentage of NiTiO{sub 3} particles in polymer matrix as well as with applied frequency. The display of semicircular arcs in Cole-Cole plots indicates the formation of series resistor and capacitor in network causing a decrease in the relaxation time and as a result conductivity enhances in these composites. The facile and cost effective synthesis process and excellent dielectric and conductivity response of these materials makes them promising materials for practical applications.« less

Performance-Enhanced Activated Carbon Electrodes for Supercapacitors Combining Both Graphene-Modified Current Collectors and Graphene Conductive Additive.

PubMed

Wang, Rubing; Qian, Yuting; Li, Weiwei; Zhu, Shoupu; Liu, Fengkui; Guo, Yufen; Chen, Mingliang; Li, Qi; Liu, Liwei

2018-05-15

Graphene has been widely used in the active material, conductive agent, binder or current collector for supercapacitors, due to its large specific surface area, high conductivity, and electron mobility. However, works simultaneously employing graphene as conductive agent and current collector were rarely reported. Here, we report improved activated carbon (AC) electrodes (AC@G@NiF/G) simultaneously combining chemical vapor deposition (CVD) graphene-modified nickel foams (NiF/Gs) current collectors and high quality few-layer graphene conductive additive instead of carbon black (CB). The synergistic effect of NiF/Gs and graphene additive makes the performances of AC@G@NiF/G electrodes superior to those of electrodes with CB or with nickel foam current collectors. The performances of AC@G@NiF/G electrodes show that for the few-layer graphene addition exists an optimum value around 5 wt %, rather than a larger addition of graphene, works out better. A symmetric supercapacitor assembled by AC@G@NiF/G electrodes exhibits excellent cycling stability. We attribute improved performances to graphene-enhanced conductivity of electrode materials and NiF/Gs with 3D graphene conductive network and lower oxidation, largely improving the electrical contact between active materials and current collectors.

Dielectric property of NiTiO{sub 3} doped substituted ortho-chloropolyaniline composites

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lakshmi, Mohana; Faisal, Muhammad; Roy, Aashish S.

Ortho-chloropolyaniline (OCP)-NiTiO{sub 3} composites have been synthesized via in-situ polymerization of ortho-chloroaniline with various weight percentages of NiTiO{sub 3.} Fourier Transform Infrared spectroscopic studies of Ortho-chloropolyaniline and its composites indicated the formation of composites as a result of Vander Waal's interaction between OCP and NiTiO{sub 3} particles. Surface morphology of OCP and OCP-NiTiO{sub 3} composites were studied using Scanning Electron Microscope (SEM). The SEM micrographs indicated a modified morphology after the composite formation. Dielectric properties and electric modulus of OCP and OCP-NiTiO{sub 3} composites have been investigated in the frequency range of 50 Hz – 5 MHz. It has beenmore » noticed that electrical resistance decreases with increase in weight percentage of NiTiO{sub 3} particles in polymer matrix as well as with applied frequency. The display of semicircular arcs in Cole-Cole plots indicates the formation of series resistor and capacitor in network causing a decrease in the relaxation time and as a result conductivity enhances in these composites. The facile and cost effective synthesis process and excellent dielectric and conductivity response of these materials makes them promising materials for practical applications.« less

Enhanced tortuosity for electrolytes in microwave irradiated self-organized carbon-doped Ni/Co hydroxide nanocomposite electrodes with higher Ni/Co atomic ratio and rate capability for an asymmetric supercapacitor

NASA Astrophysics Data System (ADS)

Kumar, Niraj; Kumar, Viresh; Panda, H. S.

2017-11-01

We demonstrate a green, facile and rapid microwave-mediated process for fabricating carbon black (CB) incorporated Ni/Co hydroxide porous nanocomposites and study the effect of various mass loading of CB on supercapacitor performance. The structure and interactions between CB and Ni/Co hydroxide are characterized by using x-ray diffraction, Fourier-transform infrared spectroscopy and x-ray photoelectron spectroscopy, which suggest the miniaturization of the single-phase Ni/Co hydroxide formation time. A morphology study reveals that the addition of CB into Ni/Co hydroxide develops a loose network structure with well-defined architectural pores. In addition, the nanocomposites demonstrate noticeable improvements in porosity and atomic ratio of Ni/Co with an increasing percentage of carbon, which results in a higher diffusion of electrolytes, and hence electrical conduction. The developed electrode materials exhibit a maximum specific capacitance value of 1526 Fg-1 at current density 1 Ag-1 with excellent cyclic stability (92% retention at 5000 cycles), energy density (76 Wh Kg-1), power density (250 W Kg-1) and rate capability. A solid state asymmetric supercapacitor device is fabricated and utilized to brighten a commercial LED effectively for validating real usage.

Enhanced tortuosity for electrolytes in microwave irradiated self-organized carbon-doped Ni/Co hydroxide nanocomposite electrodes with higher Ni/Co atomic ratio and rate capability for an asymmetric supercapacitor.

PubMed

Kumar, Niraj; Kumar, Viresh; Panda, H S

2017-11-03

We demonstrate a green, facile and rapid microwave-mediated process for fabricating carbon black (CB) incorporated Ni/Co hydroxide porous nanocomposites and study the effect of various mass loading of CB on supercapacitor performance. The structure and interactions between CB and Ni/Co hydroxide are characterized by using x-ray diffraction, Fourier-transform infrared spectroscopy and x-ray photoelectron spectroscopy, which suggest the miniaturization of the single-phase Ni/Co hydroxide formation time. A morphology study reveals that the addition of CB into Ni/Co hydroxide develops a loose network structure with well-defined architectural pores. In addition, the nanocomposites demonstrate noticeable improvements in porosity and atomic ratio of Ni/Co with an increasing percentage of carbon, which results in a higher diffusion of electrolytes, and hence electrical conduction. The developed electrode materials exhibit a maximum specific capacitance value of 1526 Fg -1 at current density 1 Ag -1 with excellent cyclic stability (92% retention at 5000 cycles), energy density (76 Wh Kg -1 ), power density (250 W Kg -1 ) and rate capability. A solid state asymmetric supercapacitor device is fabricated and utilized to brighten a commercial LED effectively for validating real usage.

Performance-Enhanced Activated Carbon Electrodes for Supercapacitors Combining Both Graphene-Modified Current Collectors and Graphene Conductive Additive

PubMed Central

Wang, Rubing; Qian, Yuting; Li, Weiwei; Zhu, Shoupu; Liu, Fengkui; Guo, Yufen; Chen, Mingliang; Li, Qi; Liu, Liwei

2018-01-01

Graphene has been widely used in the active material, conductive agent, binder or current collector for supercapacitors, due to its large specific surface area, high conductivity, and electron mobility. However, works simultaneously employing graphene as conductive agent and current collector were rarely reported. Here, we report improved activated carbon (AC) electrodes (AC@G@NiF/G) simultaneously combining chemical vapor deposition (CVD) graphene-modified nickel foams (NiF/Gs) current collectors and high quality few-layer graphene conductive additive instead of carbon black (CB). The synergistic effect of NiF/Gs and graphene additive makes the performances of AC@G@NiF/G electrodes superior to those of electrodes with CB or with nickel foam current collectors. The performances of AC@G@NiF/G electrodes show that for the few-layer graphene addition exists an optimum value around 5 wt %, rather than a larger addition of graphene, works out better. A symmetric supercapacitor assembled by AC@G@NiF/G electrodes exhibits excellent cycling stability. We attribute improved performances to graphene-enhanced conductivity of electrode materials and NiF/Gs with 3D graphene conductive network and lower oxidation, largely improving the electrical contact between active materials and current collectors. PMID:29762528

Computer simulations of disordering kinetics in irradiated intermetallic compounds

DOE Office of Scientific and Technical Information (OSTI.GOV)

Spaczer, M.; Caro, A.; Victoria, M.

1994-11-01

Molecular-dynamics computer simulations of collision cascades in intermetallic Cu[sub 3]Au, Ni[sub 3]Al, and NiAl have been performed to study the nature of the disordering processes in the collision cascade. The choice of these systems was suggested by the quite accurate description of the thermodynamic properties obtained using embedded-atom-type potentials. Since melting occurs in the core of the cascades, interesting effects appear as a result of the superposition of the loss (and subsequent recovery) of the crystalline order and the evolution of the chemical order, both processes being developed on different time scales. In our previous simulations on Ni[sub 3]Al andmore » Cu[sub 3]Au [T. Diaz de la Rubia, A. Caro, and M. Spaczer, Phys. Rev. B 47, 11 483 (1993)] we found a significant difference between the time evolution of the chemical short-range order (SRO) and the crystalline order in the cascade core for both alloys, namely the complete loss of the crystalline structure but only partial chemical disordering. Recent computer simulations in NiAl show the same phenomena. To understand these features we study the liquid phase of these three alloys and present simulation results concerning the dynamical melting of small samples, examining the atomic mobility, the relaxation time, and the saturation value of the chemical short-range order. An analytic model for the time evolution of the SRO is given.« less

The instrument for investigating magnetic fields of isochronous cyclotrons

NASA Astrophysics Data System (ADS)

Avreline, N. V.

2017-12-01

A new instrument was designed and implemented in order to increase the measurement accuracy of magnetic field maps for isochronous Cyclotrons manufactured by Advanced Cyclotron Systems Inc. This instrument uses the Hall Probe (HP) from New Zealand manufacturer Group3. The specific probe used is MPT-141 HP and can measure magnetic field in the range from 2G to 21kG. Use of a fast ADC NI9239 module and error reduction algorithms, based on a polynomial regression method, allowed to reduce the noise to 0.2G. The design of this instrument allows to measure high gradient magnetic fields, as the resolution of the HP arm angle is within 0.0005° and the radial position resolution is within 25μm. A set of National Instrument interfaces connected to a desktop computer through a network are used as base control and data acquisition systems.

Electrochemical synthesis of three-dimensional porous networks of nickel with different micro-nano structures for the fabrication of Ni/MnOx nanocomposites with enhanced supercapacitive performance

NASA Astrophysics Data System (ADS)

Ashassi-Sorkhabi, H.; La'le Badakhshan, P.

2017-10-01

We have electrochemically synthesized 3D-porous Ni/MnOx nanocomposites for supercapacitor applications. 3D porous micro-nanostructured networks of nickel were prepared using hydrogen bubbles as a dynamic template at different deposition potentials and times. The prepared nickel films were used then as 3D-porous substrates for anodic deposition of manganese oxide nanostructures. The effects of deposition potential and time on the structure of the prepared nickel scaffolds and especially on the capacitive behavior of the subsequently fabricated 3D-porous Ni/MnOx nanocomposites were investigated. The results show that the areal capacitance and especially the rate capability of prepared Ni/MnOx nanocomposites have improved with increasing the deposition potential or optimizing the deposition time of nickel films in the nanocomposites. The prepared 3D-porous Ni/MnOx nanocomposite, in which the nickel scaffold has been deposited at the potential of -6 V and duration of 90s, show almost the highest capacitive performance among all other prepared nanocomposites. This prepared nanocomposite, with the loading mass of 1.65 mg cm-2, showed the high areal capacitance of 654 mF cm-2 (396.4 F g-1) at the current density of 0.5 mA cm-2 (0.3 A g-1) in 0.5 M Na2SO4 solution. This nanocomposite also revealed the highest rate capability; the capacitance retention is about 63% (412 mF cm-2) with increasing the discharge rate from 0.5 to 20 mA cm-2, which is almost twice the observed amount of retention when the deposition potential of Ni films was -2 V (31%) or their deposition time was 45 s (34%). In addition, the prepared nanocomposite exhibited an outstanding cycling stability. The capacitance retention was about 98.91% after performing 2000 charge-discharge cycles.

Estimating temporal and spatial variation of ocean surface pCO2 in the North Pacific using a self-organizing map neural network technique

NASA Astrophysics Data System (ADS)

Nakaoka, S.; Telszewski, M.; Nojiri, Y.; Yasunaka, S.; Miyazaki, C.; Mukai, H.; Usui, N.

2013-09-01

This study uses a neural network technique to produce maps of the partial pressure of oceanic carbon dioxide (pCO2sea) in the North Pacific on a 0.25° latitude × 0.25° longitude grid from 2002 to 2008. The pCO2sea distribution was computed using a self-organizing map (SOM) originally utilized to map the pCO2sea in the North Atlantic. Four proxy parameters - sea surface temperature (SST), mixed layer depth, chlorophyll a concentration, and sea surface salinity (SSS) - are used during the training phase to enable the network to resolve the nonlinear relationships between the pCO2sea distribution and biogeochemistry of the basin. The observed pCO2sea data were obtained from an extensive dataset generated by the volunteer observation ship program operated by the National Institute for Environmental Studies (NIES). The reconstructed pCO2sea values agreed well with the pCO2sea measurements, with the root-mean-square error ranging from 17.6 μatm (for the NIES dataset used in the SOM) to 20.2 μatm (for independent dataset). We confirmed that the pCO2sea estimates could be improved by including SSS as one of the training parameters and by taking into account secular increases of pCO2sea that have tracked increases in atmospheric CO2. Estimated pCO2sea values accurately reproduced pCO2sea data at several time series locations in the North Pacific. The distributions of pCO2sea revealed by 7 yr averaged monthly pCO2sea maps were similar to Lamont-Doherty Earth Observatory pCO2sea climatology, allowing, however, for a more detailed analysis of biogeochemical conditions. The distributions of pCO2sea anomalies over the North Pacific during the winter clearly showed regional contrasts between El Niño and La Niña years related to changes of SST and vertical mixing.

Ni nanoparticles@Ni-Mo nitride nanorod arrays: a novel 3D-network hierarchical structure for high areal capacitance hybrid supercapacitors.

PubMed

Ruan, Yunjun; Lv, Lin; Li, Zhishan; Wang, Chundong; Jiang, Jianjun

2017-11-23

Because of the advanced nature of their high power density, fast charge/discharge time, excellent cycling stability, and safety, supercapacitors have attracted intensive attention for large-scale applications. Nevertheless, one of the obstacles for their further development is their low energy density caused by sluggish redox reaction kinetics, low electroactive electrode materials, and/or high internal resistance. Here, we develop a facile and simple nitridation process to successfully synthesize hierarchical Ni nanoparticle decorated Ni 0.2 Mo 0.8 N nanorod arrays on a nickel foam (Ni-Mo-N NRA/NF) from its NiMoO 4 precursor, which delivers a high areal capacity of 2446 mC cm -2 at a current density of 2 mA cm -2 and shows outstanding cycling stability. The superior performance of the Ni-Mo-N NRA/NF can be ascribed to the metallic conductive nature of the Ni-Mo nitride, the fast surface redox reactions for the electrolyte ions and electrode materials, and the low contacted resistance between the active materials and the current collectors. Furthermore, a hybrid supercapacitor (HSC) is assembled using the Ni-Mo-N NRA/NF as the positive electrode and reduced graphene oxide (RGO) as the negative electrode. The optimized HSC exhibits excellent electrochemical performance with a high energy density of 40.9 W h kg -1 at a power density of 773 W kg -1 and a retention of 80.1% specific capacitance after 6000 cycles. These results indicate that the Ni-Mo-N NRA/NF have a promising potential for use in high-performance supercapacitors.

Protonation states of intermediates in the reaction mechanism of [NiFe] hydrogenase studied by computational methods.

PubMed

Dong, Geng; Ryde, Ulf

2016-06-01

The [NiFe] hydrogenases catalyse the reversible conversion of H2 to protons and electrons. The active site consists of a Fe ion with one carbon monoxide, two cyanide, and two cysteine (Cys) ligands. The latter two bridge to a Ni ion, which has two additional terminal Cys ligands. It has been suggested that one of the Cys residues is protonated during the reaction mechanism. We have used combined quantum mechanical and molecular mechanics (QM/MM) geometry optimisations, large QM calculations with 817 atoms, and QM/MM free energy simulations, using the TPSS and B3LYP methods with basis sets extrapolated to the quadruple zeta level to determine which of the four Cys residues is more favourable to protonate for four putative states in the reaction mechanism, Ni-SIa, Ni-R, Ni-C, and Ni-L. The calculations show that for all states, the terminal Cys-546 residue is most easily protonated by 14-51 kJ/mol, owing to a more favourable hydrogen-bond pattern around this residue in the protein.

Correlation of martensitic transformation temperatures of Ni- Mn-Ga/Al-X alloys to non-bonding electron concentration

NASA Astrophysics Data System (ADS)

Ramudu, M.; Satish Kumar, A.; Seshubai, V.; Rajasekharan, T.

2015-02-01

The martensitic transformation TM of the alloys of Ni-Mn-Ga and Ni-Mn-Al show a general trend of increase with electron per atom ratio (e/a) calculated from the total number of electrons outside the rare gas shell of the atoms. However prediction of TM fails among iron substituted Ni-Mn-Ga alloys and those with In doped for Ga, due to the absence of a useful trend. A scheme of computing modified electron concentration is presented considering only the non-bonding electrons per atom Ne/a of the compounds, based on Pauling's ideas on the electronic structure of metallic elements. Systematic variation of TM with Ne/a is reproduced for a large number of alloys of Ni-Mn-Ga and the anomaly observed for Fe containing alloys with e/a disappears. The non-bonding electron concentration is thus demonstrated to be effective in predicting TM of shape memory alloys of Ni-Mn-Ga-X system including the isoelectronic compounds of Ni-Mn-Ga-In.

Prediction of precipitate evolution and martensite transformation in Ti-Ni-Cu shape memory alloys by computational thermodynamics

NASA Astrophysics Data System (ADS)

Povoden-Karadeniz, A.; Cirstea, D. C.; Kozeschnik, E.

2016-04-01

Ti-50Ni to Ti-55Ni (at.%) can be termed as the pioneer of shape memory alloys (SMA). Intermetallic precipitates play an important role for strengthening. Their influence on the start temperature of the martensitic transformation is a crucial property for the shape memory effect. Efforts for increasing the martensite start temperature include replacement of a part of Ni atoms by Cu. The influence of Cu-addition to Ti-Ni SMA on T0- temperatures and the character of the austenite-martensite transformation is evaluated using a new thermodynamic database for the Ti-Ni-system extended by Cu. Trends of precipitation of intermetallic phases are simulated by combining the assessed thermodynamics of the Ti-Ni-Cu system with assessed diffusion mobility data and kinetic models, as implemented in the solid-state transformation software MatCalc and are presented in the form of time-temperature-precipitation diagrams. Thermodynamic equilibrium considerations, complemented by predictive thermo-kinetic precipitation simulation, facilitates SMA alloy design and definition of optimized aging conditions.

Computational Modeling to Predict Fatigue Behavior of NiTi Stents: What Do We Need?

PubMed Central

Dordoni, Elena; Petrini, Lorenza; Wu, Wei; Migliavacca, Francesco; Dubini, Gabriele; Pennati, Giancarlo

2015-01-01

NiTi (nickel-titanium) stents are nowadays commonly used for the percutaneous treatment of peripheral arterial disease. However, their effectiveness is still debated in the clinical field. In fact a peculiar cyclic biomechanical environment is created before and after stent implantation, with the risk of device fatigue failure. An accurate study of the device fatigue behavior is of primary importance to ensure a successful stenting procedure. Regulatory authorities recognize the possibility of performing computational analyses instead of experimental tests for the assessment of medical devices. However, confidence in numerical methods is only possible after verification and validation of the models used. For the case of NiTi stents, mechanical properties are strongly dependent on the device dimensions and the whole treatments undergone during manufacturing process. Hence, special attention should be paid to the accuracy of the description of the device geometry and the material properties implementation into the numerical code, as well as to the definition of the fatigue limit. In this paper, a path for setting up an effective numerical model for NiTi stent fatigue assessment is proposed and the results of its application in a specific case study are illustrated. PMID:26011245

The research of computer network security and protection strategy

NASA Astrophysics Data System (ADS)

He, Jian

2017-05-01

With the widespread popularity of computer network applications, its security is also received a high degree of attention. Factors affecting the safety of network is complex, for to do a good job of network security is a systematic work, has the high challenge. For safety and reliability problems of computer network system, this paper combined with practical work experience, from the threat of network security, security technology, network some Suggestions and measures for the system design principle, in order to make the masses of users in computer networks to enhance safety awareness and master certain network security technology.

Computer hardware fault administration

DOEpatents

Archer, Charles J.; Megerian, Mark G.; Ratterman, Joseph D.; Smith, Brian E.

2010-09-14

Computer hardware fault administration carried out in a parallel computer, where the parallel computer includes a plurality of compute nodes. The compute nodes are coupled for data communications by at least two independent data communications networks, where each data communications network includes data communications links connected to the compute nodes. Typical embodiments carry out hardware fault administration by identifying a location of a defective link in the first data communications network of the parallel computer and routing communications data around the defective link through the second data communications network of the parallel computer.

Software For Monitoring A Computer Network

NASA Technical Reports Server (NTRS)

Lee, Young H.

1992-01-01

SNMAT is rule-based expert-system computer program designed to assist personnel in monitoring status of computer network and identifying defective computers, workstations, and other components of network. Also assists in training network operators. Network for SNMAT located at Space Flight Operations Center (SFOC) at NASA's Jet Propulsion Laboratory. Intended to serve as data-reduction system providing windows, menus, and graphs, enabling users to focus on relevant information. SNMAT expected to be adaptable to other computer networks; for example in management of repair, maintenance, and security, or in administration of planning systems, billing systems, or archives.

Hacking Social Networks: Examining the Viability of Using Computer Network Attack Against Social Networks

DTIC Science & Technology

2007-03-01

NAVAL POSTGRADUATE SCHOOL MONTEREY, CALIFORNIA THESIS Approved for public release; distribution is unlimited. HACKING SOCIAL NETWORKS : EXAMINING THE...VIABILITY OF USING COMPUTER NETWORK ATTACK AGAINST SOCIAL NETWORKS by Russell G. Schuhart II March 2007 Thesis Advisor: David Tucker Second Reader...Master’s Thesis 4. TITLE AND SUBTITLE: Hacking Social Networks : Examining the Viability of Using Computer Network Attack Against Social Networks 6. AUTHOR

Many-body ab initio diffusion quantum Monte Carlo applied to the strongly correlated oxide NiO

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mitra, Chandrima; Krogel, Jaron T.; Santana, Juan A.

2015-10-28

We present a many-body diffusion quantum Monte Carlo (DMC) study of the bulk and defect properties of NiO. We find excellent agreement with experimental values, within 0.3%, 0.6%, and 3.5% for the lattice constant, cohesive energy, and bulk modulus, respectively. The quasiparticle bandgap was also computed, and the DMC result of 4.72 (0.17) eV compares well with the experimental value of 4.3 eV. Furthermore, DMC calculations of excited states at the L, Z, and the gamma point of the Brillouin zone reveal a flat upper valence band for NiO, in good agreement with Angle Resolved Photoemission Spectroscopy results. To studymore » defect properties, we evaluated the formation energies of the neutral and charged vacancies of oxygen and nickel in NiO. A formation energy of 7.2 (0.15) eV was found for the oxygen vacancy under oxygen rich conditions. For the Ni vacancy, we obtained a formation energy of 3.2 (0.15) eV under Ni rich conditions. These results confirm that NiO occurs as a p-type material with the dominant intrinsic vacancy defect being Ni vacancy.« less

In situ and theoretical studies for the dissociation of water on an active Ni/CeO2 catalyst: importance of strong metal-support interactions for the cleavage of O-H bonds.

PubMed

Carrasco, Javier; López-Durán, David; Liu, Zongyuan; Duchoň, Tomáš; Evans, Jaime; Senanayake, Sanjaya D; Crumlin, Ethan J; Matolín, Vladimir; Rodríguez, José A; Ganduglia-Pirovano, M Verónica

2015-03-23

Water dissociation is crucial in many catalytic reactions on oxide-supported transition-metal catalysts. Supported by experimental and density-functional theory results, the effect of the support on OH bond cleavage activity is elucidated for nickel/ceria systems. Ambient-pressure O 1s photoemission spectra at low Ni loadings on CeO2 (111) reveal a substantially larger amount of OH groups as compared to the bare support. Computed activation energy barriers for water dissociation show an enhanced reactivity of Ni adatoms on CeO2 (111) compared with pyramidal Ni4 particles with one Ni atom not in contact with the support, and extended Ni(111) surfaces. At the origin of this support effect is the ability of ceria to stabilize oxidized Ni(2+) species by accommodating electrons in localized f-states. The fast dissociation of water on Ni/CeO2 has a dramatic effect on the activity and stability of this system as a catalyst for the water-gas shift and ethanol steam reforming reactions. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Constructing Precisely Computing Networks with Biophysical Spiking Neurons.

PubMed

Schwemmer, Michael A; Fairhall, Adrienne L; Denéve, Sophie; Shea-Brown, Eric T

2015-07-15

While spike timing has been shown to carry detailed stimulus information at the sensory periphery, its possible role in network computation is less clear. Most models of computation by neural networks are based on population firing rates. In equivalent spiking implementations, firing is assumed to be random such that averaging across populations of neurons recovers the rate-based approach. Recently, however, Denéve and colleagues have suggested that the spiking behavior of neurons may be fundamental to how neuronal networks compute, with precise spike timing determined by each neuron's contribution to producing the desired output (Boerlin and Denéve, 2011; Boerlin et al., 2013). By postulating that each neuron fires to reduce the error in the network's output, it was demonstrated that linear computations can be performed by networks of integrate-and-fire neurons that communicate through instantaneous synapses. This left open, however, the possibility that realistic networks, with conductance-based neurons with subthreshold nonlinearity and the slower timescales of biophysical synapses, may not fit into this framework. Here, we show how the spike-based approach can be extended to biophysically plausible networks. We then show that our network reproduces a number of key features of cortical networks including irregular and Poisson-like spike times and a tight balance between excitation and inhibition. Lastly, we discuss how the behavior of our model scales with network size or with the number of neurons "recorded" from a larger computing network. These results significantly increase the biological plausibility of the spike-based approach to network computation. We derive a network of neurons with standard spike-generating currents and synapses with realistic timescales that computes based upon the principle that the precise timing of each spike is important for the computation. We then show that our network reproduces a number of key features of cortical networks including irregular, Poisson-like spike times, and a tight balance between excitation and inhibition. These results significantly increase the biological plausibility of the spike-based approach to network computation, and uncover how several components of biological networks may work together to efficiently carry out computation. Copyright © 2015 the authors 0270-6474/15/3510112-23$15.00/0.

Temperature dependence of Ni3S2 nanostructures with high electrochemical performance

NASA Astrophysics Data System (ADS)

Wang, Y. L.; Wei, X. Q.; Li, M. B.; Hou, P. Y.; Xu, X. J.

2018-04-01

Different Ni3S2 nanostructures have been successfully synthesized at different temperatures by a facile and efficient solvothermal method. The Ni3S2 nanostructures with three-dimensional (3D) nanosheets array and silkworm eggs-like morphologies were obtained by adjusting the reaction temperature. A large number of 3D nanosheets are interconnected to form an open network structure with porous of Ni3S2 at 180 °C, and electrochemical tests showed that the special structure exhibited the outstanding specific capacitance (1357 F g -1 at 1 A g-1) and excellent cycling stability (maintained 91% after 3000 cycles). In comparison, the performance of Ni3S2 silkworm eggs-like structure is not very perfect. This may be due to the fact that the 3D nanosheets with porous structure can improve the electrochemical performance by shortening effectively the diffusion path of electrolyte ions and increasing the active sites during charging and discharging. Among them, the reaction temperature is the main factor to control the formation of the 3D nanosheets array. These results indicated the Ni3S2 nanosheets promising applications as high-performance supercapacitor electrode materials.

Nanosheet Supported Single-Metal Atom Bifunctional Catalyst for Overall Water Splitting.

PubMed

Ling, Chongyi; Shi, Li; Ouyang, Yixin; Zeng, Xiao Cheng; Wang, Jinlan

2017-08-09

Nanosheet supported single-atom catalysts (SACs) can make full use of metal atoms and yet entail high selectivity and activity, and bifunctional catalysts can enable higher performance while lowering the cost than two separate unifunctional catalysts. Supported single-atom bifunctional catalysts are therefore of great economic interest and scientific importance. Here, on the basis of first-principles computations, we report a design of the first single-atom bifunctional eletrocatalyst, namely, isolated nickel atom supported on β 12 boron monolayer (Ni 1 /β 12 -BM), to achieve overall water splitting. This nanosheet supported SAC exhibits remarkable electrocatalytic performance with the computed overpotential for oxygen/hydrogen evolution reaction being just 0.40/0.06 V. The ab initio molecular dynamics simulation shows that the SAC can survive up to 800 K elevated temperature, while enacting a high energy barrier of 1.68 eV to prevent isolated Ni atoms from clustering. A viable experimental route for the synthesis of Ni 1 /β 12 -BM SAC is demonstrated from computer simulation. The desired nanosheet supported single-atom bifunctional catalysts not only show great potential for achieving overall water splitting but also offer cost-effective opportunities for advancing clean energy technology.

Processing, physical metallurgy and creep of NiAl + Ta and NiAl + Nb alloys. Ph.D. Thesis. Final Contractor Report

NASA Technical Reports Server (NTRS)

Pathare, Viren M.

1988-01-01

Powder processed NiAl + Ta alloys containing 1, 2, and 4.5 at percent tantalum and NiAl + Nb alloys containing 1 and 2 at percent niobium were developed for improved creep properties. In addition, a cast alloy with 5 at percent tantalum was also studied. Hot extrusion parameters for processing alloys with 1 and 2 at percent of tantalum or niobium were designed. The NiAl + 4.5 at percent Ta alloy could be vacuum hot pressed successfully, even though it could not be extruded. All the phases in the multiphase alloys were identified and the phase transformations studied. The Ni2AlTa in NiAl + 4.5 at percent Ta alloy transforms into a liquid phase above 1700 K. Solutionizing and annealing below this temperature gives rise to a uniform distribution of fine second phase precipitates. Compressive creep properties were evaluated at 1300 K using constant load and constant velocity tests. In the higher strain rate region single phase NiAl + 1 at percent Ta and NiAl + 1 at percent Nb alloys exhibit a stress exponent of 5 characteristic of climb controlled dislocation creep. In slower strain rate regime diffusional creep becomes important. The two phase alloys containing 2 to 5 at percent Ta and 2 at percent Nb show considerable improvement over binary NiAl and single phase alloys. Loose dislocation networks and tangles stabilized by the precipitates were found in the as crept microstructure. The cast alloy which has larger grains and a distribution of fine precipitates shows the maximum improvement over binary NiAl.

Computer Networks as a New Data Base.

ERIC Educational Resources Information Center

Beals, Diane E.

1992-01-01

Discusses the use of communication on computer networks as a data source for psychological, social, and linguistic research. Differences between computer-mediated communication and face-to-face communication are described, the Beginning Teacher Computer Network is discussed, and examples of network conversations are appended. (28 references) (LRW)

10 CFR 727.2 - What are the definitions of the terms used in this part?

Code of Federal Regulations, 2012 CFR

2012-01-01

... information. Computer means desktop computers, portable computers, computer networks (including the DOE network and local area networks at or controlled by DOE organizations), network devices, automated.... DOE means the Department of Energy, including the National Nuclear Security Administration. DOE...

10 CFR 727.2 - What are the definitions of the terms used in this part?

Code of Federal Regulations, 2014 CFR

2014-01-01

... information. Computer means desktop computers, portable computers, computer networks (including the DOE network and local area networks at or controlled by DOE organizations), network devices, automated.... DOE means the Department of Energy, including the National Nuclear Security Administration. DOE...

10 CFR 727.2 - What are the definitions of the terms used in this part?

Code of Federal Regulations, 2013 CFR

2013-01-01

... information. Computer means desktop computers, portable computers, computer networks (including the DOE network and local area networks at or controlled by DOE organizations), network devices, automated.... DOE means the Department of Energy, including the National Nuclear Security Administration. DOE...

10 CFR 727.2 - What are the definitions of the terms used in this part?

Code of Federal Regulations, 2011 CFR

2011-01-01

... information. Computer means desktop computers, portable computers, computer networks (including the DOE network and local area networks at or controlled by DOE organizations), network devices, automated.... DOE means the Department of Energy, including the National Nuclear Security Administration. DOE...

10 CFR 727.2 - What are the definitions of the terms used in this part?

Code of Federal Regulations, 2010 CFR

2010-01-01

... information. Computer means desktop computers, portable computers, computer networks (including the DOE network and local area networks at or controlled by DOE organizations), network devices, automated.... DOE means the Department of Energy, including the National Nuclear Security Administration. DOE...

Influence of compositional complexity on interdiffusion in Ni-containing concentrated solid-solution alloys

DOE PAGES

Jin, Ke; Zhang, Chuan; Zhang, Fan; ...

2018-03-07

To investigate the compositional effects on thermal-diffusion kinetics in concentrated solid-solution alloys, interdiffusion in seven diffusion couples with alloys from binary to quinary is systematically studied. The alloys with higher compositional complexity exhibit in general lower diffusion coefficients against homologous temperature, however, an exception is found that diffusion in NiCoFeCrPd is faster than in NiCoFeCr and NiCoCr. While the derived diffusion parameters suggest that diffusion in medium and high entropy alloys is overall more retarded than in pure metals and binary alloys, they strongly depend on specific constituents. The comparative features are captured by computational thermodynamics approaches using a self-consistentmore » database.« less

Effect of P impurity on mechanical properties of NiAl Σ5 grain boundary: From perspectives of stress and energy

NASA Astrophysics Data System (ADS)

Hu, Xue-Lan; Zhao, Ruo-Xi; Deng, Jiang-Ge; Hu, Yan-Min; Song, Qing-Gong

2018-03-01

In this paper, we employ the first-principle total energy method to investigate the effect of P impurity on mechanical properties of NiAl grain boundary (GB). According to “energy”, the segregation of P atom in NiAlΣ5 GB reduces the cleavage energy and embrittlement potential, demonstrating that P impurity embrittles NiAlΣ5 GB. The first-principle computational tensile test is conducted to determine the theoretical tensile strength of NiAlΣ5 GB. It is demonstrated that the maximum ideal tensile strength of NiAlΣ5 GB with P atom segregation is 144.5 GPa, which is lower than that of the pure NiAlΣ5 GB (164.7 GPa). It is indicated that the segregation of P weakens the theoretical strength of NiAlΣ5 GB. The analysis of atomic configuration shows that the GB fracture is caused by the interfacial bond breaking. Moreover, P is identified to weaken the interactions between Al–Al bonds and enhance Ni–Ni bonds. Project supported by the National Natural Science Foundation of China (Grant Nos. 11404396 and 51201181) and the Subject Construction Fund of Civil Aviation University of China (Grant No. 000032041102).

Nickel ferrite aerogels with monodisperse nanoscale building blocks--the importance of processing temperature and atmosphere.

PubMed

Pettigrew, Katherine A; Long, Jeffrey W; Carpenter, Everett E; Baker, Colin C; Lytle, Justin C; Chervin, Christopher N; Logan, Michael S; Stroud, Rhonda M; Rolison, Debra R

2008-04-01

Using two-step (air/argon) thermal processing, sol-gel-derived nickel-iron oxide aerogels are transformed into monodisperse, networked nanocrystalline magnetic oxides of NiFe(2)O(4) with particle diameters that can be ripened with increasing temperature under argon to 4.6, 6.4, and 8.8 nm. Processing in air alone yields poorly crystalline materials; heating in argon alone leads to single phase, but diversiform, polydisperse NiFe(2)O(4), which hampers interpretation of the magnetic properties of the nanoarchitectures. The two-step method yields an improved model system to study magnetic effects as a function of size on the nanoscale while maintaining the particles within the size regime of single domain magnets, as networked building blocks, not agglomerates, and without stabilizing ligands capping the surface.

Get the Whole Story before You Plug into a Computer Network.

ERIC Educational Resources Information Center

Vernot, David

1989-01-01

Explains the myths and marvels of computer networks; cites how several schools are utilizing networking; and summarizes where the major computer companies stand today when it comes to networking. (MLF)

Network Coding for Function Computation

ERIC Educational Resources Information Center

Appuswamy, Rathinakumar

2011-01-01

In this dissertation, the following "network computing problem" is considered. Source nodes in a directed acyclic network generate independent messages and a single receiver node computes a target function f of the messages. The objective is to maximize the average number of times f can be computed per network usage, i.e., the "computing…

DOE Office of Scientific and Technical Information (OSTI.GOV)

Howe, Joshua D.; Morelock, Cody R.; Jiao, Yang

We present a joint computational and experimental study of Mg–Ni-MOF-74 and Mg–Cd-MOF-74 to gain insight into the mixing of metals and understand how metal mixing affects the structure of the undercoordinated open-metal sites. Our calculations predict that metal mixing is energetically preferred in these materials. Recent experimental work has demonstrated that Mg–Ni-MOF-74 shows a much greater surface area retention in the presence of water than Mg-MOF-74. To probe this effect, we study H 2O adsorption in Mg–Ni-MOF-74, finding that the adsorption energetics and electronic structure do not change significantly at the metal sites when compared to Mg-MOF-74 and Ni-MOF-74, respectively.more » Lastly, we conclude that the increased stability of Mg–Ni-MOF-74 is a result of a M–O bond length distortion in mixed-metal MOF-74, consistent with recent work on the stability of MOF-74 under water exposure.« less

LaRC local area networks to support distributed computing

NASA Technical Reports Server (NTRS)

Riddle, E. P.

1984-01-01

The Langley Research Center's (LaRC) Local Area Network (LAN) effort is discussed. LaRC initiated the development of a LAN to support a growing distributed computing environment at the Center. The purpose of the network is to provide an improved capability (over inteactive and RJE terminal access) for sharing multivendor computer resources. Specifically, the network will provide a data highway for the transfer of files between mainframe computers, minicomputers, work stations, and personal computers. An important influence on the overall network design was the vital need of LaRC researchers to efficiently utilize the large CDC mainframe computers in the central scientific computing facility. Although there was a steady migration from a centralized to a distributed computing environment at LaRC in recent years, the work load on the central resources increased. Major emphasis in the network design was on communication with the central resources within the distributed environment. The network to be implemented will allow researchers to utilize the central resources, distributed minicomputers, work stations, and personal computers to obtain the proper level of computing power to efficiently perform their jobs.

A Novel Coordination Polymer Constructed by Hetero-Metal Ions and 2,3-Pyridine Dicarboxylic Acid: Synthesis and Structure of [NiNa2(PDC)2(μ-H2O)(H2O)2] n

NASA Astrophysics Data System (ADS)

Dou, Ming-Yu; Lu, Jing

2017-12-01

A novel coordination polymer containing hetero-metal ions, [NiNa2(PDC)2(μ-H2O)(H2O)2] n , where PDC is 2,3-pyridine dicarboxylate ion, has been synthesized. In the structure, the PDC ligand chelates and bridges two Ni(II) and two Na(I) centers. Two kinds of metal centers are connected by μ4-PDC and μ2-H2O to form 2D coordination layers. Hydrogen bonds between coordination water molecules and carboxylate oxygen atoms further link these 2D coordination layers to form 3D supramolecular network.

Cyber-Ed.

ERIC Educational Resources Information Center

Ruben, Barbara

1994-01-01

Reviews a number of interactive environmental computer education networks and software packages. Computer networks include National Geographic Kids Network, Global Lab, and Global Rivers Environmental Education Network. Computer software involve environmental decision making, simulation games, tropical rainforests, the ocean, the greenhouse…

Terminal-oriented computer-communication networks.

NASA Technical Reports Server (NTRS)

Schwartz, M.; Boorstyn, R. R.; Pickholtz, R. L.

1972-01-01

Four examples of currently operating computer-communication networks are described in this tutorial paper. They include the TYMNET network, the GE Information Services network, the NASDAQ over-the-counter stock-quotation system, and the Computer Sciences Infonet. These networks all use programmable concentrators for combining a multiplicity of terminals. Included in the discussion for each network is a description of the overall network structure, the handling and transmission of messages, communication requirements, routing and reliability consideration where applicable, operating data and design specifications where available, and unique design features in the area of computer communications.

Using satellite communications for a mobile computer network

NASA Technical Reports Server (NTRS)

Wyman, Douglas J.

1993-01-01

The topics discussed include the following: patrol car automation, mobile computer network, network requirements, network design overview, MCN mobile network software, MCN hub operation, mobile satellite software, hub satellite software, the benefits of patrol car automation, the benefits of satellite mobile computing, and national law enforcement satellite.

Do You Lock Your Network Doors? Some Network Management Precautions.

ERIC Educational Resources Information Center

Neray, Phil

1997-01-01

Discusses security problems and solutions for networked organizations with Internet connections. Topics include access to private networks from electronic mail information; computer viruses; computer software; corporate espionage; firewalls, that is computers that stand between a local network and the Internet; passwords; and physical security.…

Synchronous exfoliation and assembly of graphene on 3D Ni(OH)2 for supercapacitors.

PubMed

Ma, Liguo; Zheng, Maojun; Liu, Shaohua; Li, Qiang; You, Yuxiu; Wang, Faze; Ma, Li; Shen, Wenzhong

2016-11-08

Nowadays, new approaches to fabricate high-performance electrode materials are of vital importance in the renewable energy field. Here, we present a facile synthesis procedure of 3D Ni(OH) 2 /graphene hybrids for supercapacitors via synchronous electrochemical-assisted exfoliation and assembly of graphene on 3D Ni(OH) 2 networks. With the assistance of an electric field, the electrochemically exfoliated high-quality graphene can be readily, uniformly assembled on the surfaces of 3D Ni(OH) 2 . When serving as electrode materials for supercapacitors, the resulting 3D Ni(OH) 2 /graphene composites exhibited excellent specific capacitance (263 mF cm -2 at 2 mA cm -2 ), remarkable rate capability and super-long cycle life (retention of 94.1% even after 10 000 continuous charge-discharge cycles), which may be attributed to their highly porous, stable 3D architecture as well as uniform, firm anchoring of ultrathin graphene on their surfaces. Therefore, our approach provides a facile strategy for the large-scale synthesis of high-quality graphene based composites towards various applications.

Atomic and electronic structure of Pd40Ni40P20 bulk metallic glass from ab initio simulations

NASA Astrophysics Data System (ADS)

Kumar, Vijay; Fujita, T.; Konno, K.; Matsuura, M.; Chen, M. W.; Inoue, A.; Kawazoe, Y.

2011-10-01

The atomic structure of Pd40Ni40P20 bulk metallic glass has been simulated using an ab initio molecular dynamics method with projector-augmented wave pseudopotentials for electron-ion interaction and generalized gradient approximation for exchange-correlation energy. The calculated extended x-ray absorption fine structure (EXAFS) spectra of Pd-K and Ni-K edges, the mass density, and the electronic structure agree remarkably well with the available experimental data and the EXAFS spectra measured at the SPring-8 synchrotron radiation facility. Our results show that the atomic structure can be described in terms of P-centered polyhedra. There are no two P atoms that are nearest neighbors at this composition, and this could be a reason for the observed optimal P concentration of about 20 at.%. The neighboring polyhedra share metal (M) atoms and form a polar covalently bonded random network of P-M-P favoring certain angles. The remaining M atoms act as metallic glue with a tendency of nanoscale clustering of Pd-Pd and Ni-Ni atoms.

Electrodeposition of nickel sulfide on graphene-covered make-up cotton as a flexible electrode material for high-performance supercapacitors

NASA Astrophysics Data System (ADS)

Li, Yiju; Ye, Ke; Cheng, Kui; Yin, Jinling; Cao, Dianxue; Wang, Guiling

2015-01-01

In this report, graphene nanosheets (GNS)/nickel sulfide (NiS) based material for high-performance supercapacitor is prepared by "dip and dry" and electrodeposition methods. Commercial flexible make-up cottons (MCs) are chose as skeletons to construct homogeneous three-dimensional (3D) interconnected graphene-wrapped macro-networks, which can support structures for high loading of active electrode materials and facilitate the access of electrolytes to active electrode materials. The hybrid GNS/NiS based MCs (denoted as MCs@GNS@NiS) electrode yields relatively high specific capacitance of 775 F g-1 at a charge/discharge specific current of 0.5 A g-1 and good capacitance retention of 88.1% after 1000 cycles at 2 A g-1. Furthermore, the MCs@GNS@NiS electrode delivers a high energy density of 11.2 Wh kg-1 at even a high power density of 1008 W kg-1. Therefore, such low-cost and high-performance energy MCs based on GNS/NiS hierarchical nanostructures offer great promise in large-scale energy storage device applications.

Hierarchical MoS2 nanowires/NiCo2O4 nanosheets supported on Ni foam for high-performance asymmetric supercapacitors

NASA Astrophysics Data System (ADS)

Wen, Shiyang; Liu, Yu; Zhu, Fangfang; Shao, Rong; Xu, Wei

2018-01-01

The hierarchical MoS2 nanowires/NiCo2O4 nanosheets (MS/NCO) supercapacitor electrode materials supported on Ni foam were synthesized by a two-step hydrothermal method. The capacitance was investigated by using various electrochemical methods including cyclic voltammetry, constant-current galvanostatic charge/discharge curves and electrochemical impedance spectroscopy. The MS/NCO networks show 7 times more capacitance (7.1 F cm-2) than pure NiCo2O4 nanosheets by CV at a scan rate of 2 mV s-1. The specific capacitance of the assembled MS/NCO//active carbon (AC) asymmetric supercapacitor could reach up to 51.7 F g-1 at a current density of 1.5 A g-1. Also, the maximum energy density of 18.4 W h kg-1 at a power density of 1200.2 W kg-1 was achieved, with 98.2% specific capacitance retention after 8000 cycles. These exciting results exhibit potential application in developing energy storage devices with high energy density and high power density.

First principles nickel-cadmium and nickel hydrogen spacecraft battery models

NASA Technical Reports Server (NTRS)

Timmerman, P.; Ratnakumar, B. V.; Distefano, S.

1996-01-01

The principles of Nickel-Cadmium and Nickel-Hydrogen spacecraft battery models are discussed. The Ni-Cd battery model includes two phase positive electrode and its predictions are very close to actual data. But the Ni-H2 battery model predictions (without the two phase positive electrode) are unacceptable even though the model is operational. Both models run on UNIX and Macintosh computers.

Network Computer Technology. Phase I: Viability and Promise within NASA's Desktop Computing Environment

NASA Technical Reports Server (NTRS)

Paluzzi, Peter; Miller, Rosalind; Kurihara, West; Eskey, Megan

1998-01-01

Over the past several months, major industry vendors have made a business case for the network computer as a win-win solution toward lowering total cost of ownership. This report provides results from Phase I of the Ames Research Center network computer evaluation project. It identifies factors to be considered for determining cost of ownership; further, it examines where, when, and how network computer technology might fit in NASA's desktop computing architecture.

Directly executable formal models of middleware for MANET and Cloud Networking and Computing

NASA Astrophysics Data System (ADS)

Pashchenko, D. V.; Sadeq Jaafar, Mustafa; Zinkin, S. A.; Trokoz, D. A.; Pashchenko, T. U.; Sinev, M. P.

2016-04-01

The article considers some “directly executable” formal models that are suitable for the specification of computing and networking in the cloud environment and other networks which are similar to wireless networks MANET. These models can be easily programmed and implemented on computer networks.

Growth of vertically aligned nanowires in metal-oxide nanocomposites: kinetic Monte-Carlo modeling versus experiments.

PubMed

Hennes, M; Schuler, V; Weng, X; Buchwald, J; Demaille, D; Zheng, Y; Vidal, F

2018-04-26

We employ kinetic Monte-Carlo simulations to study the growth process of metal-oxide nanocomposites obtained via sequential pulsed laser deposition. Using Ni-SrTiO3 (Ni-STO) as a model system, we reduce the complexity of the computational problem by choosing a coarse-grained approach mapping Sr, Ti and O atoms onto a single effective STO pseudo-atom species. With this ansatz, we scrutinize the kinetics of the sequential synthesis process, governed by alternating deposition and relaxation steps, and analyze the self-organization propensity of Ni atoms into straight vertically aligned nanowires embedded in the surrounding STO matrix. We finally compare the predictions of our binary toy model with experiments and demonstrate that our computational approach captures fundamental aspects of self-assembled nanowire synthesis. Despite its simplicity, our modeling strategy successfully describes the impact of relevant parameters like the concentration or laser frequency on the final nanoarchitecture of metal-oxide thin films grown via pulsed laser deposition.

Atomistic modeling of crystal-to-amorphous transition and associated kinetics in the Ni-Nb system by molecular dynamics simulations.

PubMed

Dai, X D; Li, J H; Liu, B X

2005-03-17

With the aid of ab initio calculations, an n-body potential of the Ni-Nb system is constructed under the Finnis-Sinclair formalism and the constructed potential is capable of not only reproducing some static physical properties but also revealing the atomistic mechanism of crystal-to-amorphous transition and associated kinetics. With application of the constructed potential, molecular dynamics simulations using the solid solution models reveal that the physical origin of crystal-to-amorphous transition is the crystalline lattice collapsing while the solute atoms are exceeding the critical solid solubilities, which are determined to be 19 atom % Ni and 13 atom % Nb for the Nb- and Ni-based solid solutions, respectively. It follows that an intrinsic glass-forming ability of the Ni-Nb system is within 19-87 atom % Ni, which matches well with that observed in ion beam mixing/solid-state reaction experiments. Simulations using the Nb/Ni/Nb (Ni/Nb/Ni) sandwich models indicate that the amorphous layer at the interfaces grows in a layer-by-layer mode and that, upon dissolving solute atoms, the Ni lattice approaches and exceeds its critical solid solubility faster than the Nb lattice, revealing an asymmetric behavior in growth kinetics. Moreover, an energy diagram is obtained by computing the energetic sequence of the Ni(x)Nb(100)(-)(x) alloy in fcc, bcc, and amorphous structures, respectively, over the entire composition range, and the diagram could serve as a guide for predicting the metastable alloy formation in the Ni-Nb system.

Advantages of Parallel Processing and the Effects of Communications Time

NASA Technical Reports Server (NTRS)

Eddy, Wesley M.; Allman, Mark

2000-01-01

Many computing tasks involve heavy mathematical calculations, or analyzing large amounts of data. These operations can take a long time to complete using only one computer. Networks such as the Internet provide many computers with the ability to communicate with each other. Parallel or distributed computing takes advantage of these networked computers by arranging them to work together on a problem, thereby reducing the time needed to obtain the solution. The drawback to using a network of computers to solve a problem is the time wasted in communicating between the various hosts. The application of distributed computing techniques to a space environment or to use over a satellite network would therefore be limited by the amount of time needed to send data across the network, which would typically take much longer than on a terrestrial network. This experiment shows how much faster a large job can be performed by adding more computers to the task, what role communications time plays in the total execution time, and the impact a long-delay network has on a distributed computing system.

Near real-time traffic routing

NASA Technical Reports Server (NTRS)

Yang, Chaowei (Inventor); Xie, Jibo (Inventor); Zhou, Bin (Inventor); Cao, Ying (Inventor)

2012-01-01

A near real-time physical transportation network routing system comprising: a traffic simulation computing grid and a dynamic traffic routing service computing grid. The traffic simulator produces traffic network travel time predictions for a physical transportation network using a traffic simulation model and common input data. The physical transportation network is divided into a multiple sections. Each section has a primary zone and a buffer zone. The traffic simulation computing grid includes multiple of traffic simulation computing nodes. The common input data includes static network characteristics, an origin-destination data table, dynamic traffic information data and historical traffic data. The dynamic traffic routing service computing grid includes multiple dynamic traffic routing computing nodes and generates traffic route(s) using the traffic network travel time predictions.

Discussion on the Technology and Method of Computer Network Security Management

NASA Astrophysics Data System (ADS)

Zhou, Jianlei

2017-09-01

With the rapid development of information technology, the application of computer network technology has penetrated all aspects of society, changed people's way of life work to a certain extent, brought great convenience to people. But computer network technology is not a panacea, it can promote the function of social development, but also can cause damage to the community and the country. Due to computer network’ openness, easiness of sharing and other characteristics, it had a very negative impact on the computer network security, especially the loopholes in the technical aspects can cause damage on the network information. Based on this, this paper will do a brief analysis on the computer network security management problems and security measures.

Analyzing complex networks evolution through Information Theory quantifiers

NASA Astrophysics Data System (ADS)

Carpi, Laura C.; Rosso, Osvaldo A.; Saco, Patricia M.; Ravetti, Martín Gómez

2011-01-01

A methodology to analyze dynamical changes in complex networks based on Information Theory quantifiers is proposed. The square root of the Jensen-Shannon divergence, a measure of dissimilarity between two probability distributions, and the MPR Statistical Complexity are used to quantify states in the network evolution process. Three cases are analyzed, the Watts-Strogatz model, a gene network during the progression of Alzheimer's disease and a climate network for the Tropical Pacific region to study the El Niño/Southern Oscillation (ENSO) dynamic. We find that the proposed quantifiers are able not only to capture changes in the dynamics of the processes but also to quantify and compare states in their evolution.

NASA/DOD Aerospace Knowledge Diffusion Research Project. Paper 47: The value of computer networks in aerospace

NASA Technical Reports Server (NTRS)

Bishop, Ann Peterson; Pinelli, Thomas E.

1995-01-01

This paper presents data on the value of computer networks that were obtained from a national survey of 2000 aerospace engineers that was conducted in 1993. Survey respondents reported the extent to which they used computer networks in their work and communication and offered their assessments of the value of various network types and applications. They also provided information about the positive impacts of networks on their work, which presents another perspective on value. Finally, aerospace engineers' recommendations on network implementation present suggestions for increasing the value of computer networks within aerospace organizations.

Model-Based Reinforcement of Kinect Depth Data for Human Motion Capture Applications

PubMed Central

Calderita, Luis Vicente; Bandera, Juan Pedro; Bustos, Pablo; Skiadopoulos, Andreas

2013-01-01

Motion capture systems have recently experienced a strong evolution. New cheap depth sensors and open source frameworks, such as OpenNI, allow for perceiving human motion on-line without using invasive systems. However, these proposals do not evaluate the validity of the obtained poses. This paper addresses this issue using a model-based pose generator to complement the OpenNI human tracker. The proposed system enforces kinematics constraints, eliminates odd poses and filters sensor noise, while learning the real dimensions of the performer's body. The system is composed by a PrimeSense sensor, an OpenNI tracker and a kinematics-based filter and has been extensively tested. Experiments show that the proposed system improves pure OpenNI results at a very low computational cost. PMID:23845933

Influence of sliding friction on leveling force of superelastic NiTi arch wire: A computational analysis

NASA Astrophysics Data System (ADS)

Razali, M. F.; Mahmud, A. S.; Mokhtar, N.; Abdullah, J.

2017-10-01

This study investigated the influence of sliding friction toward the effective force of superelastic NiTi arch wire applied in orthodontic bracing for tooth leveling. A three-dimensional finite-element model integrated with superelastic subroutine and contact interaction was used to predict the contribution of friction on force-deflection curve of NiTi wire in three brackets bending configuration. It was found that the friction between the wire and the bracket increased proportionally as a function of wire deflection, thus transforming the constant force characteristic of NiTi material into a slope. The highest magnitude of sliding friction was measured to be 3.1 N and 2.2 N with respect to the activation and deactivation of the arch wire.

Providing nearest neighbor point-to-point communications among compute nodes of an operational group in a global combining network of a parallel computer

DOEpatents

Archer, Charles J.; Faraj, Ahmad A.; Inglett, Todd A.; Ratterman, Joseph D.

2012-10-23

Methods, apparatus, and products are disclosed for providing nearest neighbor point-to-point communications among compute nodes of an operational group in a global combining network of a parallel computer, each compute node connected to each adjacent compute node in the global combining network through a link, that include: identifying each link in the global combining network for each compute node of the operational group; designating one of a plurality of point-to-point class routing identifiers for each link such that no compute node in the operational group is connected to two adjacent compute nodes in the operational group with links designated for the same class routing identifiers; and configuring each compute node of the operational group for point-to-point communications with each adjacent compute node in the global combining network through the link between that compute node and that adjacent compute node using that link's designated class routing identifier.

GeV ion irradiation of NiFe and NiCo: Insights from MD simulations and experiments

DOE PAGES

Leino, Aleksi A.; Samolyuk, German D.; Sachan, Ritesh; ...

2018-03-31

Concentrated solid solution alloys have attracted rapidly increasing attention due to their potential for designing materials with high tolerance to radiation damage. To tackle the effects of chemical complexity in defect dynamics and radiation response, we present in this paper a computational study on swift heavy ion induced effects in Ni and equiatomic Ni -based alloys (Ni 50Fe 50, Ni 50Co 50) using two-temperature molecular dynamics simulations (2T-MD). The electronic heat conductivity in the two-temperature equations is parameterized from the results of first principles electronic structure calculations. A bismuth ion (1.542 GeV) is selected and single impact simulations performed inmore » each target. We study the heat flow in the electronic subsystem and show that alloying Ni with Co or Fe reduces the heat dissipation from the impact by the electronic subsystem. Simulation results suggest no melting or residual damage in pure Ni while a cylindrical region melts along the ion propagation path in the alloys. In Ni 50Co 50 the damage consists of a dislocation loop structure (d = 2 nm) and isolated point defects, while in Ni 50Fe 50, a defect cluster (d = 4 nm) along the ion path is, in addition, formed. The simulation results are supported by atomic-level structural and defect characterizations in bismuth-irradiated Ni and Ni 50Fe 50. Finally, the significance of the 2T-MD model is demonstrated by comparing the results to those obtained with an instantaneous energy deposition model without consideration of e-ph interactions in pure Ni and by showing that it leads to a different qualitative behavior.« less

GeV ion irradiation of NiFe and NiCo: Insights from MD simulations and experiments

DOE Office of Scientific and Technical Information (OSTI.GOV)

Leino, Aleksi A.; Samolyuk, German D.; Sachan, Ritesh

Concentrated solid solution alloys have attracted rapidly increasing attention due to their potential for designing materials with high tolerance to radiation damage. To tackle the effects of chemical complexity in defect dynamics and radiation response, we present in this paper a computational study on swift heavy ion induced effects in Ni and equiatomic Ni -based alloys (Ni 50Fe 50, Ni 50Co 50) using two-temperature molecular dynamics simulations (2T-MD). The electronic heat conductivity in the two-temperature equations is parameterized from the results of first principles electronic structure calculations. A bismuth ion (1.542 GeV) is selected and single impact simulations performed inmore » each target. We study the heat flow in the electronic subsystem and show that alloying Ni with Co or Fe reduces the heat dissipation from the impact by the electronic subsystem. Simulation results suggest no melting or residual damage in pure Ni while a cylindrical region melts along the ion propagation path in the alloys. In Ni 50Co 50 the damage consists of a dislocation loop structure (d = 2 nm) and isolated point defects, while in Ni 50Fe 50, a defect cluster (d = 4 nm) along the ion path is, in addition, formed. The simulation results are supported by atomic-level structural and defect characterizations in bismuth-irradiated Ni and Ni 50Fe 50. Finally, the significance of the 2T-MD model is demonstrated by comparing the results to those obtained with an instantaneous energy deposition model without consideration of e-ph interactions in pure Ni and by showing that it leads to a different qualitative behavior.« less

A Low Cost Micro-Computer Based Local Area Network for Medical Office and Medical Center Automation

PubMed Central

Epstein, Mel H.; Epstein, Lynn H.; Emerson, Ron G.

1984-01-01

A Low Cost Micro-computer based Local Area Network for medical office automation is described which makes use of an array of multiple and different personal computers interconnected by a local area network. Each computer on the network functions as fully potent workstations for data entry and report generation. The network allows each workstation complete access to the entire database. Additionally, designated computers may serve as access ports for remote terminals. Through “Gateways” the network may serve as a front end for a large mainframe, or may interface with another network. The system provides for the medical office environment the expandability and flexibility of a multi-terminal mainframe system at a far lower cost without sacrifice of performance.

Many-body ab initio diffusion quantum Monte Carlo applied to the strongly correlated oxide NiO

DOE PAGES

Mitra, Chandrima; Krogel, Jaron T.; Santana, Juan A.; ...

2015-10-28

We present a many-body diffusion quantum Monte Carlo (DMC) study of the bulk and defect properties of NiO. We find excellent agreement with experimental values, within 0.3%, 0.6%, and 3.5% for the lattice constant, cohesive energy, and bulk modulus, respectively. The quasiparticle bandgap was also computed, and the DMC result of 4.72 (0.17) eV compares well with the experimental value of 4.3 eV. Furthermore, DMC calculations of excited states at the L, Z, and the gamma point of the Brillouin zone reveal a flat upper valence band for NiO, in good agreement with Angle Resolved Photoemission Spectroscopy results. To studymore » defect properties, we evaluated the formation energies of the neutral and charged vacancies of oxygen and nickel in NiO. A formation energy of 7.2 (0.15) eV was found for the oxygen vacancy under oxygen rich conditions. For the Ni vacancy, we obtained a formation energy of 3.2 (0.15) eV under Ni rich conditions. Lastly, these results confirm that NiO occurs as a p-type material with the dominant intrinsic vacancy defect being Ni vacancy. (C) 2015 AIP Publishing LLC.« less

Class network routing

DOEpatents

Bhanot, Gyan [Princeton, NJ; Blumrich, Matthias A [Ridgefield, CT; Chen, Dong [Croton On Hudson, NY; Coteus, Paul W [Yorktown Heights, NY; Gara, Alan G [Mount Kisco, NY; Giampapa, Mark E [Irvington, NY; Heidelberger, Philip [Cortlandt Manor, NY; Steinmacher-Burow, Burkhard D [Mount Kisco, NY; Takken, Todd E [Mount Kisco, NY; Vranas, Pavlos M [Bedford Hills, NY

2009-09-08

Class network routing is implemented in a network such as a computer network comprising a plurality of parallel compute processors at nodes thereof. Class network routing allows a compute processor to broadcast a message to a range (one or more) of other compute processors in the computer network, such as processors in a column or a row. Normally this type of operation requires a separate message to be sent to each processor. With class network routing pursuant to the invention, a single message is sufficient, which generally reduces the total number of messages in the network as well as the latency to do a broadcast. Class network routing is also applied to dense matrix inversion algorithms on distributed memory parallel supercomputers with hardware class function (multicast) capability. This is achieved by exploiting the fact that the communication patterns of dense matrix inversion can be served by hardware class functions, which results in faster execution times.

In-situ and theoretical studies for the dissociation of water on an active Ni/CeO₂ catalyst: Importance of strong metal-support interactions for the cleavage of O-H bonds

DOE PAGES

Carrasco, Javier; Rodriguez, Jose A.; Lopez-Duran, David; ...

2015-03-23

Water dissociation is crucial in many catalytic reactions on oxide-supported transition-metal catalysts. Here, supported by experimental and density-functional theory results, we elucidate the effect of the support on O-H bond cleavage activity for nickel/ceria systems. Ambient-pressure O1s photoemission spectra at low Ni loadings on CeO₂(111) reveal a substantially larger amount of OH groups as compared to the bare support. Our computed activation energy barriers for water dissociation show an enhanced reactivity of Ni adatoms on CeO₂(111) compared with pyramidal Ni₄ particles with one Ni atom not in contact with the support, and extended Ni(111) surfaces. At the origin of thismore » support effect is the ability of ceria to stabilize oxidized Ni²⁺ species by accommodating electrons in localized f-states. The fast dissociation of water on Ni/CeO₂ has a dramatic effect on the activity and stability of this system as a catalyst for the water-gas shift and ethanol steam reforming reactions.« less

High-frequency electromagnetic properties of soft magnetic metal-polyimide hybrid thin films

NASA Astrophysics Data System (ADS)

Kim, Sang Woo; Yoon, Chong S.

2007-09-01

Although there are a lot of demands for suppression of unwanted high-frequency electromagnetic noise in highly integrated electronic devices such as mobile phones and notebook computers, electromagnetic thin films that effectively work in the high-frequency range have still been underdeveloped. Soft magnetic metal-polyimide (PI) hybrid films with high electrical resistivity were prepared by thermal imidization and selective oxidation between the metal alloy layer and polyamic acid (PAA) layer. Electromagnetic properties of the hybrid thin films in the radio-frequency range were characterized by using the microstrip line method and were correlated with their material parameters. Although anisotropy field of the CoFe/NiFe hybrid film was two times lower than that of the NiFe hybrid film, the saturation magnetization of the CoFe/NiFe hybrid film was three times higher than that of the NiFe hybrid film. The CoFe/NiFe hybrid film showed higher power loss in the frequency range of 3-6 GHz compared to the NiFe hybrid film. The high power loss of the CoFe/NiFe hybrid film was caused by high relative permeability and high ferromagnetic resonance (FMR) frequency due to high saturation magnetization.

A suite of global reconstructed precipitation products and their error estimate by multivariate regression using empirical orthogonal functions: 1850-present

NASA Astrophysics Data System (ADS)

Shen, S. S.

2014-12-01

This presentation describes a suite of global precipitation products reconstructed by a multivariate regression method using an empirical orthogonal function (EOF) expansion. The sampling errors of the reconstruction are estimated for each product datum entry. The maximum temporal coverage is 1850-present and the spatial coverage is quasi-global (75S, 75N). The temporal resolution ranges from 5-day, monthly, to seasonal and annual. The Global Precipitation Climatology Project (GPCP) precipitation data from 1979-2008 are used to calculate the EOFs. The Global Historical Climatology Network (GHCN) gridded data are used to calculate the regression coefficients for reconstructions. The sampling errors of the reconstruction are analyzed in detail for different EOF modes. Our reconstructed 1900-2011 time series of the global average annual precipitation shows a 0.024 (mm/day)/100a trend, which is very close to the trend derived from the mean of 25 models of the CMIP5 (Coupled Model Intercomparison Project Phase 5). Our reconstruction examples of 1983 El Niño precipitation and 1917 La Niña precipitation (Figure 1) demonstrate that the El Niño and La Niña precipitation patterns are well reflected in the first two EOFs. The validation of our reconstruction results with GPCP makes it possible to use the reconstruction as the benchmark data for climate models. This will help the climate modeling community to improve model precipitation mechanisms and reduce the systematic difference between observed global precipitation, which hovers at around 2.7 mm/day for reconstructions and GPCP, and model precipitations, which have a range of 2.6-3.3 mm/day for CMIP5. Our precipitation products are publically available online, including digital data, precipitation animations, computer codes, readme files, and the user manual. This work is a joint effort between San Diego State University (Sam Shen, Nancy Tafolla, Barbara Sperberg, and Melanie Thorn) and University of Maryland (Phil Arkin, Tom Smith, Li Ren, and Li Dai) and supported in part by the U.S. National Science Foundation (Awards No. AGS-1015926 and AGS-1015957).

Computer network security for the radiology enterprise.

PubMed

Eng, J

2001-08-01

As computer networks become an integral part of the radiology practice, it is appropriate to raise concerns regarding their security. The purpose of this article is to present an overview of computer network security risks and preventive strategies as they pertain to the radiology enterprise. A number of technologies are available that provide strong deterrence against attacks on networks and networked computer systems in the radiology enterprise. While effective, these technologies must be supplemented with vigilant user and system management.

Efficiently modeling neural networks on massively parallel computers

NASA Technical Reports Server (NTRS)

Farber, Robert M.

1993-01-01

Neural networks are a very useful tool for analyzing and modeling complex real world systems. Applying neural network simulations to real world problems generally involves large amounts of data and massive amounts of computation. To efficiently handle the computational requirements of large problems, we have implemented at Los Alamos a highly efficient neural network compiler for serial computers, vector computers, vector parallel computers, and fine grain SIMD computers such as the CM-2 connection machine. This paper describes the mapping used by the compiler to implement feed-forward backpropagation neural networks for a SIMD (Single Instruction Multiple Data) architecture parallel computer. Thinking Machines Corporation has benchmarked our code at 1.3 billion interconnects per second (approximately 3 gigaflops) on a 64,000 processor CM-2 connection machine (Singer 1990). This mapping is applicable to other SIMD computers and can be implemented on MIMD computers such as the CM-5 connection machine. Our mapping has virtually no communications overhead with the exception of the communications required for a global summation across the processors (which has a sub-linear runtime growth on the order of O(log(number of processors)). We can efficiently model very large neural networks which have many neurons and interconnects and our mapping can extend to arbitrarily large networks (within memory limitations) by merging the memory space of separate processors with fast adjacent processor interprocessor communications. This paper will consider the simulation of only feed forward neural network although this method is extendable to recurrent networks.

Hyperswitch Communication Network Computer

NASA Technical Reports Server (NTRS)

Peterson, John C.; Chow, Edward T.; Priel, Moshe; Upchurch, Edwin T.

1993-01-01

Hyperswitch Communications Network (HCN) computer is prototype multiple-processor computer being developed. Incorporates improved version of hyperswitch communication network described in "Hyperswitch Network For Hypercube Computer" (NPO-16905). Designed to support high-level software and expansion of itself. HCN computer is message-passing, multiple-instruction/multiple-data computer offering significant advantages over older single-processor and bus-based multiple-processor computers, with respect to price/performance ratio, reliability, availability, and manufacturing. Design of HCN operating-system software provides flexible computing environment accommodating both parallel and distributed processing. Also achieves balance among following competing factors; performance in processing and communications, ease of use, and tolerance of (and recovery from) faults.

Honeycomb-Like Interconnected Network of Nickel Phosphide Heteronanoparticles with Superior Electrochemical Performance for Supercapacitors.

PubMed

Liu, Shude; Sankar, Kalimuthu Vijaya; Kundu, Aniruddha; Ma, Ming; Kwon, Jang-Yeon; Jun, Seong Chan

2017-07-05

Transition-metal-based heteronanoparticles are attracting extensive attention in electrode material design for supercapacitors owing to their large surface-to-volume ratios and inherent synergies of individual components; however, they still suffer from limited interior capacity and cycling stability due to simple geometric configurations, low electrochemical activity of the surface, and poor structural integrity. Developing an elaborate architecture that endows a larger surface area, high conductivity, and mechanically robust structure is a pressing need to tackle the existing challenges of electrode materials. This work presents a supercapacitor electrode consisting of honeycomb-like biphasic Ni 5 P 4 -Ni 2 P (Ni x P y ) nanosheets, which are interleaved by large quantities of nanoparticles. The optimized Ni x P y delivers an ultrahigh specific capacity of 1272 C g -1 at a current density of 2 A g -1 , high rate capability, and stability. An asymmetric supercapacitor employing as-synthesized Ni x P y as the positive electrode and activated carbon as the negative electrode exhibits significantly high power and energy densities (67.2 W h kg -1 at 0.75 kW kg -1 ; 20.4 W h kg -1 at 15 kW kg -1 ). These results demonstrate that the novel nanostructured Ni x P y can be potentially applied in high-performance supercapacitors.

Correlation between triple phase boundary and the microstructure of Solid Oxide Fuel Cell anodes: The role of composition, porosity and Ni densification

NASA Astrophysics Data System (ADS)

Lu, Xuekun; Heenan, Thomas M. M.; Bailey, Josh J.; Li, Tao; Li, Kang; Brett, Daniel J. L.; Shearing, Paul R.

2017-10-01

This study aims to correlate the active triple phase boundaries (TPBs) to the variation of as-prepared anode microstructures and Ni densifications based on the reconstructed 3D volume of an SOFC anode, providing a point of comparison with theoretical studies that reveal the relationship of TPBs and the material microstructure using randomly packed spheres models. The TPB degradation mechanisms are explained using a particle network model. The results indicate that in low porosity regime, the TPBs sharply increase with the porosity until the percolation threshold (10%); at intermediate porosity (10%-25%), a balance of surface area between three phases is more critical than that of volume fraction to reach the optimal TPB density; in the high porosity regime (>25%), the TPBs start to drop due to the shrinkage and detachment of Ni/YSZ interfaces. The TPB density is inversely proportional to the degree of Ni densification as long as the Ni content is above the percolation threshold (35%) and can be improved by 70% within 7% change of porosity provided that the over-densification is mitigated. This has implications for the design of SOFC microstructures as well for electrode durability, where Ni agglomeration is known to deleteriously impact long-term operation.

Estimation of Heavy Metals Contamination in the Soil of Zaafaraniya City Using the Neural Network

NASA Astrophysics Data System (ADS)

Ghazi, Farah F.

2018-05-01

The aim of this paper is to estimate the heavy metals Contamination in soils which can be used to determine the rate of environmental contamination by using new technique depend on design feedback neural network as an alternative accurate technique. The network simulates to estimate the concentration of Cadmium (Cd), Nickel (Ni), Lead (Pb), Zinc (Zn) and Copper (Cu). Then to show the accuracy and efficiency of suggested design we applied the technique in Al- Zafaraniyah in Baghdad city. The results of this paper show that the suggested networks can be successfully applied to the rapid and accuracy estimation of concentration of heavy metals.

Domain-wall trapping in a ferromagnetic nanowire network

NASA Astrophysics Data System (ADS)

Saitoh, E.; Tanaka, M.; Miyajima, H.; Yamaoka, T.

2003-05-01

The magnetic domain configuration in a submicron Ni81Fe19 wire network has been investigated by magnetic force microscopy. To improve the responsivity of the magnetic force microscope, an active quality factor autocontrol method was adopted. In the remanent state, domain walls were observed trapped firmly at the vertexes of the network. The magnetic domain configurations appear to minimize the exchange energy at the vertexes. These results indicate that the magnetic property of the ferromagnetic network can be described in terms of the uniform magnetic moments of the wires and interwire magnetic interactions at the vertexes. The observed structure of the domain walls is well reproduced by micromagnetic simulations.

Effects of Tantalum on the Temporal Evolution of a Model Ni-Al-Cr Superalloy During Phase Decomposition

NASA Technical Reports Server (NTRS)

Booth, Morrison, Christopher; Seidman, David N.; Noebe, Ronald D.

2009-01-01

The effects of a 2.0 at.% addition of Ta to a model Ni-10.0Al-8.5Cr (at.%) superalloy aged at 1073 K are assessed using scanning electron microscopy and atom-probe tomography. The gamma'(Ll2)-precipitate morphology that develops as a result of gamma-(fcc)matrix phase decomposition is found to evolve from a bimodal distribution of spheroidal precipitates, to {001}-faceted cuboids and parallelepipeds aligned along the elastically soft {001}-type directions. The phase compositions and the widths of the gamma'-precipitate/gamma-matrix heterophase interfaces evolve temporally as the Ni-Al-Cr-Ta alloy undergoes quasi-stationary state coarsening after 1 h of aging. Tantalum is observed to partition preferentially to the gamma'-precipitate phase, and suppresses the mobility of Ni in the gamma-matrix sufficiently to cause an accumulation of Ni on the gamma-matrix side of the gamma'/gamma interface. Additionally, computational modeling, employing Thermo-Calc, Dictra and PrecipiCalc, is employed to elucidate the kinetic pathways that lead to phase decomposition in this concentrated Ni-Al-Cr-Ta alloy.

Network Patch Cables Demystified: A Super Activity for Computer Networking Technology

ERIC Educational Resources Information Center

Brown, Douglas L.

2004-01-01

This article de-mystifies network patch cable secrets so that people can connect their computers and transfer those pesky files--without screaming at the cables. It describes a network cabling activity that can offer students a great hands-on opportunity for working with the tools, techniques, and media used in computer networking. Since the…

Structure and magnetic properties of mechanically alloyed Co and Co-Ni

NASA Astrophysics Data System (ADS)

Guessasma, S.; Fenineche, N.

The influence of milling process on magnetic properties of Co and Co-Ni materials is studied. Coercivity, squareness ratio and crystallite size of mechanically alloyed Co-Ni material were related to milling time. For Co material, coercivity, cubic phase ratio and crystallite size were related to milling energy considering the vial and plateau rotation velocities. An artificial neural network (ANN) combining the parameters for both materials is used to predict magnetic and structure results versus milling conditions. Predicted results showed that milling energy is mostly dependent on the ratio vial to plateau rotation velocities and that milling times larger than 40 h do not add significant change to both structure and magnetic responses. Magnetic parameters were correlated to crystallite size and the D 6 law was only valid for small sizes.

Ni-O4 species anchored on N-doped graphene-based materials as molecular entities and electrocatalytic performances for oxygen reduction reaction

NASA Astrophysics Data System (ADS)

Jang, Dawoon; Lee, Seungjun; Shin, Yunseok; Ohn, Saerom; Park, Sunghee; Lim, Donggyu; Park, Gilsoo; Park, Sungjin

2017-12-01

The generation of molecular active species on the surface of nano-materials has become promising routes to produce efficient electrocatalysts. Development of cost-effective catalysts with high performances for oxygen reduction reaction (ORR) is an important challenge for fuel cell and metal-air battery applications. In this work, we report a novel hybrid produced by room-temperature solution processes using Ni-based organometallic molecules and N-doped graphene-based materials. Chemical and structural characterizations reveal that Ni-containing species are well-dispersed on the surface of graphene network as molecular entity. The hybrid shows excellent electrocatalytic performances for ORR in basic medium with an onset potential of 0.87 V (vs. RHE), superior durability and good methanol tolerance.

Multidimensional Co3O4 nano sponge for the highly sensitive SERS applications

NASA Astrophysics Data System (ADS)

Zhao, Miao-miao; Liu, Wen-yao; Du, Jian-gong; Guo, Xu-dong; Wang, Lei; Xia, Mei-jing; Tang, Jun

2017-01-01

In this work, surface enhanced Raman spectroscopy (SERS) substrates with Ag nanoparticles (NPs) decorated Co3O4 nanowires (NWs) grafted on the three-dimensional (3D) network architecture of Ni foam (denoted as Ag-NP@Co3O4-NW/Ni-foam) arrays are manufactured. In the experiment, the hierarchical Ag-NP@Co3O4-NW/Ni-foam arrays exhibit strong SERS activity due to the higher density of the "hot spots" created from the large quantities of neighboring Ag NPs. Using this hierarchical 3D SERS substrates, the crystal violet (a banned drug of aquaculture) with concentration down to 10-14 mol/L can be detected, which shows potential application in SERS-based rapid trace-level detection of harmful food additives.

Chinese Herbal Medicine Meets Biological Networks of Complex Diseases: A Computational Perspective

PubMed Central

Gu, Shuo

2017-01-01

With the rapid development of cheminformatics, computational biology, and systems biology, great progress has been made recently in the computational research of Chinese herbal medicine with in-depth understanding towards pharmacognosy. This paper summarized these studies in the aspects of computational methods, traditional Chinese medicine (TCM) compound databases, and TCM network pharmacology. Furthermore, we chose arachidonic acid metabolic network as a case study to demonstrate the regulatory function of herbal medicine in the treatment of inflammation at network level. Finally, a computational workflow for the network-based TCM study, derived from our previous successful applications, was proposed. PMID:28690664

Chinese Herbal Medicine Meets Biological Networks of Complex Diseases: A Computational Perspective.

PubMed

Gu, Shuo; Pei, Jianfeng

2017-01-01

With the rapid development of cheminformatics, computational biology, and systems biology, great progress has been made recently in the computational research of Chinese herbal medicine with in-depth understanding towards pharmacognosy. This paper summarized these studies in the aspects of computational methods, traditional Chinese medicine (TCM) compound databases, and TCM network pharmacology. Furthermore, we chose arachidonic acid metabolic network as a case study to demonstrate the regulatory function of herbal medicine in the treatment of inflammation at network level. Finally, a computational workflow for the network-based TCM study, derived from our previous successful applications, was proposed.

Extraction of nickel from NiFe-LDH into Ni2P@NiFe hydroxide as a bifunctional electrocatalyst for efficient overall water splitting† †Electronic supplementary information (ESI) available: Experimental and computational details and additional data. See DOI: 10.1039/c7sc04569g

PubMed Central

Zhang, Fang-Shuai; Wang, Jia-Wei; Luo, Jun; Liu, Rui-Rui

2017-01-01

The development of highly efficient, low-cost and stable electrocatalysts for overall water splitting is highly desirable for the storage of intermittent solar energy and wind energy sources. Herein, we show for the first time that nickel can be extracted from NiFe-layered double hydroxide (NiFe-LDH) to generate an Ni2P@FePOx heterostructure. The Ni2P@FePOx heterostructure was converted to an Ni2P@NiFe hydroxide heterostructure (P-NiFe) during water splitting, which displays high electrocatalytic performance for both the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) in 1.0 M KOH solution, with an overpotential of 75 mV at 10 mA cm–2 for HER, and overpotentials of 205, 230 and 430 mV at 10, 100 and 1000 mA cm–2 for OER, respectively. Moreover, it could afford a stable current density of 10 mA cm–2 for overall water splitting at 1.51 V in 1.0 M KOH with long-term durability (100 h). This cell voltage is among the best reported values for bifunctional electrocatalysts. The results of theoretical calculations demonstrate that P-NiFe displays optimized adsorption energies for both HER and OER intermediates at the nickel active sites, thus dramatically enhancing its electrocatalytic activity. PMID:29675186

NiO: correlated band structure of a charge-transfer insulator.

PubMed

Kunes, J; Anisimov, V I; Skornyakov, S L; Lukoyanov, A V; Vollhardt, D

2007-10-12

The band structure of the prototypical charge-transfer insulator NiO is computed by using a combination of an ab initio band structure method and the dynamical mean-field theory with a quantum Monte-Carlo impurity solver. Employing a Hamiltonian which includes both Ni d and O p orbitals we find excellent agreement with the energy bands determined from angle-resolved photoemission spectroscopy. This brings an important progress in a long-standing problem of solid-state theory. Most notably we obtain the low-energy Zhang-Rice bands with strongly k-dependent orbital character discussed previously in the context of low-energy model theories.

HeNCE: A Heterogeneous Network Computing Environment

DOE PAGES

Beguelin, Adam; Dongarra, Jack J.; Geist, George Al; ...

1994-01-01

Network computing seeks to utilize the aggregate resources of many networked computers to solve a single problem. In so doing it is often possible to obtain supercomputer performance from an inexpensive local area network. The drawback is that network computing is complicated and error prone when done by hand, especially if the computers have different operating systems and data formats and are thus heterogeneous. The heterogeneous network computing environment (HeNCE) is an integrated graphical environment for creating and running parallel programs over a heterogeneous collection of computers. It is built on a lower level package called parallel virtual machine (PVM).more » The HeNCE philosophy of parallel programming is to have the programmer graphically specify the parallelism of a computation and to automate, as much as possible, the tasks of writing, compiling, executing, debugging, and tracing the network computation. Key to HeNCE is a graphical language based on directed graphs that describe the parallelism and data dependencies of an application. Nodes in the graphs represent conventional Fortran or C subroutines and the arcs represent data and control flow. This article describes the present state of HeNCE, its capabilities, limitations, and areas of future research.« less

In search of colonial El Niño events and a brief history of meteorology in Ecuador

NASA Astrophysics Data System (ADS)

Terneus, A.; Gioda, A.

2006-02-01

This study shows a brief overview of the development of meteorology in Ecuador from historical documentation of climatic events in the Colonial era through to modern data collection. In the colonial era (16th century-1824), historical documents of rogation ceremonies and municipal proceedings, from the Quito area, provide a rich source of climate information, including El Niño events. Our preliminary findings show that very few of the historically documented catastrophes and other marked environmental events in Quito match known El Niño episodes. Independently, the first meteorological data was collected in Ecuador (beginning with La Condamine in 1738), followed by the earliest attempts to build a national meteorological network in the 1860's, linked closely to President Gabriel García Moreno and the Jesuits. The 1925 El Niño phenomenon was the first important meteorological episode recorded with scientific instrumentation in Ecuador, with newspapers providing complementary archives about the extreme impact of this event.

Modulation of active site electronic structure by the protein matrix to control [NiFe] hydrogenase reactivity.

PubMed

Smith, Dayle M A; Raugei, Simone; Squier, Thomas C

2014-11-21

Control of the reactivity of the nickel center of the [NiFe] hydrogenase and other metalloproteins commonly involves outer coordination sphere ligands that act to modify the geometry and physical properties of the active site metal centers. We carried out a combined set of classical molecular dynamics and quantum/classical mechanics calculations to provide quantitative estimates of how dynamic fluctuations of the active site within the protein matrix modulate the electronic structure at the catalytic center. Specifically we focused on the dynamics of the inner and outer coordination spheres of the cysteinate-bound Ni-Fe cluster in the catalytically active Ni-C state. There are correlated movements of the cysteinate ligands and the surrounding hydrogen-bonding network, which modulate the electron affinity at the active site and the proton affinity of a terminal cysteinate. On the basis of these findings, we hypothesize a coupling between protein dynamics and electron and proton transfer reactions critical to dihydrogen production.

Analysis of Computer Network Information Based on "Big Data"

NASA Astrophysics Data System (ADS)

Li, Tianli

2017-11-01

With the development of the current era, computer network and large data gradually become part of the people's life, people use the computer to provide convenience for their own life, but at the same time there are many network information problems has to pay attention. This paper analyzes the information security of computer network based on "big data" analysis, and puts forward some solutions.

Pacific Educational Computer Network Study. Final Report.

ERIC Educational Resources Information Center

Hawaii Univ., Honolulu. ALOHA System.

The Pacific Educational Computer Network Feasibility Study examined technical and non-technical aspects of the formation of an international Pacific Area computer network for higher education. The technical study covered the assessment of the feasibility of a packet-switched satellite and radio ground distribution network for data transmission…

Mobile Computing and Ubiquitous Networking: Concepts, Technologies and Challenges.

ERIC Educational Resources Information Center

Pierre, Samuel

2001-01-01

Analyzes concepts, technologies and challenges related to mobile computing and networking. Defines basic concepts of cellular systems. Describes the evolution of wireless technologies that constitute the foundations of mobile computing and ubiquitous networking. Presents characterization and issues of mobile computing. Analyzes economical and…

Structural features of [NiFeSe] and [NiFe] hydrogenases determining their different properties: a computational approach.

PubMed

Baltazar, Carla S A; Teixeira, Vitor H; Soares, Cláudio M

2012-04-01

Hydrogenases are metalloenzymes that catalyze the reversible reaction H(2)<->2H(+) + 2e(-), being potentially useful in H(2) production or oxidation. [NiFeSe] hydrogenases are a particularly interesting subgroup of the [NiFe] class that exhibit tolerance to O(2) inhibition and produce more H(2) than standard [NiFe] hydrogenases. However, the molecular determinants responsible for these properties remain unknown. Hydrophobic pathways for H(2) diffusion have been identified in [NiFe] hydrogenases, as have proton transfer pathways, but they have never been studied in [NiFeSe] hydrogenases. Our aim was, for the first time, to characterize the H(2) and proton pathways in a [NiFeSe] hydrogenase and compare them with those in a standard [NiFe] hydrogenase. We performed molecular dynamics simulations of H(2) diffusion in the [NiFeSe] hydrogenase from Desulfomicrobium baculatum and extended previous simulations of the [NiFe] hydrogenase from Desulfovibrio gigas (Teixeira et al. in Biophys J 91:2035-2045, 2006). The comparison showed that H(2) density near the active site is much higher in [NiFeSe] hydrogenase, which appears to have an alternative route for the access of H(2) to the active site. We have also determined a possible proton transfer pathway in the [NiFeSe] hydrogenase from D. baculatum using continuum electrostatics and Monte Carlo simulation and compared it with the proton pathway we found in the [NiFe] hydrogenase from D. gigas (Teixeira et al. in Proteins 70:1010-1022, 2008). The residues constituting both proton transfer pathways are considerably different, although in the same region of the protein. These results support the hypothesis that some of the special properties of [NiFeSe] hydrogenases could be related to differences in the H(2) and proton pathways. © SBIC 2012

Distributed Computer Networks in Support of Complex Group Practices

PubMed Central

Wess, Bernard P.

1978-01-01

The economics of medical computer networks are presented in context with the patient care and administrative goals of medical networks. Design alternatives and network topologies are discussed with an emphasis on medical network design requirements in distributed data base design, telecommunications, satellite systems, and software engineering. The success of the medical computer networking technology is predicated on the ability of medical and data processing professionals to design comprehensive, efficient, and virtually impenetrable security systems to protect data bases, network access and services, and patient confidentiality.

Completely transparent ohmic electrode on p-type AlGaN for UV LEDs with core-shell Cu@alloy nanosilk network (Conference Presentation)

NASA Astrophysics Data System (ADS)

Cai, Duanjun; Wang, Huachun; Huang, Youyang; Wu, Chenping; Chen, Xiaohong; Gao, Na; Wei, Tongbo T.; Wang, Junxi; Li, Shuping; Kang, Junyong

2016-09-01

Metal nanowire networks hold a great promise, which have been supposed the only alternative to ITO as transparent electrodes for their excellent performance in touch screen, LED and solar cell. It is well known that the difficulty in making transparent ohmic electrode to p-type high-Al-content AlGaN conducting layer has highly constrained the further development of UV LEDs. On the IWN-2014, we reported the ohmic contact to n, p-GaN with direct graphene 3D-coated Cu nanosilk network and the fabrication of complete blue LED. On the ICNS-2015, we reported the ohmic contact to n-type AlGaN conducting layer with Cu@alloy nanosilk network. Here, we further demonstrate the latest results that a novel technique is proposed for fabricating transparent ohmic electrode to high-Al-content AlGaN p-type conducting layer in UV LEDs using Cu@alloy core-shell nanosilk network. The superfine copper nanowires (16 nm) was synthesized for coating various metals such as Ni, Zn, V or Ti with different work functions. The transmittance showed a high transparency (> 90%) over a broad wavelength range from 200 to 3000 nm. By thermal annealing, ohmic contact was achieved on p-type Al0.5Ga0.5N layer with Cu@Ni nanosilk network, showing clearly linear I-V curve. By skipping the p-type GaN cladding layer, complete UV LED chip was fabricated and successfully lit with bright emission at 276 nm.

Military clouds: utilization of cloud computing systems at the battlefield

NASA Astrophysics Data System (ADS)

Süleyman, Sarıkürk; Volkan, Karaca; İbrahim, Kocaman; Ahmet, Şirzai

2012-05-01

Cloud computing is known as a novel information technology (IT) concept, which involves facilitated and rapid access to networks, servers, data saving media, applications and services via Internet with minimum hardware requirements. Use of information systems and technologies at the battlefield is not new. Information superiority is a force multiplier and is crucial to mission success. Recent advances in information systems and technologies provide new means to decision makers and users in order to gain information superiority. These developments in information technologies lead to a new term, which is known as network centric capability. Similar to network centric capable systems, cloud computing systems are operational today. In the near future extensive use of military clouds at the battlefield is predicted. Integrating cloud computing logic to network centric applications will increase the flexibility, cost-effectiveness, efficiency and accessibility of network-centric capabilities. In this paper, cloud computing and network centric capability concepts are defined. Some commercial cloud computing products and applications are mentioned. Network centric capable applications are covered. Cloud computing supported battlefield applications are analyzed. The effects of cloud computing systems on network centric capability and on the information domain in future warfare are discussed. Battlefield opportunities and novelties which might be introduced to network centric capability by cloud computing systems are researched. The role of military clouds in future warfare is proposed in this paper. It was concluded that military clouds will be indispensible components of the future battlefield. Military clouds have the potential of improving network centric capabilities, increasing situational awareness at the battlefield and facilitating the settlement of information superiority.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Howe, Joshua D.; Morelock, Cody R.; Jiao, Yang

We present a joint computational and experimental study of Mg–Ni-MOF-74 and Mg–Cd-MOF-74 to gain insight into the mixing of metals and understand how metal mixing affects the structure of the undercoordinated open-metal sites. Our calcula tions predict that metal mixing is energetically preferred in these materials. Recent experimental work has demonstrated that Mg–Ni-MOF-74 shows a much greater surface area retention in the presence of water than Mg-MOF-74. To probe this effect, we study H2O adsorption in Mg–Ni-MOF-74, finding that the adsorption en ergetics and electronic structure do not change significantly at the metal sites when compared to Mg-MOF-74 and Ni-MOF-74,more » respectively. We conclude that the in creased stability of Mg–Ni-MOF-74 is a result of a M–O bond length distortion in mixed-metal MOF-74, consistent with recent work on the stability of MOF-74 under water exposure.« less

Understanding structure, metal distribution, and water adsorption in mixed-metal MOF-74

DOE PAGES

Howe, Joshua D.; Morelock, Cody R.; Jiao, Yang; ...

2016-11-30

We present a joint computational and experimental study of Mg–Ni-MOF-74 and Mg–Cd-MOF-74 to gain insight into the mixing of metals and understand how metal mixing affects the structure of the undercoordinated open-metal sites. Our calculations predict that metal mixing is energetically preferred in these materials. Recent experimental work has demonstrated that Mg–Ni-MOF-74 shows a much greater surface area retention in the presence of water than Mg-MOF-74. To probe this effect, we study H 2O adsorption in Mg–Ni-MOF-74, finding that the adsorption energetics and electronic structure do not change significantly at the metal sites when compared to Mg-MOF-74 and Ni-MOF-74, respectively.more » Lastly, we conclude that the increased stability of Mg–Ni-MOF-74 is a result of a M–O bond length distortion in mixed-metal MOF-74, consistent with recent work on the stability of MOF-74 under water exposure.« less

Ferromagnetism in CVT grown tungsten diselenide single crystals with nickel doping

NASA Astrophysics Data System (ADS)

Habib, Muhammad; Muhammad, Zahir; Khan, Rashid; Wu, Chuanqiang; Rehman, Zia ur; Zhou, Yu; Liu, Hengjie; Song, Li

2018-03-01

Two dimensional (2D) single crystal layered transition materials have had extensive consideration owing to their interesting magnetic properties, originating from their lattices and strong spin-orbit coupling, which make them of vital importance for spintronic applications. Herein, we present synthesis of a highly crystalline tungsten diselenide layered single crystal grown by chemical vapor transport technique and doped with nickel (Ni) to tailor its magnetic properties. The pristine WSe2 single crystal and Ni-doped crystal were characterized and analyzed for magnetic properties using both experimental and computational aspects. It was found that the magnetic behavior of the 2D layered WSe2 crystal changed from diamagnetic to ferromagnetic after Ni-doping at all tested temperatures. Moreover, first principle density functional theory (DFT) calculations further confirmed the origin of room temperature ferromagnetism of Ni-doped WSe2, where the d-orbitals of the doped Ni atom promoted the spin moment and thus largely contributed to the magnetism change in the 2D layered material.

Numerical tool for SMA material simulation: application to composite structure design

NASA Astrophysics Data System (ADS)

Chemisky, Yves; Duval, Arnaud; Piotrowski, Boris; Ben Zineb, Tarak; Tahiri, Vanessa; Patoor, Etienne

2009-10-01

Composite materials based on shape memory alloys (SMA) have received growing attention over these last few years. In this paper, two particular morphologies of composites are studied. The first one is an SMA/elastomer composite in which a snake-like wire NiTi SMA is embedded into an elastomer ribbon. The second one is a commercial Ni47Ti44Nb9 which presents elastic-plastic inclusions in an NiTi SMA matrix. In both cases, the design of such composites required the development of an SMA design tool, based on a macroscopic 3D constitutive law for NiTi alloys. Two different strategies are then applied to compute these composite behaviors. For the SMA/elastomer composite, the macroscopic behavior law is implemented in commercial FEM software, and for the Ni47Ti44Nb9 a scale transition approach based on the Mori-Tanaka scheme is developed. In both cases, simulations are compared to experimental data.

Enhanced sulfur tolerance of nickel-based anodes for oxygen-ion conducting solid oxide fuel cells by incorporating a secondary water storing phase.

PubMed

Wang, Feng; Wang, Wei; Qu, Jifa; Zhong, Yijun; Tade, Mose O; Shao, Zongping

2014-10-21

In this work, a Ni+BaZr(0.4)Ce(0.4)Y(0.2)O(3-δ) (Ni+BZCY) anode with high water storage capability is used to increase the sulfur tolerance of nickel electrocatalysts for solid oxide fuel cells (SOFCs) with an oxygen-ion conducting Sm(0.2)Ce(0.8)O(1.9) (SDC) electrolyte. Attractive power outputs are still obtained for the cell with a Ni+BZCY anode that operates on hydrogen fuels containing 100-1000 ppm of H2S, while for a similar cell with a Ni+SDC anode, it displays a much reduced performance by introducing only 100 ppm of H2S into hydrogen. Operating on a hydrogen fuel containing 100 ppm of H2S at 600 °C and a fixed current density of 200 mA cm(-2), a stable power output of 148 mW cm(-2) is well maintained for a cell with a Ni+BZCY anode within a test period of 700 min, while it was decreased from an initial value of 137 mW cm(-2) to only 81 mW cm(-2) for a similar cell with a Ni+SDC anode after a test period of only 150 min. After the stability test, a loss of the Ni percolating network and reaction between nickel and sulfur appeared over the Ni+SDC anode, but it is not observed for the Ni+BZCY anode. This result highly promises the use of water-storing BZCY as an anode component to improve sulfur tolerance for SOFCs with an oxygen-ion conducting SDC electrolyte.

Processing and Characterization of Mechanically Alloyed NiAl-Based Alloys

DTIC Science & Technology

1994-07-20

The ductility of the .MA material decreases at 800 K arranged in networks but many single dislocations are and again increases at higher temperatures...dislocation density increases significantly compared to the hot extruded material. Dislocations are often arranged in a network but many single...P. Deiavigette and S. Amelinckx, Phil. Mag., 5, 729 (1960). 10. K. Vedula and P.S. Khadkikar, High Te= nerone Ahi kides anwd Inmerti s, p.197, S.H

Microstructural evolution of single Ni 2TiAl or hierarchical NiAl/Ni 2 TiAl precipitates in Fe-Ni-Al-Cr-Ti ferritic alloys during thermal treatment for elevated-temperature applications

DOE PAGES

Song, Gian; Sun, Zhiqian; Poplawsky, Jonathan D.; ...

2017-01-07

Precipitate features, such as the size, morphology, and distribution, are important parameters determining the mechanical properties of semi- or fully-coherent precipitatehardened alloys at elevated temperatures. In this study, the microstructural formation and evolution of recently-developed Fe-Ni-Al-Cr-Ti alloys with superior creep resistance have been systematically investigated using transmission-electron microscopy (TEM), scanning-electron microscopy (SEM), and atom-probe tomography (APT). These alloys were designed by adding 2 or 4 weight percent (wt. %) Ti into a NiAl-hardened ferritic alloy with a nominal composition of Fe-6.5Al-10Cr-10Ni-3.4Mo-0.25Zr-0.005B in wt. %. These alloys were, then, subjected to a homogenization treatment at 1,473 K for 0.5 hour, followedmore » by aging treatments at 973 K for 1 ~ 500 hours. In the homogenization-treated case, both alloys contain a primary L21-type Ni 2TiAl precipitate, but with the distinct size and morphology of the precipitates and precipitate/matrix interface structures. In the subsequent aging treatments, the 2 wt. % Ti alloy establishes a hierarchical-precipitate structure consisting of a fine network of a B2-type NiAl phase within the parent L2 1-type Ni2TiAl precipitate, while the 4 wt. % Ti alloy retains the single Ni 2TiAl precipitate. It was found that the hierarchical structure is more effective in remaining the coherent interface during the growth/coarsening of the precipitate. The formation of the different types of the precipitates, and their effects on the microstructural evolution are discussed, and the driving forces for these features are identified from the competition between the interface energy and elastic interactions due to the lattice misfit and misfit dislocations.« less

Bacterial cellulose-based sheet-like carbon aerogels for the in situ growth of nickel sulfide as high performance electrode materials for asymmetric supercapacitors.

PubMed

Zuo, Lizeng; Fan, Wei; Zhang, Youfang; Huang, Yunpeng; Gao, Wei; Liu, Tianxi

2017-03-30

Electroactive materials, such as nickel sulfide (NiS), with high theoretical capacities have attracted broad interest to fabricate highly efficient supercapacitors. Preventing aggregation and increasing the conductivity of NiS particles are key challenging tasks to fully achieve excellent electrochemical properties of NiS. One effective approach to solve these problems is to combine NiS with highly porous and conductive carbon materials such as carbon aerogels. In this study, a green and facile method for the in situ growth of NiS particles on bacterial cellulose (BC)-derived sheet-like carbon aerogels (CAs) has been reported. CA prepared by the dissolution-gelation-carbonization process was used as a framework to construct NiS/CA composite aerogels with NiS uniformly decorated on the pore walls of CA. It was found that the NiS/CA composite aerogel electrodes exhibit excellent capacitive performance with high specific capacitance (1606 F g -1 ), good rate capacitance retention (69% at 10 A g -1 ), and enhanced cycling stability (91.2% retention after 10 000 continuous cyclic voltammetry cycles at 100 mV s -1 ). Furthermore, asymmetric supercapacitors (ASCs) were constructed utilizing NiS/CA composite and CA as the positive and negative electrode materials, respectively. Through the synergistic effect of three-dimensional porous structures and conductive networks derived from CA and the high capacitive performance offered by NiS, the ASC device exhibited an energy density of ∼21.5 Wh kg -1 and a power density of 700 W kg -1 at the working voltage of 1.4 V in 2 M KOH aqueous solution. The ASC device also showed excellent long-term cycle stability with ∼87.1% specific capacitance retention after 10 000 cycles of cyclic voltammetry scans. Therefore, the NiS/CA composite shows great potential as a promising alternative to high-performance electrode materials for supercapacitors.

Microstructural evolution of single Ni 2TiAl or hierarchical NiAl/Ni 2 TiAl precipitates in Fe-Ni-Al-Cr-Ti ferritic alloys during thermal treatment for elevated-temperature applications

DOE Office of Scientific and Technical Information (OSTI.GOV)

Song, Gian; Sun, Zhiqian; Poplawsky, Jonathan D.

Precipitate features, such as the size, morphology, and distribution, are important parameters determining the mechanical properties of semi- or fully-coherent precipitatehardened alloys at elevated temperatures. In this study, the microstructural formation and evolution of recently-developed Fe-Ni-Al-Cr-Ti alloys with superior creep resistance have been systematically investigated using transmission-electron microscopy (TEM), scanning-electron microscopy (SEM), and atom-probe tomography (APT). These alloys were designed by adding 2 or 4 weight percent (wt. %) Ti into a NiAl-hardened ferritic alloy with a nominal composition of Fe-6.5Al-10Cr-10Ni-3.4Mo-0.25Zr-0.005B in wt. %. These alloys were, then, subjected to a homogenization treatment at 1,473 K for 0.5 hour, followedmore » by aging treatments at 973 K for 1 ~ 500 hours. In the homogenization-treated case, both alloys contain a primary L21-type Ni 2TiAl precipitate, but with the distinct size and morphology of the precipitates and precipitate/matrix interface structures. In the subsequent aging treatments, the 2 wt. % Ti alloy establishes a hierarchical-precipitate structure consisting of a fine network of a B2-type NiAl phase within the parent L2 1-type Ni2TiAl precipitate, while the 4 wt. % Ti alloy retains the single Ni 2TiAl precipitate. It was found that the hierarchical structure is more effective in remaining the coherent interface during the growth/coarsening of the precipitate. The formation of the different types of the precipitates, and their effects on the microstructural evolution are discussed, and the driving forces for these features are identified from the competition between the interface energy and elastic interactions due to the lattice misfit and misfit dislocations.« less

Configuring compute nodes of a parallel computer in an operational group into a plurality of independent non-overlapping collective networks

DOEpatents

Archer, Charles J.; Inglett, Todd A.; Ratterman, Joseph D.; Smith, Brian E.

2010-03-02

Methods, apparatus, and products are disclosed for configuring compute nodes of a parallel computer in an operational group into a plurality of independent non-overlapping collective networks, the compute nodes in the operational group connected together for data communications through a global combining network, that include: partitioning the compute nodes in the operational group into a plurality of non-overlapping subgroups; designating one compute node from each of the non-overlapping subgroups as a master node; and assigning, to the compute nodes in each of the non-overlapping subgroups, class routing instructions that organize the compute nodes in that non-overlapping subgroup as a collective network such that the master node is a physical root.

Laser cladding assisted by friction stir processing for preparation of deformed crack-free Ni-Cr-Fe coating with nanostructure

NASA Astrophysics Data System (ADS)

Xie, Siyao; Li, Ruidi; Yuan, Tiechui; Chen, Chao; Zhou, Kechao; Song, Bo; Shi, Yusheng

2018-02-01

Although laser cladding has find its widespread application in surface hardening, this technology has been significantly limited by the solidification crack, which usually initiates along grain boundary due to the brittle precipitation in grain boundary and networks formation during the laser rapid melting/solidification process. This paper proposed a novel laser cladding technology assisted by friction stir processing (FSP) to eliminate the usual metallurgical defects by the thermomechanical coupling effect of FSP with the Ni-Cr-Fe as representative coating material. By the FSP assisted laser cladding, the crack in laser cladding Ni-Cr-Fe coating was eliminated and the coarse networks of laser cladding coating was transformed into dispersed nanoparticles. Moreover, the plastic layers with thicknesses 47-140 μm can be observed, with gradient grain refinement from substrate to the top surface in which grain size reached 300 nm and laser photocoagulation net second phase crushed in the layer. In addition, cracks closed in the plastic zone. The refinement of grain resulted the hardness increased to over 400 HV, much higher than the 300 HV of the laser cladding structure. After FSP, the friction coefficient decreased from 0.6167 to 0.5645 which promoted the wear resistance.

Data on the impact of increasing the W amount on the mass density and compressive properties of Ni-W alloys processed by spark plasma sintering.

PubMed

Sadat, T; Hocini, A; Lilensten, L; Faurie, D; Tingaud, D; Dirras, G

2016-06-01

Bulk Ni-W alloys having composite-like microstructures are processed by spark plasma sintering (SPS) route of Ni and W powder blends as reported in a recent study of Sadat et al. (2016) (DOI of original article: doi:10.1016/j.matdes.2015.10.083) [1]. The present dataset deals with determination of mass density and evaluation of room temperature compressive mechanical properties as function of the amount of W (%wt. basis). The presented data concern: (i) measurement of the mass of each investigated Ni-W alloy which is subsequently used to compute the mass density of the alloy and (ii) the raw (stress (MPa) and strain ([Formula: see text])) data, which can be subsequently used for stress/ strain plots.

Moisture status during a strong El Niño explains a tropical montane cloud forest's upper limit.

PubMed

Crausbay, Shelley D; Frazier, Abby G; Giambelluca, Thomas W; Longman, Ryan J; Hotchkiss, Sara C

2014-05-01

Growing evidence suggests short-duration climate events may drive community structure and composition more directly than long-term climate means, particularly at ecotones where taxa are close to their physiological limits. Here we use an empirical habitat model to evaluate the role of microclimate during a strong El Niño in structuring a tropical montane cloud forest's upper limit and composition in Hawai'i. We interpolate climate surfaces, derived from a high-density network of climate stations, to permanent vegetation plots. Climatic predictor variables include (1) total rainfall, (2) mean relative humidity, and (3) mean temperature representing non-El Niño periods and a strong El Niño drought. Habitat models explained species composition within the cloud forest with non-El Niño rainfall; however, the ecotone at the cloud forest's upper limit was modeled with relative humidity during a strong El Niño drought and secondarily with non-El Niño rainfall. This forest ecotone may be particularly responsive to strong, short-duration climate variability because taxa here, particularly the isohydric dominant Metrosideros polymorpha, are near their physiological limits. Overall, this study demonstrates moisture's overarching influence on a tropical montane ecosystem, and suggests that short-term climate events affecting moisture status are particularly relevant at tropical ecotones. This study further suggests that predicting the consequences of climate change here, and perhaps in other tropical montane settings, will rely on the skill and certainty around future climate models of regional rainfall, relative humidity, and El Niño.

Phase identification in boron-containing powder metallurgy steel using EBSD in combination with EPMA

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wu, Ming-Wei, E-mail: mwwu@ntut.edu.tw; Cai, Wen-Zhang

2016-03-15

Boron (B) is extensively used to induce liquid phase sintering (LPS) in powder metallurgy (PM) steels and thereby increase the densification. The alloying elements in B-containing PM steels affect the boride phase, stability of the boride, the temperature of liquid formation, and the progress of LPS. However, the boride phase has not been systematically identified yet. The main objective of this study was to clarify the influences of alloying elements, including C, Cr, and Ni, on the boride phases using electron backscatter diffraction (EBSD) in combination with electron probe microanalysis (EPMA). Network structures consisting of ferrite, Fe{sub 2}B boride, andmore » Fe{sub 3}C carbide were extensively observed in the Fe–0.4B–0.5C steel. The portions of Fe{sub 2}B were sufficiently larger than those of Fe{sub 3}C, and Fe{sub 3}C was mostly distributed at the interfaces between ferrite and Fe{sub 2}B. Adding 1.5 wt.% Cr or 1.8 wt.% Ni to Fe–0.4B–0.5C steel completely changes the Fe{sub 2}B and Fe{sub 3}C phases to a M{sub 3}(B,C) phase, where M represents the metallic elements, including Fe, Cr, Mo, and Ni. Furthermore, Cr, Mo, B, and C atoms tend to concentrate on the M{sub 3}(B,C) phase, but Ni atoms do not. - Highlights: • Network structures consisting of ferrite, Fe{sub 2}B boride, and Fe{sub 3}C carbide were extensively observed in the Fe–0.4B–0.5C steel. • Adding 1.5 wt.% Cr or 1.8 wt.% Ni to Fe–0.4B–0.5C steel completely transforms the Fe{sub 2}B and Fe{sub 3}C phases to a M{sub 3}(B,C) phase. • Cr, Mo, B, and C atoms tend to concentrate on the M{sub 3}(B,C) phase, but Ni atoms do not.« less

Quantifying the impact of El Niño-driven variations in temperature and precipitation on regional atmospheric CO2 growth rate variations

NASA Astrophysics Data System (ADS)

Keppel-Aleks, G.; Butterfield, Z.; Doney, S. C.; Dlugokencky, E. J.; Miller, J.; Morton, D. C.

2017-12-01

Quantifying the climatic drivers of variations in atmospheric CO2 observations over a range of timescales is necessary to develop a mechanistic understanding of the global carbon cycle that will enable prediction of future changes. Here, we combine NOAA cooperative global air sampling network CO2 observations, remote sensing data, and a flux perturbation model to quantify the feedbacks between interannual variability in physical climate and the atmospheric CO2 growth rate. In particular, we focus on the differences between the 1997/1998 El Niño and the 2015/2016 El Niño during which atmospheric CO2 increased at an unprecedented rate. The flux perturbation model was trained on data from 1997 to 2012, and then used to predict regional atmospheric CO2 growth rate anomalies for the period from 2013 through 2016. Given gridded temperature anomalies from the Hadley Center's Climate Research Unit (CRU), precipitation anomalies from the Global Precipitation Climatology Project (GPCP), and fire emissions from the Global Fire Emissions Database (GFEDv4s), the model was able to the reproduce regional growth rate variations observed at marine boundary layer stations in the NOAA network, including the rapid CO2 growth rate in 2015/2016. The flux perturbation model output suggests that the carbon cycle responses differed for1997 and 2015 El Niño periods, with tropical precipitation anomalies causing a much larger net flux of CO2 to the atmosphere during the latter period, while direct fire emissions dominated the former. The flux perturbation model also suggests that high temperature stress in the Northern Hemisphere extratropics contributed almost one-third of the CO2 growth rate enhancement during the 2015 El Niño. We use satellite-based metrics for atmospheric column CO2, vegetation, and moisture to corroborate the regional El Niño impacts from the flux perturbation model. Finally, we discuss how these observational results and independent data on ocean air-sea flux anomalies, couched in an empirical model, may be useful for evaluating the fidelity of mechanistic land models.

Modeling Ni-Cd performance. Planned alterations to the Goddard battery model

NASA Technical Reports Server (NTRS)

Jagielski, J. M.

1986-01-01

The Goddard Space Flight Center (GSFC) currently has a preliminary computer model to simulate a Nickel Cadmium (Ni-Cd) performance. The basic methodology of the model was described in the paper entitled Fundamental Algorithms of the Goddard Battery Model. At present, the model is undergoing alterations to increase its efficiency, accuracy, and generality. A review of the present battery model is given, and the planned charges of the model are described.

The Merit Computer Network

ERIC Educational Resources Information Center

Aupperle, Eric M.; Davis, Donna L.

1978-01-01

The successful Merit Computer Network is examined in terms of both technology and operational management. The network is fully operational and has a significant and rapidly increasing usage, with three major institutions currently sharing computer resources. (Author/CMV)

Computation and Experiment: A Powerful Combination to Understand and Predict Reactivities.

PubMed

Sperger, Theresa; Sanhueza, Italo A; Schoenebeck, Franziska

2016-06-21

Computational chemistry has become an established tool for the study of the origins of chemical phenomena and examination of molecular properties. Because of major advances in theory, hardware and software, calculations of molecular processes can nowadays be done with reasonable accuracy on a time-scale that is competitive or even faster than experiments. This overview will highlight broad applications of computational chemistry in the study of organic and organometallic reactivities, including catalytic (NHC-, Cu-, Pd-, Ni-catalyzed) and noncatalytic examples of relevance to organic synthesis. The selected examples showcase the ability of computational chemistry to rationalize and also predict reactivities of broad significance. A particular emphasis is placed on the synergistic interplay of computations and experiments. It is discussed how this approach allows one to (i) gain greater insight than the isolated techniques, (ii) inspire novel chemistry avenues, and (iii) assist in reaction development. Examples of successful rationalizations of reactivities are discussed, including the elucidation of mechanistic features (radical versus polar) and origins of stereoselectivity in NHC-catalyzed reactions as well as the rationalization of ligand effects on ligation states and selectivity in Pd- and Ni-catalyzed transformations. Beyond explaining, the synergistic interplay of computation and experiments is then discussed, showcasing the identification of the likely catalytically active species as a function of ligand, additive, and solvent in Pd-catalyzed cross-coupling reactions. These may vary between mono- or bisphosphine-bound or even anionic Pd complexes in polar media in the presence of coordinating additives. These fundamental studies also inspired avenues in catalysis via dinuclear Pd(I) cycles. Detailed mechanistic studies supporting the direct reactivity of Pd(I)-Pd(I) with aryl halides as well as applications of air-stable dinuclear Pd(I) catalysts are discussed. Additional combined experimental and computational studies are described for alternative metals, these include the discussion of the factors that control C-H versus C-C activation in the aerobic Cu-catalyzed oxidation of ketones, and ligand and additive effects on the nature and favored oxidation state of the active catalyst in Ni-catalyzed trifluoromethylthiolations of aryl chlorides. Examples of successful computational reactivity predictions along with experimental verifications are then presented. This includes the design of a fluorinated ligand [(CF3)2P(CH2)2P(CF3)2] for the challenging reductive elimination of ArCF3 from Pd(II) as well as the guidance of substrate scope (functional group tolerance and suitable leaving group) in the Ni-catalyzed trifluoromethylthiolation of C(sp(2))-O bonds. In summary, this account aims to convey the benefits of integrating computational studies in experimental research to increase understanding of observed phenomena and guide future experiments.

Research and realization implementation of monitor technology on illegal external link of classified computer

NASA Astrophysics Data System (ADS)

Zhang, Hong

2017-06-01

In recent years, with the continuous development and application of network technology, network security has gradually entered people's field of vision. The host computer network external network of violations is an important reason for the threat of network security. At present, most of the work units have a certain degree of attention to network security, has taken a lot of means and methods to prevent network security problems such as the physical isolation of the internal network, install the firewall at the exit. However, these measures and methods to improve network security are often not comply with the safety rules of human behavior damage. For example, the host to wireless Internet access and dual-network card to access the Internet, inadvertently formed a two-way network of external networks and computer connections [1]. As a result, it is possible to cause some important documents and confidentiality leak even in the the circumstances of user unaware completely. Secrecy Computer Violation Out-of-band monitoring technology can largely prevent the violation by monitoring the behavior of the offending connection. In this paper, we mainly research and discuss the technology of secret computer monitoring.

A Study of Quality of Service Communication for High-Speed Packet-Switching Computer Sub-Networks

NASA Technical Reports Server (NTRS)

Cui, Zhenqian

1999-01-01

With the development of high-speed networking technology, computer networks, including local-area networks (LANs), wide-area networks (WANs) and the Internet, are extending their traditional roles of carrying computer data. They are being used for Internet telephony, multimedia applications such as conferencing and video on demand, distributed simulations, and other real-time applications. LANs are even used for distributed real-time process control and computing as a cost-effective approach. Differing from traditional data transfer, these new classes of high-speed network applications (video, audio, real-time process control, and others) are delay sensitive. The usefulness of data depends not only on the correctness of received data, but also the time that data are received. In other words, these new classes of applications require networks to provide guaranteed services or quality of service (QoS). Quality of service can be defined by a set of parameters and reflects a user's expectation about the underlying network's behavior. Traditionally, distinct services are provided by different kinds of networks. Voice services are provided by telephone networks, video services are provided by cable networks, and data transfer services are provided by computer networks. A single network providing different services is called an integrated-services network.

A Study of Complex Deep Learning Networks on High Performance, Neuromorphic, and Quantum Computers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Potok, Thomas E; Schuman, Catherine D; Young, Steven R

Current Deep Learning models use highly optimized convolutional neural networks (CNN) trained on large graphical processing units (GPU)-based computers with a fairly simple layered network topology, i.e., highly connected layers, without intra-layer connections. Complex topologies have been proposed, but are intractable to train on current systems. Building the topologies of the deep learning network requires hand tuning, and implementing the network in hardware is expensive in both cost and power. In this paper, we evaluate deep learning models using three different computing architectures to address these problems: quantum computing to train complex topologies, high performance computing (HPC) to automatically determinemore » network topology, and neuromorphic computing for a low-power hardware implementation. Due to input size limitations of current quantum computers we use the MNIST dataset for our evaluation. The results show the possibility of using the three architectures in tandem to explore complex deep learning networks that are untrainable using a von Neumann architecture. We show that a quantum computer can find high quality values of intra-layer connections and weights, while yielding a tractable time result as the complexity of the network increases; a high performance computer can find optimal layer-based topologies; and a neuromorphic computer can represent the complex topology and weights derived from the other architectures in low power memristive hardware. This represents a new capability that is not feasible with current von Neumann architecture. It potentially enables the ability to solve very complicated problems unsolvable with current computing technologies.« less

Computational study of the electronic structure and magnetic properties of the Ni-C state in [NiFe] hydrogenases including the second coordination sphere.

PubMed

Kampa, Mario; Lubitz, Wolfgang; van Gastel, Maurice; Neese, Frank

2012-12-01

[NiFe] hydrogenases catalyze the reversible formation of H(2). The [NiFe] heterobimetallic active site is rich in redox states. Here, we investigate the key catalytic state Ni-C of Desulfovibrio vulgaris Miyazaki F hydrogenase using a cluster model that includes the truncated amino acids of the entire second coordination sphere of the enzyme. The optimized geometries, computed g tensors, hyperfine coupling constants, and IR stretching frequencies all agree well with experimental values. For the hydride in the bridging position, only a single minimum on the potential energy surface is found, indicating that the hydride bridges and binds to both nickel and iron. The influence of the second coordination sphere on the electronic structure is investigated by comparing results from the large cluster models with truncated models. The largest interactions of the second coordination sphere with the active site concern the hydrogen bonds with the cyanide ligands, which modulate the bond between iron and these ligands. Secondly, the electronic structure of the active site is found to be sensitive to the protonation state of His88. This residue forms a hydrogen bond with the spin-carrying sulfur atom of Cys549, which in turn tunes the spin density at the nickel and coordinating sulfur atoms. In addition, the unequal distribution of spin density over the equatorial cysteine residues results from different orientations of the cysteine side chains, which are kept in their particular orientation by the secondary structure of the protein.

Computer Mediated Social Network Approach to Software Support and Maintenance

DTIC Science & Technology

2010-06-01

Page 1        Computer Mediated  Social   Network  Approach to  Software Support and Maintenance     LTC J. Carlos Vega  *Student Paper*    Point...DATES COVERED 00-00-2010 to 00-00-2010 4. TITLE AND SUBTITLE Computer Mediated Social Network Approach to Software Support and Maintenance...This research highlights the preliminary findings on the potential of computer mediated social networks . This research focused on social networks as

Probabilistic Inference in General Graphical Models through Sampling in Stochastic Networks of Spiking Neurons

PubMed Central

Pecevski, Dejan; Buesing, Lars; Maass, Wolfgang

2011-01-01

An important open problem of computational neuroscience is the generic organization of computations in networks of neurons in the brain. We show here through rigorous theoretical analysis that inherent stochastic features of spiking neurons, in combination with simple nonlinear computational operations in specific network motifs and dendritic arbors, enable networks of spiking neurons to carry out probabilistic inference through sampling in general graphical models. In particular, it enables them to carry out probabilistic inference in Bayesian networks with converging arrows (“explaining away”) and with undirected loops, that occur in many real-world tasks. Ubiquitous stochastic features of networks of spiking neurons, such as trial-to-trial variability and spontaneous activity, are necessary ingredients of the underlying computational organization. We demonstrate through computer simulations that this approach can be scaled up to neural emulations of probabilistic inference in fairly large graphical models, yielding some of the most complex computations that have been carried out so far in networks of spiking neurons. PMID:22219717

Spontaneous Ad Hoc Mobile Cloud Computing Network

PubMed Central

Lacuesta, Raquel; Sendra, Sandra; Peñalver, Lourdes

2014-01-01

Cloud computing helps users and companies to share computing resources instead of having local servers or personal devices to handle the applications. Smart devices are becoming one of the main information processing devices. Their computing features are reaching levels that let them create a mobile cloud computing network. But sometimes they are not able to create it and collaborate actively in the cloud because it is difficult for them to build easily a spontaneous network and configure its parameters. For this reason, in this paper, we are going to present the design and deployment of a spontaneous ad hoc mobile cloud computing network. In order to perform it, we have developed a trusted algorithm that is able to manage the activity of the nodes when they join and leave the network. The paper shows the network procedures and classes that have been designed. Our simulation results using Castalia show that our proposal presents a good efficiency and network performance even by using high number of nodes. PMID:25202715

Spontaneous ad hoc mobile cloud computing network.

PubMed

Lacuesta, Raquel; Lloret, Jaime; Sendra, Sandra; Peñalver, Lourdes

2014-01-01

Cloud computing helps users and companies to share computing resources instead of having local servers or personal devices to handle the applications. Smart devices are becoming one of the main information processing devices. Their computing features are reaching levels that let them create a mobile cloud computing network. But sometimes they are not able to create it and collaborate actively in the cloud because it is difficult for them to build easily a spontaneous network and configure its parameters. For this reason, in this paper, we are going to present the design and deployment of a spontaneous ad hoc mobile cloud computing network. In order to perform it, we have developed a trusted algorithm that is able to manage the activity of the nodes when they join and leave the network. The paper shows the network procedures and classes that have been designed. Our simulation results using Castalia show that our proposal presents a good efficiency and network performance even by using high number of nodes.

Getting Online: A Friendly Guide for Teachers, Students, and Parents.

ERIC Educational Resources Information Center

Educational Resources Information Center (ED), Washington, DC.

This brochure provides teachers, students, and parents with information on how to connect to a computer network; describes some of the education offerings available to network users; and offers hints to help make exploration of computer networks easy and successful. The brochure explains the equipment needed to connect to a computer network; ways…

NiFe-Layered Double Hydroxide Nanosheet Arrays Supported on Carbon Cloth for Highly Sensitive Detection of Nitrite.

PubMed

Ma, Yue; Wang, Yongchuang; Xie, Donghua; Gu, Yue; Zhang, Haimin; Wang, Guozhong; Zhang, Yunxia; Zhao, Huijun; Wong, Po Keung

2018-02-21

Excessive uptake of nitrite has been proven to be detrimental to the ecological system and human health. Hence, there is a rising requirement for constructing effective electrochemical sensors to precisely monitor the level of nitrite. In this work, NiFe-layered double hydroxide nanosheet arrays (NiFe-LDH NSAs) have been successfully fabricated on a carbon cloth (CC) substrate via a facile one-pot hydrothermal route. By integrating the collective merits of macroporous CC and NiFe-LDH NSAs such as superior electrical conductivity, striking synergistic effect between the dual active components, enlarged electrochemically active surface area, unique three-dimensional hierarchical porous network characteristics, and fast charge transport and ion diffusion, the proposed NiFe-LDH NSAs/CC architecture can be served as a self-supporting sensor toward nitrite detection. As a consequence, the resulting NiFe-LDH NSAs/CC electrode demonstrates superior nitrite sensing characteristics, accompanied by broad linear range (5-1000 μM), quick response rate (ca. 3 s), ultralow detection limit (0.02 μM), and high sensitivity (803.6 μA·mM -1 ·cm -2 ). Meanwhile, the electrochemical sensor possesses timeless stability, good reproducibility, and strong anti-interference feature. Importantly, the resulting sensor can determine nitrite level in tap and lake water with high recoveries, suggesting its feasibility for practical applications. These findings show that the obtained NiFe-LDH NSAs/CC electrode holds great prospect in highly sensitive and specific detection of nitrite.

Stacked charge stripes in the quasi-2D trilayer nickelate La4Ni3O8

NASA Astrophysics Data System (ADS)

Zhang, Junjie; Chen, Yu-Sheng; Phelan, D.; Zheng, Hong; Norman, M. R.; Mitchell, J. F.

2016-08-01

The quasi-2D nickelate La4Ni3O8 (La-438), consisting of trilayer networks of square planar Ni ions, is a member of the so-called T' family, which is derived from the Ruddlesden-Popper (R-P) parent compound La4Ni3O10-x by removing two oxygen atoms and rearranging the rock salt layers to fluorite-type layers. Although previous studies on polycrystalline samples have identified a 105-K phase transition with a pronounced electronic and magnetic response but weak lattice character, no consensus on the origin of this transition has been reached. Here, we show using synchrotron X-ray diffraction on high-pO2 floating zone-grown single crystals that this transition is associated with a real space ordering of charge into a quasi-2D charge stripe ground state. The charge stripe superlattice propagation vector, q = (2/3, 0, 1), corresponds with that found in the related 1/3-hole doped single-layer R-P nickelate, La5/3Sr1/3NiO4 (LSNO-1/3; Ni2.33+), with orientation at 45° to the Ni-O bonds. The charge stripes in La-438 are weakly correlated along c to form a staggered ABAB stacking that reduces the Coulomb repulsion among the stripes. Surprisingly, however, we find that the charge stripes within each trilayer of La-438 are stacked in phase from one layer to the next, at odds with any simple Coulomb repulsion argument.

Distinguishing Southern Africa precipitation response by strength of El Niño events

NASA Astrophysics Data System (ADS)

Pomposi, C.; Funk, C. C.; Shukla, S.; Magadzire, T.

2017-12-01

The El Niño Southern Oscillation (ENSO) is a leading mode of interannual precipitation variability and the main source of skill for seasonal climate predictions. Interannual precipitation variability linked to ENSO can have drastic impacts on agricultural systems and food resources in the semi-arid tropics, highlighting the need for increased information regarding ENSO's links to sub-seasonal to seasonal precipitation variations. The present work describes a case study on recent precipitation variability during warm ENSO events (i.e. El Niño) for the austral summer rainy season (December-February) in Southern Africa. Using a blending of observational and model data, it is found that the probability distribution of precipitation varies according to the strength of El Niño events. Strong El Niño events show a much clearer tendency for drying than moderate or weak events, which have smaller absolute magnitude anomalies and larger spatial heterogeneity in the precipitation response. A dynamical exploration of the various precipitation responses is also completed. The techniques utilized can be easily expanded to study likelihood of drought during El Niño for a variety of other regions and also provides information about El Niño strength and its influence on regional teleconnections. Finally, this presentation will describe the channels by which seasonal forecasting information is disseminated in the region and utilized by the Famine Early Warning Systems Network to help mitigate the impacts of potential food insecurity crises.

Insight into the structure and mechanism of nickel-containing superoxide dismutase derived from peptide-based mimics.

PubMed

Shearer, Jason

2014-08-19

Nickel superoxide dismutase (NiSOD) is a nickel-containing metalloenzyme that catalyzes the disproportionation of superoxide through a ping-pong mechanism that relies on accessing reduced Ni(II) and oxidized Ni(III) oxidation states. NiSOD is the most recently discovered SOD. Unlike the other known SODs (MnSOD, FeSOD, and (CuZn)SOD), which utilize "typical" biological nitrogen and oxygen donors, NiSOD utilizes a rather unexpected ligand set. In the reduced Ni(II) oxidation state, NiSOD utilizes nitrogen ligands derived from the N-terminal amine and an amidate along with two cysteinates sulfur donors. These are unusual biological ligands, especially for an SOD: amine and amidate donors are underrepresented as biological ligands, whereas cysteinates are highly susceptible to oxidative damage. An axial histidine imidazole binds to nickel upon oxidation to Ni(III). This bond is long (2.3-2.6 Å) owing to a tight hydrogen-bonding network. All of the ligating residues to Ni(II) and Ni(III) are found within the first 6 residues from the NiSOD N-terminus. Thus, small nickel-containing metallopeptides derived from the first 6-12 residues of the NiSOD sequence can reproduce many of the properties of NiSOD itself. Using these nickel-containing metallopeptide-based NiSOD mimics, we have shown that the minimal sequence needed for nickel binding and reproduction of the structural, spectroscopic, and functional properties of NiSOD is H2N-HCXXPC. Insight into how NiSOD avoids oxidative damage has also been gained. Using small NiN2S2 complexes and metallopeptide-based mimics, it was shown that the unusual nitrogen donor atoms protect the cysteinates from oxidative damage (both one-electron oxidation and oxygen atom insertion reactions) by fine-tuning the electronic structure of the nickel center. Changing the nitrogen donor set to a bis-amidate or bis-amine nitrogen donor led to catalytically nonviable species owing to nickel-cysteinate bond oxidative damage. Only the amine/amidate nitrogen donor atoms within the NiSOD ligand set produce a catalytically viable species. These metallopeptide-based mimics have also hinted at the detailed mechanism of SOD catalysis by NiSOD. One such aspect is that the axial imidazole likely remains ligated to the Ni center under rapid catalytic conditions (i.e., high superoxide loads). This reduces the degree of structural rearrangement about the nickel center, leading to higher catalytic rates. Metallopeptide-based mimics have also shown that, although an axial ligand to Ni(III) is required for catalysis, the rates are highest when this is a weak interaction, suggesting a reason for the long axial His-Ni(III) bond found in NiSOD. These mimics have also suggested a surprising mechanistic insight: O2(-) reduction via a "H(•)" tunneling event from a R-S(H(+))-Ni(II) moiety to O2(-) is possible. The importance of this mechanism in NiSOD has not been verified.

Ku-band signal design study. [space shuttle orbiter data processing network

NASA Technical Reports Server (NTRS)

Rubin, I.

1978-01-01

Analytical tools, methods and techniques for assessing the design and performance of the space shuttle orbiter data processing system (DPS) are provided. The computer data processing network is evaluated in the key areas of queueing behavior synchronization and network reliability. The structure of the data processing network is described as well as the system operation principles and the network configuration. The characteristics of the computer systems are indicated. System reliability measures are defined and studied. System and network invulnerability measures are computed. Communication path and network failure analysis techniques are included.

The Defining Characteristics of ENSO Extremes and the Strong 2015/2016 El Niño

NASA Astrophysics Data System (ADS)

Santoso, Agus; Mcphaden, Michael J.; Cai, Wenju

2017-12-01

The year 2015 was special for climate scientists, particularly for the El Niño Southern Oscillation (ENSO) research community, as a major El Niño finally materialized after a long pause since the 1997/1998 extreme El Niño. It was scientifically exciting since, due to the short observational record, our knowledge of an extreme El Niño has been based only on the 1982/1983 and 1997/1998 events. The 2015/2016 El Niño was marked by many environmental disasters that are consistent with what is expected for an extreme El Niño. Considering the dramatic impacts of extreme El Niño, and the risk of a potential increase in frequency of ENSO extremes under greenhouse warming, it is timely to evaluate how the recent event fits into our understanding of ENSO extremes. Here we provide a review of ENSO, its nature and dynamics, and through analysis of various observed key variables, we outline the processes that characterize its extremes. The 2015/2016 El Niño brings a useful perspective into the state of understanding of these events and highlights areas for future research. While the 2015/2016 El Niño is characteristically distinct from the 1982/1983 and 1997/1998 events, it still can be considered as the first extreme El Niño of the 21st century. Its extremity can be attributed in part to unusually warm condition in 2014 and to long-term background warming. In effect, this study provides a list of physically meaningful indices that are straightforward to compute for identifying and tracking extreme ENSO events in observations and climate models.

An Update on Improvements to NiCE Support for RELAP-7

DOE Office of Scientific and Technical Information (OSTI.GOV)

McCaskey, Alex; Wojtowicz, Anna; Deyton, Jordan H.

The Multiphysics Object-Oriented Simulation Environment (MOOSE) is a framework that facilitates the development of applications that rely on finite-element analysis to solve a coupled, nonlinear system of partial differential equations. RELAP-7 represents an update to the venerable RELAP-5 simulator that is built upon this framework and attempts to model the balance-of-plant concerns in a full nuclear plant. This report details the continued support and integration of RELAP-7 and the NEAMS Integrated Computational Environment (NiCE). RELAP-7 is fully supported by the NiCE due to on-going work to tightly integrate NiCE with the MOOSE framework, and subsequently the applications built upon it.more » NiCE development throughout the first quarter of FY15 has focused on improvements, bug fixes, and feature additions to existing MOOSE-based application support. Specifically, this report will focus on improvements to the NiCE MOOSE Model Builder, the MOOSE application job launcher, and the 3D Nuclear Plant Viewer. This report also includes a comprehensive tutorial that guides RELAP-7 users through the basic NiCE workflow: from input generation and 3D Plant modeling, to massively parallel job launch and post-simulation data visualization.« less

The Reality of National Computer Networking for Higher Education. Proceedings of the 1978 EDUCOM Fall Conference. EDUCOM Series in Computing and Telecommunications in Higher Education 3.

ERIC Educational Resources Information Center

Emery, James C., Ed.

A comprehensive review of the current status, prospects, and problems of computer networking in higher education is presented from the perspectives of both computer users and network suppliers. Several areas of computer use are considered including applications for instruction, research, and administration in colleges and universities. In the…

Robust hydrogen-bonded self-assemblies from biimidazole complexes. Synthesis and structural characterization of [M(biimidazole)2(OH2)2]2+ (M = Co2+, Ni2+) complexes and carboxylate modules.

PubMed

Atencio, Reinaldo; Chacón, Mirbel; González, Teresa; Briceño, Alexander; Agrifoglio, Giuseppe; Sierraalta, Anibal

2004-02-21

A robust heteromeric hydrogen-bonded synthon [R2(2) (9)-Id] is exploited to drive the modular self-assembly of four coordination complexes [M(H2biim)2(OH2)2]2+ (M = Co2+, Ni2+) and carboxylate counterions. This strategy allowed us to build molecular architectures of 0-, 1-, and 2-dimensions. A hydrogen-bonded 2D-network with cavities has been designed, which maintains its striking integrity after reversible water desorption-resorption processes.

A new surfactant-introduction strategy for separating the pure single-phase of metal-organic frameworks.

PubMed

Zhao, Jun; Wang, Yenan; Dong, Wenwen; Wu, Yapan; Li, Dongsheng; Liu, Bin; Zhang, Qichun

2015-06-11

By introducing different surfactants into a reaction system, two previous mixed-phase Ni(II)-MOFs constructed from an undeveloped pyridyl-tetracarboxylate and Ni(II) salts were successfully isolated to obtain two pure products. Compound 1 exhibits a 3D H-bonded network with (3,8)-connected {4.5(2)}2{4(2).5(6).6(14).7(2).8(4)} topology, while 2 features a 3D 2-fold interpenetrating framework with a self-penetrating (3,4,4)-connected {6(2).10(3).12}{6(3)}2{6(4).8.10}2 topological net.

Electronic structure and optical band gap determination of NiFe2O4.

PubMed

Meinert, Markus; Reiss, Günter

2014-03-19

In a theoretical study we investigate the electronic structure and band gap of the inverse spinel ferrite NiFe2O4. The experimental optical absorption spectrum is accurately reproduced by fitting the Tran-Blaha parameter in the modified Becke-Johnson potential. The accuracy of the commonly applied Tauc plot to find the optical gap is assessed based on the computed spectra and we find that this approach can lead to a misinterpretation of the experimental data. The minimum gap of NiFe2O4 is found to be a 1.53 eV wide indirect gap, which is located in the minority spin channel.

Hubble Space Telescope electrical power system

NASA Technical Reports Server (NTRS)

Whitt, Thomas H.; Bush, John R., Jr.

1990-01-01

The Hubble Space Telescope (HST) electrical power system (EPS) is supplying between 2000 and 2400 W of continuous power to the electrical loads. The major components of the EPS are the 5000-W back surface field reflector solar array, the six nickel-hydrogen (NiH2) 22-cell 88-Ah batteries, and the charge current controllers, which, in conjunction with the flight computer, control battery charging. The operation of the HST EPS and the results of the HST NiH2 six-battery test are discussed, and preliminary flight data are reviewed. The HST NiH2 six-battery test is a breadboard of the HST EPS on test at Marshall Space Flight Center.

Modeling and Characterization of the Magnetocaloric Effect in Ni2MnGa Materials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nicholson, Don M; Odbadrakh, Khorgolkhuu; Shassere, Benjamin

2014-01-01

Magnetic shape memory alloys have great promise as magneto-caloric effect refrigerant materials due to their combined magnetic and structural transitions. Computational and experimental research is reported on the Ni2MnGa material system. The magnetic states of this system are explored using the Wang-Landau statistical approach in conjunction with the Locally Self-consistent Multiple-Scattering method. The effects of alloying agents on the transition temperatures of the Ni2MnGa alloy are investigated using differential scanning calorimetry and superconducting quantum interference device. Experiments are performed at the Spallation Neutron Source at Oak Ridge National Laboratory to observe the structural and magnetic phase transformations.

Teaching Advanced Concepts in Computer Networks: VNUML-UM Virtualization Tool

ERIC Educational Resources Information Center

Ruiz-Martinez, A.; Pereniguez-Garcia, F.; Marin-Lopez, R.; Ruiz-Martinez, P. M.; Skarmeta-Gomez, A. F.

2013-01-01

In the teaching of computer networks the main problem that arises is the high price and limited number of network devices the students can work with in the laboratories. Nowadays, with virtualization we can overcome this limitation. In this paper, we present a methodology that allows students to learn advanced computer network concepts through…

Ab initio calculations for industrial materials engineering: successes and challenges.

PubMed

Wimmer, Erich; Najafabadi, Reza; Young, George A; Ballard, Jake D; Angeliu, Thomas M; Vollmer, James; Chambers, James J; Niimi, Hiroaki; Shaw, Judy B; Freeman, Clive; Christensen, Mikael; Wolf, Walter; Saxe, Paul

2010-09-29

Computational materials science based on ab initio calculations has become an important partner to experiment. This is demonstrated here for the effect of impurities and alloying elements on the strength of a Zr twist grain boundary, the dissociative adsorption and diffusion of iodine on a zirconium surface, the diffusion of oxygen atoms in a Ni twist grain boundary and in bulk Ni, and the dependence of the work function of a TiN-HfO(2) junction on the replacement of N by O atoms. In all of these cases, computations provide atomic-scale understanding as well as quantitative materials property data of value to industrial research and development. There are two key challenges in applying ab initio calculations, namely a higher accuracy in the electronic energy and the efficient exploration of large parts of the configurational space. While progress in these areas is fueled by advances in computer hardware, innovative theoretical concepts combined with systematic large-scale computations will be needed to realize the full potential of ab initio calculations for industrial applications.

Computer Networks and Networking: A Primer.

ERIC Educational Resources Information Center

Collins, Mauri P.

1993-01-01

Provides a basic introduction to computer networks and networking terminology. Topics addressed include modems; the Internet; TCP/IP (Transmission Control Protocol/Internet Protocol); transmission lines; Internet Protocol numbers; network traffic; Fidonet; file transfer protocol (FTP); TELNET; electronic mail; discussion groups; LISTSERV; USENET;…

The development of computer networks: First results from a microeconomic model

NASA Astrophysics Data System (ADS)

Maier, Gunther; Kaufmann, Alexander

Computer networks like the Internet are gaining importance in social and economic life. The accelerating pace of the adoption of network technologies for business purposes is a rather recent phenomenon. Many applications are still in the early, sometimes even experimental, phase. Nevertheless, it seems to be certain that networks will change the socioeconomic structures we know today. This is the background for our special interest in the development of networks, in the role of spatial factors influencing the formation of networks, and consequences of networks on spatial structures, and in the role of externalities. This paper discusses a simple economic model - based on a microeconomic calculus - that incorporates the main factors that generate the growth of computer networks. The paper provides analytic results about the generation of computer networks. The paper discusses (1) under what conditions economic factors will initiate the process of network formation, (2) the relationship between individual and social evaluation, and (3) the efficiency of a network that is generated based on economic mechanisms.

Computer network defense system

DOE Office of Scientific and Technical Information (OSTI.GOV)

Urias, Vincent; Stout, William M. S.; Loverro, Caleb

A method and apparatus for protecting virtual machines. A computer system creates a copy of a group of the virtual machines in an operating network in a deception network to form a group of cloned virtual machines in the deception network when the group of the virtual machines is accessed by an adversary. The computer system creates an emulation of components from the operating network in the deception network. The components are accessible by the group of the cloned virtual machines as if the group of the cloned virtual machines was in the operating network. The computer system moves networkmore » connections for the group of the virtual machines in the operating network used by the adversary from the group of the virtual machines in the operating network to the group of the cloned virtual machines, enabling protecting the group of the virtual machines from actions performed by the adversary.« less

Mississippi Curriculum Framework for Computer Information Systems Technology. Computer Information Systems Technology (Program CIP: 52.1201--Management Information Systems & Business Data). Computer Programming (Program CIP: 52.1201). Network Support (Program CIP: 52.1290--Computer Network Support Technology). Postsecondary Programs.

ERIC Educational Resources Information Center

Mississippi Research and Curriculum Unit for Vocational and Technical Education, State College.

This document, which is intended for use by community and junior colleges throughout Mississippi, contains curriculum frameworks for two programs in the state's postsecondary-level computer information systems technology cluster: computer programming and network support. Presented in the introduction are program descriptions and suggested course…

Effects of addition of different carbon materials on the electrochemical performance of nickel hydroxide electrode

NASA Astrophysics Data System (ADS)

Sierczynska, Agnieszka; Lota, Katarzyna; Lota, Grzegorz

Nickel hydroxide is used as an active material in positive electrodes of rechargeable alkaline batteries. The capacity of nickel-metal hydride (Ni-MH) batteries depends on the specific capacity of the positive electrode and utilization of the active material because of the Ni(OH) 2/NiOOH electrode capacity limitation. The practical capacity of the positive nickel electrode depends on the efficiency of the conductive network connecting the Ni(OH) 2 particle with the current collector. As β-Ni(OH) 2 is a kind of semiconductor, the additives are necessary to improve the conductivity between the active material and the current collector. In this study the effect of adding different carbon materials (flake graphite, multi-walled carbon nanotubes (MWNT)) on the electrochemical performance of pasted nickel-foam electrode was established. A method of production of MWNT special type of catalysts had an influence on the performance of the nickel electrodes. The electrochemical tests showed that the electrode with added MWNT (110-170 nm diameter) exhibited better electrochemical properties in the chargeability, specific discharge capacity, active material utilization, discharge voltage and cycling stability. The nickel electrodes with MWNT addition (110-170 nm diameter) have exhibited a specific capacity close to 280 mAh g -1 of Ni(OH) 2, and the degree of active material utilization was ∼96%.

Valence band-edge engineering of nickel oxide nanoparticles via cobalt doping for application in p-type dye-sensitized solar cells.

PubMed

Natu, Gayatri; Hasin, Panitat; Huang, Zhongjie; Ji, Zhiqiang; He, Mingfu; Wu, Yiying

2012-11-01

We have systematically studied the effects of substitutional doping of p-type nanoparticulate NiO with cobalt ions. Thin films of pure and Co-doped NiO nanoparticles with nominal compositions Co(x)Ni(1-x)O(y) (0 ≤ x ≤ 0.1) were fabricated using sol-gel method. X-ray photoelectron spectroscopy revealed a surface enrichment of divalent cobalt ions in the Co(x)Ni(1-x)O(y) nanoparticles. Mott-Schottky analysis in aqueous solutions was used to determine the space charge capacitance values of the films against aqueous electrolytes, which yielded acceptor state densities (N(A)) and apparent flat-band potentials (E(fb)). Both N(A) and E(fb) values of the doped NiO were found to gradually increase with increasing amount of doping; thus the Fermi energy level of the charge carriers decreased with Co-doping. The photovoltage of p-DSCs constructed using the Co(x)Ni(1-x)O(y) films increased with increasing amount of cobalt, as expected from the trend in the E(fb). Co-doping increased both carrier lifetimes within the p-DSCs and the carrier transport times within the nanoparticulate semiconductor network. The nominal composition of Co₀.₀₆Ni₀.₉₄O(y) was found to be optimal for use in p-DSCs.

The dissociative chemisorption of CO2 on Ni(100): A quantum dynamics study

NASA Astrophysics Data System (ADS)

Farjamnia, Azar; Jackson, Bret

2017-02-01

A quantum approach based on an expansion in vibrationally adiabatic eigenstates is used to explore the dissociative chemisorption of CO2 on Ni(100). The largest barrier to reaction corresponds to the formation of a bent anionic molecular precursor, bound to the surface by about 0.24 eV. The barrier to dissociation from this state is small. Our computed dissociative sticking probabilities on Ni(100) for molecules in the ground state are in very good agreement with available experimental data, reasonably reproducing the variation in reactivity with collision energy. Vibrational excitation of the incident CO2 can enhance reactivity, particularly for incident energies at or below threshold, and there is clear mode specific behavior. Both the vibrational enhancement and the increase in dissociative sticking with surface temperature are much weaker than that found in recent studies of methane and water dissociative chemisorption. The energetics for CO2 adsorption and dissociation on the stepped Ni(711) surface are found to be similar to that on Ni(100), except that the barrier to dissociation from the anionic precursor is even smaller on Ni(711). We predict that the dissociative sticking behavior is similar on the two surfaces.

The dissociative chemisorption of CO 2 on Ni(100): A quantum dynamics study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Farjamnia, Azar; Jackson, Bret

A quantum approach based on an expansion in vibrationally adiabatic eigenstates is used to explore the dissociative chemisorption of CO 2 on Ni(100). The largest barrier to reaction corresponds to the formation of a bent anionic molecular precursor, bound to the surface by about 0.24 eV. The barrier to dissociation from this state is small. In our computed dissociative sticking probabilities on Ni(100) for molecules, the ground states are in very good agreement with available experimental data, reasonably reproducing the variation in reactivity with collision energy. Vibrational excitation of the incident CO 2 can enhance reactivity, particularly for incident energiesmore » at or below threshold, and there is clear mode specific behavior. Both the vibrational enhancement and the increase in dissociative sticking with surface temperature are much weaker than that found in recent studies of methane and water dissociative chemisorption. The energetics for CO 2 adsorption and dissociation on the stepped Ni(711) surface are found to be similar to that on Ni(100), except that the barrier to dissociation from the anionic precursor is even smaller on Ni(711). Here, we predict that the dissociative sticking behavior is similar on the two surfaces.« less

The dissociative chemisorption of CO 2 on Ni(100): A quantum dynamics study

DOE PAGES

Farjamnia, Azar; Jackson, Bret

2017-02-21

A quantum approach based on an expansion in vibrationally adiabatic eigenstates is used to explore the dissociative chemisorption of CO 2 on Ni(100). The largest barrier to reaction corresponds to the formation of a bent anionic molecular precursor, bound to the surface by about 0.24 eV. The barrier to dissociation from this state is small. In our computed dissociative sticking probabilities on Ni(100) for molecules, the ground states are in very good agreement with available experimental data, reasonably reproducing the variation in reactivity with collision energy. Vibrational excitation of the incident CO 2 can enhance reactivity, particularly for incident energiesmore » at or below threshold, and there is clear mode specific behavior. Both the vibrational enhancement and the increase in dissociative sticking with surface temperature are much weaker than that found in recent studies of methane and water dissociative chemisorption. The energetics for CO 2 adsorption and dissociation on the stepped Ni(711) surface are found to be similar to that on Ni(100), except that the barrier to dissociation from the anionic precursor is even smaller on Ni(711). Here, we predict that the dissociative sticking behavior is similar on the two surfaces.« less

Approximating the near-edge mass absorption coefficients for Ni using an ultra-thin bimetal foil

DOE PAGES

Alkire, Randall W.

2016-11-01

In an effort to improve the characteristics of a fluorescing metal-foil-based beam position monitor, a new bimetal ultra-thin (0.98/0.67 µm) Ti–Ni foil was introduced to replace an existing single-element ultra-thin 0.5 µm thick Cr foil. During characterization it was determined that absorption measurements on the bimetal foil could be used to fit the Ni mass absorption coefficients accurately in the vicinity of the NiKedge. Comparison with experimental results from the literature demonstrated that the fitting procedure produced coefficients with uncertainties of the order of ±1%. Once determined, these fit coefficients allowed the thickness of an independently mounted 8 µm thickmore » Ni foil to be computed from absorption measurements instead of relying on a tool-based measurement of the foil thickness. Using the 8 µm thick foil, a continuous map of Ni mass absorption coefficients was produced at 1 eV resolution throughout the near-edge region. Lastly, this high-resolution map marks a significant improvement over the existing NIST XCOM or FFAST database mass absorption coefficients, which have estimated errors of 10–20% for the near-edge region.« less

Multiconfiguration Pair-Density Functional Theory and Complete Active Space Second Order Perturbation Theory. Bond Dissociation Energies of FeC, NiC, FeS, NiS, FeSe, and NiSe.

PubMed

Sharkas, Kamal; Gagliardi, Laura; Truhlar, Donald G

2017-12-07

We investigate the performance of multiconfiguration pair-density functional theory (MC-PDFT) and complete active space second-order perturbation theory for computing the bond dissociation energies of the diatomic molecules FeC, NiC, FeS, NiS, FeSe, and NiSe, for which accurate experimental data have become recently available [Matthew, D. J.; Tieu, E.; Morse, M. D. J. Chem. Phys. 2017, 146, 144310-144320]. We use three correlated participating orbital (CPO) schemes (nominal, moderate, and extended) to define the active spaces, and we consider both the complete active space (CAS) and the separated-pair (SP) schemes to specify the configurations included for a given active space. We found that the moderate SP-PDFT scheme with the tPBE on-top density functional has the smallest mean unsigned error (MUE) of the methods considered. This level of theory provides a balanced treatment of the static and dynamic correlation energies for the studied systems. This is encouraging because the method is low in cost even for much more complicated systems.

Sintering-resistant Single-Site Nickel Catalyst Supported by Metal-Organic Framework

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Zhanyong; Schweitzer, Neil; League, Aaron

2016-02-17

Developing supported single-site catalysts is an important goal in heterogeneous catalysis, since the well-defined active sites afford opportunities for detailed mechanistic studies, thereby facilitating the design of improved catalysts. We present herein a method for installing Ni ions uniformly and precisely on the node of a Zr-based MOF, NU-1000, in high density and large quantity (denoted as Ni-AIM) using atomic layer deposition (ALD) in a metal–organic framework (MOF) (AIM). Ni-AIM is demonstrated to be an efficient gas-phase hydrogenation catalyst upon activation. The structure of the active sites in Ni-AIM is proposed, revealing its single-site nature. More importantly, due to themore » organic linker used to construct the MOF support, the Ni ions stay isolated throughout the hydrogenation catalysis, in accord with its long-term stability. A quantum chemical characterization of the catalyst and the catalytic process complements the experimental results. With validation of computational modeling protocols, we further targeted ethylene oligomerization catalysis by Ni-AIM guided by theoretical prediction. Given the generality of the AIM methodology, this emerging class of materials should prove ripe for the discovery of new catalysts for the transformation of volatile substrates.« less

From photons to big-data applications: terminating terabits

PubMed Central

2016-01-01

Computer architectures have entered a watershed as the quantity of network data generated by user applications exceeds the data-processing capacity of any individual computer end-system. It will become impossible to scale existing computer systems while a gap grows between the quantity of networked data and the capacity for per system data processing. Despite this, the growth in demand in both task variety and task complexity continues unabated. Networked computer systems provide a fertile environment in which new applications develop. As networked computer systems become akin to infrastructure, any limitation upon the growth in capacity and capabilities becomes an important constraint of concern to all computer users. Considering a networked computer system capable of processing terabits per second, as a benchmark for scalability, we critique the state of the art in commodity computing, and propose a wholesale reconsideration in the design of computer architectures and their attendant ecosystem. Our proposal seeks to reduce costs, save power and increase performance in a multi-scale approach that has potential application from nanoscale to data-centre-scale computers. PMID:26809573

From photons to big-data applications: terminating terabits.

PubMed

Zilberman, Noa; Moore, Andrew W; Crowcroft, Jon A

2016-03-06

Computer architectures have entered a watershed as the quantity of network data generated by user applications exceeds the data-processing capacity of any individual computer end-system. It will become impossible to scale existing computer systems while a gap grows between the quantity of networked data and the capacity for per system data processing. Despite this, the growth in demand in both task variety and task complexity continues unabated. Networked computer systems provide a fertile environment in which new applications develop. As networked computer systems become akin to infrastructure, any limitation upon the growth in capacity and capabilities becomes an important constraint of concern to all computer users. Considering a networked computer system capable of processing terabits per second, as a benchmark for scalability, we critique the state of the art in commodity computing, and propose a wholesale reconsideration in the design of computer architectures and their attendant ecosystem. Our proposal seeks to reduce costs, save power and increase performance in a multi-scale approach that has potential application from nanoscale to data-centre-scale computers. © 2016 The Authors.

First-principles-based kinetic Monte Carlo studies of diffusion of hydrogen in Ni–Al and Ni–Fe binary alloys

DOE PAGES

Tafen, De Nyago

2015-02-14

The diffusion of dilute hydrogen in fcc Ni–Al and Ni–Fe binary alloys was examined using kinetic Monte Carlo method with input kinetic parameters obtained from first-principles density functional theory. The simulation involves the implementation of computationally efficient energy barrier model that describes the configuration dependence of the hydrogen hopping. The predicted hydrogen diffusion coefficients in Ni and Ni 89.4Fe 10.6 are compared well with the available experimental data. In Ni–Al, the model predicts lower hydrogen diffusivity compared to that in Ni. Overall, diffusion prefactors and the effective activation energies of H in Ni–Fe and Ni–Al are concentration dependent of themore » alloying element. Furthermore, the changes in their values are the results of the short-range order (nearest-neighbor) effect on the interstitial diffusion of hydrogen in fcc Ni-based alloys.« less

Progress in the Modeling of NiAl-Based Alloys Using the BFS Method

NASA Technical Reports Server (NTRS)

Bozzolo, Guillermo; Noebe, Ronald D.; Ferrante, John; Garg, Anita

1997-01-01

The BFS method has been applied to the study of NiAl-based materials to assess the effect of alloying additions on structure. Ternary, quaternary and even pent-alloys based on Ni-rich NiAl with additions of Ti, Cr and Cu were studied. Two approaches were used, Monte Carlo simulations to determine ground state structures and analytical calculations of high symmetry configurations which give physical insight into preferred bonding. Site occupancy energetics for ternary and the more complicated case of quaternary additions were determined, and solubility limits and precipitate formation with corresponding information concerning structure and lattice parameter were also 'observed' computationally. The method was also applied to determine the composition of alloy surfaces and interfaces. Overall, the results demonstrate that the BFS method for alloys is a powerful tool for alloy design and with its simplicity and obvious advantages can be used to complement any experimental alloy design program.

Designing a parallel evolutionary algorithm for inferring gene networks on the cloud computing environment.

PubMed

Lee, Wei-Po; Hsiao, Yu-Ting; Hwang, Wei-Che

2014-01-16

To improve the tedious task of reconstructing gene networks through testing experimentally the possible interactions between genes, it becomes a trend to adopt the automated reverse engineering procedure instead. Some evolutionary algorithms have been suggested for deriving network parameters. However, to infer large networks by the evolutionary algorithm, it is necessary to address two important issues: premature convergence and high computational cost. To tackle the former problem and to enhance the performance of traditional evolutionary algorithms, it is advisable to use parallel model evolutionary algorithms. To overcome the latter and to speed up the computation, it is advocated to adopt the mechanism of cloud computing as a promising solution: most popular is the method of MapReduce programming model, a fault-tolerant framework to implement parallel algorithms for inferring large gene networks. This work presents a practical framework to infer large gene networks, by developing and parallelizing a hybrid GA-PSO optimization method. Our parallel method is extended to work with the Hadoop MapReduce programming model and is executed in different cloud computing environments. To evaluate the proposed approach, we use a well-known open-source software GeneNetWeaver to create several yeast S. cerevisiae sub-networks and use them to produce gene profiles. Experiments have been conducted and the results have been analyzed. They show that our parallel approach can be successfully used to infer networks with desired behaviors and the computation time can be largely reduced. Parallel population-based algorithms can effectively determine network parameters and they perform better than the widely-used sequential algorithms in gene network inference. These parallel algorithms can be distributed to the cloud computing environment to speed up the computation. By coupling the parallel model population-based optimization method and the parallel computational framework, high quality solutions can be obtained within relatively short time. This integrated approach is a promising way for inferring large networks.

Designing a parallel evolutionary algorithm for inferring gene networks on the cloud computing environment

PubMed Central

2014-01-01

Background To improve the tedious task of reconstructing gene networks through testing experimentally the possible interactions between genes, it becomes a trend to adopt the automated reverse engineering procedure instead. Some evolutionary algorithms have been suggested for deriving network parameters. However, to infer large networks by the evolutionary algorithm, it is necessary to address two important issues: premature convergence and high computational cost. To tackle the former problem and to enhance the performance of traditional evolutionary algorithms, it is advisable to use parallel model evolutionary algorithms. To overcome the latter and to speed up the computation, it is advocated to adopt the mechanism of cloud computing as a promising solution: most popular is the method of MapReduce programming model, a fault-tolerant framework to implement parallel algorithms for inferring large gene networks. Results This work presents a practical framework to infer large gene networks, by developing and parallelizing a hybrid GA-PSO optimization method. Our parallel method is extended to work with the Hadoop MapReduce programming model and is executed in different cloud computing environments. To evaluate the proposed approach, we use a well-known open-source software GeneNetWeaver to create several yeast S. cerevisiae sub-networks and use them to produce gene profiles. Experiments have been conducted and the results have been analyzed. They show that our parallel approach can be successfully used to infer networks with desired behaviors and the computation time can be largely reduced. Conclusions Parallel population-based algorithms can effectively determine network parameters and they perform better than the widely-used sequential algorithms in gene network inference. These parallel algorithms can be distributed to the cloud computing environment to speed up the computation. By coupling the parallel model population-based optimization method and the parallel computational framework, high quality solutions can be obtained within relatively short time. This integrated approach is a promising way for inferring large networks. PMID:24428926

Nanowire FET Based Neural Element for Robotic Tactile Sensing Skin

PubMed Central

Taube Navaraj, William; García Núñez, Carlos; Shakthivel, Dhayalan; Vinciguerra, Vincenzo; Labeau, Fabrice; Gregory, Duncan H.; Dahiya, Ravinder

2017-01-01

This paper presents novel Neural Nanowire Field Effect Transistors (υ-NWFETs) based hardware-implementable neural network (HNN) approach for tactile data processing in electronic skin (e-skin). The viability of Si nanowires (NWs) as the active material for υ-NWFETs in HNN is explored through modeling and demonstrated by fabricating the first device. Using υ-NWFETs to realize HNNs is an interesting approach as by printing NWs on large area flexible substrates it will be possible to develop a bendable tactile skin with distributed neural elements (for local data processing, as in biological skin) in the backplane. The modeling and simulation of υ-NWFET based devices show that the overlapping areas between individual gates and the floating gate determines the initial synaptic weights of the neural network - thus validating the working of υ-NWFETs as the building block for HNN. The simulation has been further extended to υ-NWFET based circuits and neuronal computation system and this has been validated by interfacing it with a transparent tactile skin prototype (comprising of 6 × 6 ITO based capacitive tactile sensors array) integrated on the palm of a 3D printed robotic hand. In this regard, a tactile data coding system is presented to detect touch gesture and the direction of touch. Following these simulation studies, a four-gated υ-NWFET is fabricated with Pt/Ti metal stack for gates, source and drain, Ni floating gate, and Al2O3 high-k dielectric layer. The current-voltage characteristics of fabricated υ-NWFET devices confirm the dependence of turn-off voltages on the (synaptic) weight of each gate. The presented υ-NWFET approach is promising for a neuro-robotic tactile sensory system with distributed computing as well as numerous futuristic applications such as prosthetics, and electroceuticals. PMID:28979183

A matrix of heterobimetallic complexes for interrogation of hydrogen evolution reaction electrocatalysts.

PubMed

Ghosh, Pokhraj; Ding, Shengda; Chupik, Rachel B; Quiroz, Manuel; Hsieh, Chung-Hung; Bhuvanesh, Nattami; Hall, Michael B; Darensbourg, Marcetta Y

2017-12-01

Experimental and computational studies address key questions in a structure-function analysis of bioinspired electrocatalysts for the HER. Combinations of NiN 2 S 2 or [(NO)Fe]N 2 S 2 as donors to (η 5 -C 5 H 5 )Fe(CO) + or [Fe(NO) 2 ] +/0 generate a series of four bimetallics, gradually "softened" by increasing nitrosylation, from 0 to 3, by the non-innocent NO ligands. The nitrosylated NiFe complexes are isolated and structurally characterized in two redox levels, demonstrating required features of electrocatalysis. Computational modeling of experimental structures and likely transient intermediates that connect the electrochemical events find roles for electron delocalization by NO, as well as Fe-S bond dissociation that produce a terminal thiolate as pendant base well positioned to facilitate proton uptake and transfer. Dihydrogen formation is via proton/hydride coupling by internal S-H + ··· - H-Fe units of the "harder" bimetallic arrangements with more localized electron density, while softer units convert H - ···H - via reductive elimination from two Fe-H deriving from the highly delocalized, doubly reduced [Fe 2 (NO) 3 ] - derivative. Computational studies also account for the inactivity of a Ni 2 Fe complex resulting from entanglement of added H + in a pinched -S δ - ···H + ··· δ - S- arrangement.

Editorial [Special issue on software defined networks and infrastructures, network function virtualisation, autonomous systems and network management

DOE PAGES

Biswas, Amitava; Liu, Chen; Monga, Inder; ...

2016-01-01

For last few years, there has been a tremendous growth in data traffic due to high adoption rate of mobile devices and cloud computing. Internet of things (IoT) will stimulate even further growth. This is increasing scale and complexity of telecom/internet service provider (SP) and enterprise data centre (DC) compute and network infrastructures. As a result, managing these large network-compute converged infrastructures is becoming complex and cumbersome. To cope up, network and DC operators are trying to automate network and system operations, administrations and management (OAM) functions. OAM includes all non-functional mechanisms which keep the network running.

A computer tool to support in design of industrial Ethernet.

PubMed

Lugli, Alexandre Baratella; Santos, Max Mauro Dias; Franco, Lucia Regina Horta Rodrigues

2009-04-01

This paper presents a computer tool to support in the project and development of an industrial Ethernet network, verifying the physical layer (cables-resistance and capacitance, scan time, network power supply-POE's concept "Power Over Ethernet" and wireless), and occupation rate (amount of information transmitted to the network versus the controller network scan time). These functions are accomplished without a single physical element installed in the network, using only simulation. The computer tool has a software that presents a detailed vision of the network to the user, besides showing some possible problems in the network, and having an extremely friendly environment.

Sharing Writing through Computer Networking.

ERIC Educational Resources Information Center

Fey, Marion H.

1997-01-01

Suggests computer networking can support the essential purposes of the collaborative-writing movement, offering opportunities for sharing writing. Notes that literacy teachers are exploring the connectivity of computer networking through numerous designs that use either real-time or asynchronous communication. Discusses new roles for students and…

Organising a University Computer System: Analytical Notes.

ERIC Educational Resources Information Center

Jacquot, J. P.; Finance, J. P.

1990-01-01

Thirteen trends in university computer system development are identified, system user requirements are analyzed, critical system qualities are outlined, and three options for organizing a computer system are presented. The three systems include a centralized network, local network, and federation of local networks. (MSE)

Classroom Computer Network.

ERIC Educational Resources Information Center

Lent, John

1984-01-01

This article describes a computer network system that connects several microcomputers to a single disk drive and one copy of software. Many schools are switching to networks as a cheaper and more efficient means of computer instruction. Teachers may be faced with copywriting problems when reproducing programs. (DF)

Capability of the People’s Republic of China to Conduct Cyber Warfare and Computer Network Exploitation

DTIC Science & Technology

2009-10-09

Capability of the People’s Republic of China to Conduct Cyber Warfare and Computer Network Exploitation Prepared for The US-China Economic and...the People?s Republic of China to Conduct Cyber Warfare and Computer Network Exploitation 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT...Capability of the People’s Republic of China to Conduct Cyber Warfare and Computer Network Exploitation 2 US-China Economic and Security Review

A method of non-contact reading code based on computer vision

NASA Astrophysics Data System (ADS)

Zhang, Chunsen; Zong, Xiaoyu; Guo, Bingxuan

2018-03-01

With the purpose of guarantee the computer information exchange security between internal and external network (trusted network and un-trusted network), A non-contact Reading code method based on machine vision has been proposed. Which is different from the existing network physical isolation method. By using the computer monitors, camera and other equipment. Deal with the information which will be on exchanged, Include image coding ,Generate the standard image , Display and get the actual image , Calculate homography matrix, Image distort correction and decoding in calibration, To achieve the computer information security, Non-contact, One-way transmission between the internal and external network , The effectiveness of the proposed method is verified by experiments on real computer text data, The speed of data transfer can be achieved 24kb/s. The experiment shows that this algorithm has the characteristics of high security, fast velocity and less loss of information. Which can meet the daily needs of the confidentiality department to update the data effectively and reliably, Solved the difficulty of computer information exchange between Secret network and non-secret network, With distinctive originality, practicability, and practical research value.

Closeness Possible through Computer Networking.

ERIC Educational Resources Information Center

Dodd, Julie E.

1989-01-01

Points out the benefits of computer networking for scholastic journalism. Discusses three systems currently offering networking possibilities for publications: the Student Press Information Network; the Youth Communication Service; and the Dow Jones Newspaper Fund's electronic mail system. (MS)

Synthesis of three-dimensional mesoporous Cu-Al layered double hydroxide/g-C3N4 nanocomposites on Ni-foam for enhanced supercapacitors with excellent long-term cycling stability.

PubMed

Adhikari, Surya Prasad; Awasthi, Ganesh Prasad; Kim, Kyung-Suk; Park, Chan Hee; Kim, Cheol Sang

2018-03-26

In this study, a novel composite of Cu-Al layered double hydroxide (LDH) nanosheets and g-C3N4-covered Ni-foam was fabricated via a simple and facile two-step process. First, g-C3N4 sheets were deposited on Ni-foam by via electrodeposition method on a three-electrode system (Ni-foam@g-C3N4) and then, Cu-Al LDH nanosheets were grown on the Ni-foam via in situ redox reaction using a hydrothermal process (Ni-foam@Cu-Al LDH/g-C3N4). The FE-SEM image confirmed that the Cu-Al LDH nanosheets arose vertically and were anchored on the surface of electrodeposited g-C3N4 sheets, thus generating unique 3D porous interconnected networks. The electrochemical capacitive performances of the as-prepared samples were evaluated by cyclic volatammetry (CV), galvanostatic charge/discharge tests, and electrochemical impedance spectra (EIS) Nyquist plots. The specific capacitances of the Ni-foam@Cu-Al LDH/g-C3N4 nanocomposite measured from the CV curve (770.98 F g-1 at 50 mV s-1) and the galvanostatic charge/discharge curve (831.871 at 0.4 A g-1) were significantly higher than the others. Moreover, the Ni-foam@Cu-Al LDH/g-C3N4 nanocomposite revealed a remarkable high-current capacitive behavior and the capacitance retention could be maintained at 92.71% even after 5000 cycles of CV. Thus, the obtained results demonstrated that the as-prepared nanocomposite has great potential to be used as a novel supercapacitor electrode.

Capture of Hydrogen Using ZrNi

NASA Technical Reports Server (NTRS)

Patton, Lisa; Wales, Joshua; Lynch, David; Parrish, Clyde

2005-01-01

Water, as ice, is thought to reside in craters at the lunar poles along with CH4 and H2 . A proposed robotic mission for 2012 will utilize metal/metal hydrides for H2 recovery. Specifications are 99% capture of H2 initially at 5 bar and 100C (or greater), and degassing completely at 300C. Of 47-systems examined using the van't Hoff equation, 4 systems, Mg/MgH2, Mg2Ni/Mg2NiH4, ZrNi/ZrNiH2.8, and Pd/PdH0.77, were considered likely candidates for further examination. It is essential, when selecting a system, to also examine questions regarding activation, kinetics, cyclic stability, and gas impurity effects. After considering those issues, ZrN1 was selected as the most promising candidate, as it is easily activated and rapidly forms ZrNiH 2.8 . In addition, it resists oxide poisoning by CO2, and H2O, while some oxidation by O2 is recommended for improved activation . The presence of hydrogen in the as received Zr-Ni alloy from Alfa Aesar posed additional technical problems. X-ray diffraction of the Zr-Ni powder (-325 mesh), with a Zr:Ni wt% ratio of 70:30, was found to consist of ZrH2, ZrNiH2.8, and ZrNi. ZrH2 in the alloy presented the risk that after degassing that both Zr and ZrNi would be present, and thus lead to erroneous results regarding the reactivity of ZrNi with H2 . Fortunately, ZrH2 is a highly stable hydride that does not degas H2 to any significant extent at temperatures below 300C. Based on equilibrium calculations for the decomposition of ZrH2, only 1 millionth of the hydride decomposed at 300C under a N2 atmosphere flowing at 25 ccm for 64 hours, the longest time for pretreatment employed in the investigation. It was possible, from the X-ray results and knowledge of the Zr:Ni ratio, to compute the composition of a pretreated specimen as being 76 wt% ZrNi and the balance ZrH2.

Email networks and the spread of computer viruses

NASA Astrophysics Data System (ADS)

Newman, M. E.; Forrest, Stephanie; Balthrop, Justin

2002-09-01

Many computer viruses spread via electronic mail, making use of computer users' email address books as a source for email addresses of new victims. These address books form a directed social network of connections between individuals over which the virus spreads. Here we investigate empirically the structure of this network using data drawn from a large computer installation, and discuss the implications of this structure for the understanding and prevention of computer virus epidemics.

Characterizing Crowd Participation and Productivity of Foldit Through Web Scraping

DTIC Science & Technology

2016-03-01

Berkeley Open Infrastructure for Network Computing CDF Cumulative Distribution Function CPU Central Processing Unit CSSG Crowdsourced Serious Game...computers at once can create a similar capacity. According to Anderson [6], principal investigator for the Berkeley Open Infrastructure for Network...extraterrestrial life. From this project, a software-based distributed computing platform called the Berkeley Open Infrastructure for Network Computing

Solving Constraint Satisfaction Problems with Networks of Spiking Neurons

PubMed Central

Jonke, Zeno; Habenschuss, Stefan; Maass, Wolfgang

2016-01-01

Network of neurons in the brain apply—unlike processors in our current generation of computer hardware—an event-based processing strategy, where short pulses (spikes) are emitted sparsely by neurons to signal the occurrence of an event at a particular point in time. Such spike-based computations promise to be substantially more power-efficient than traditional clocked processing schemes. However, it turns out to be surprisingly difficult to design networks of spiking neurons that can solve difficult computational problems on the level of single spikes, rather than rates of spikes. We present here a new method for designing networks of spiking neurons via an energy function. Furthermore, we show how the energy function of a network of stochastically firing neurons can be shaped in a transparent manner by composing the networks of simple stereotypical network motifs. We show that this design approach enables networks of spiking neurons to produce approximate solutions to difficult (NP-hard) constraint satisfaction problems from the domains of planning/optimization and verification/logical inference. The resulting networks employ noise as a computational resource. Nevertheless, the timing of spikes plays an essential role in their computations. Furthermore, networks of spiking neurons carry out for the Traveling Salesman Problem a more efficient stochastic search for good solutions compared with stochastic artificial neural networks (Boltzmann machines) and Gibbs sampling. PMID:27065785

Application of Recurrent Neural Networks on El Nino Impact on California Climate

NASA Astrophysics Data System (ADS)

Le, J.; El-Askary, H. M.; Allai, M.

2017-12-01

Following our successful paper on the application for the El Nino season of 2015-2016 over Southern California, we use recurrent neural networks (RNNs) to investigate the complex interactions between the long-term trend in dryness and a projected, short but intense, period of wetness due to the 2015-2016 El Niño. Although it was forecasted that this El Niño season would bring significant rainfall to the region, our long-term projections of the Palmer Z Index (PZI) showed a continuing drought trend. We achieved a statistically significant correlation of 0.610 between forecasted and observed PZI on the validation set for a lead time of 1 month. This gives strong confidence to the forecasted precipitation indicator. These predictions were bourne out in the resulting data. This paper details the expansion of our system to the climate of the entire California climate as a whole, dealing with inter-relationships and spatial variations within the state.

Formation of Fourier phase shifts in the solar Ni I 6768 A line

NASA Technical Reports Server (NTRS)

Jones, Harrison P.

1989-01-01

A formalism is developed to understand better how Doppler shifts of spectrum lines as inferred from phase shifts in the Fourier transforms of line profiles are related to the underlying velocity structures which they are intended to measure. With a standard model atmosphere and a simplified, quasi-LTE treatment of line formation, the formalism is applied to the Ni I 6768 A line, which has been selected for use with a network of imaging interferometers under development by the Global Oscillations Network Group for research in helioseismology. Fourier phase shifts are found to be a remarkably linear measure of velocity even in the presence of gradients and unresolved lateral variations in the assumed velocity field. An assumed outward increase in amplitude of a model oscillatory velocity is noticeably reflected in the center-to-limb behavior of the simulated velocity measure, and a sample model of solar granulation is found to have a strong influence on the formation of the Fourier phase.

Experimental and Theoretical Investigations on Viscosity of Fe-Ni-C Liquids at High Pressures

NASA Astrophysics Data System (ADS)

Chen, B.; Lai, X.; Wang, J.; Zhu, F.; Liu, J.; Kono, Y.

2016-12-01

Understanding and modeling of Earth's core processes such as geodynamo and heat flow via convection in liquid outer cores hinges on the viscosity of candidate liquid iron alloys under core conditions. Viscosity estimates from various methods of the metallic liquid of the outer core, however, span up to 12 orders of magnitude. Due to experimental challenges, viscosity measurements of iron liquids alloyed with lighter elements are scarce and conducted at conditions far below those expected for the outer core. In this study, we adopt a synergistic approach by integrating experiments at experimentally-achievable conditions with computations up to core conditions. We performed viscosity measurements based on the modified Stokes' floating sphere viscometry method for the Fe-Ni-C liquids at high pressures in a Paris-Edinburgh press at Sector 16 of the Advanced Photon Source, Argonne National Laboratory. Our results show that the addition of 3-5 wt.% carbon to iron-nickel liquids has negligible effect on its viscosity at pressures lower than 5 GPa. The viscosity of the Fe-Ni-C liquids, however, becomes notably higher and increases by a factor of 3 at 5-8 GPa. Similarly, our first-principles molecular dynamics calculations up to Earth's core pressures show a viscosity change in Fe-Ni-C liquids at 5 GPa. The significant change in the viscosity is likely due to a liquid structural transition of the Fe-Ni-C liquids as revealed by our X-ray diffraction measurements and first-principles molecular dynamics calculations. The observed correlation between structure and physical properties of liquids permit stringent benchmark test of the computational liquid models and contribute to a more comprehensive understanding of liquid properties under high pressures. The interplay between experiments and first-principles based modeling is shown to be a practical and effective methodology for studying liquid properties under outer core conditions that are difficult to reach with the current static high-pressure capabilities. The new viscosity data from experiments and computations would provide new insights into the internal dynamics of the outer core.

[Application of local Moran's I and GIS to identify hotspots of Ni, Cr of vegetable soils in high-incidence area of liver cancer from the Pearl River Delta, South China].

PubMed

Li, Yong; Zhou, Yong-Zhang; Zhang, Cheng-Bo; Dou, Lei; Du, Hai-Yan; Lin, Xiao-Ming; Fan, Rui; Du, Min; He, Xiang

2010-06-01

The index of local Moran's I is a useful tool for identifying hotspots of soil Ni and Cr, and for classifying them into spatial clusters and spatial outliers. To identify hotspots of vegetable soils Ni and Cr in high-incidence area of liver cancer, Shunde area of Foshan City, Pearl River Delta Economic Zone, 208 topsoil samples were collected from vegetable fields to measure the contents of nickel (Ni) and chromium (Cr). The results showed that the mean concentrations of two heavy metals Ni, Cr were 33.21 mg/kg, 80.84 mg/kg, respectively, Which were 130%, 60% higher than their soil background values of Guangdong Province, respectively. Generally, Ni is partly accumulated in soil but the accumulation of Cr is not obvious at all. The local Moran's I of Ni and Cr was calculated using 3 000, 6 000, 9 000 m as distance bands, respectively. The hotspots of Ni and Cr elements in soils were identified by local Moran's I which computed based on 6 000 m; "individual hotspots" are in the north which were affected by anthropogenic factors; "regional hotspots" are in the south which were controlled by parent materials. Moreover, the distributions of "regional hotspots" of Ni, Cr are the same as that of the highest mortality rate of liver cancer, this consistence could come up with a research direction that could reveal environmental etiologic factors of liver cancer.

Microstructure and Oxidation of a MAX Phase/Superalloy Hybrid Interface

NASA Technical Reports Server (NTRS)

Smialek, James L.; Garg, Anita

2014-01-01

Corrosion resistant, strain tolerant MAX phase coatings are of interest for turbine applications. Thin Cr2AlC MAX phase wafers were vacuum diffusion bonded to an advanced turbine disk alloy, LSHR, at 1100 C. The interface, examined by optical and scanning electron microscopy, revealed a primary diffusion zone consisting of 10 micrometers of beta-Ni(Co)Al, decorated with various NiCoCrAl, MC and M3B2 precipitates. On the Cr2AlC side, an additional 40 micrometers Al-depletion zone of Cr7C3 formed in an interconnected network with the beta-Ni(Co)Al. Oxidation of an exposed edge at 800 C for 100 h produced a fine-grained lenticular alumina scale over Cr2AlC and beta-Ni(Co)Al, with coarser chromia granules over the Cr7C3 regions. Subsequent growth of the diffusion layers was only 5 micrometers in total. A residual stress of 500 MPa was estimated for the MAX phase layer, but no interfacial damage was observed. Subsequent tests for 1000 h reveal similar results.

A Network Primer: Full-Fledged Educational Networks.

ERIC Educational Resources Information Center

Lehrer, Ariella

1988-01-01

Discusses some of the factors included in choosing appropriate computer networks for the classroom. Describes such networks as those produced by Apple Computer, Corvus Systems, Velan, Berkeley Softworks, Tandy, LAN-TECH, Unisys, and International Business Machines (IBM). (TW)

Biological modelling of a computational spiking neural network with neuronal avalanches.

PubMed

Li, Xiumin; Chen, Qing; Xue, Fangzheng

2017-06-28

In recent years, an increasing number of studies have demonstrated that networks in the brain can self-organize into a critical state where dynamics exhibit a mixture of ordered and disordered patterns. This critical branching phenomenon is termed neuronal avalanches. It has been hypothesized that the homeostatic level balanced between stability and plasticity of this critical state may be the optimal state for performing diverse neural computational tasks. However, the critical region for high performance is narrow and sensitive for spiking neural networks (SNNs). In this paper, we investigated the role of the critical state in neural computations based on liquid-state machines, a biologically plausible computational neural network model for real-time computing. The computational performance of an SNN when operating at the critical state and, in particular, with spike-timing-dependent plasticity for updating synaptic weights is investigated. The network is found to show the best computational performance when it is subjected to critical dynamic states. Moreover, the active-neuron-dominant structure refined from synaptic learning can remarkably enhance the robustness of the critical state and further improve computational accuracy. These results may have important implications in the modelling of spiking neural networks with optimal computational performance.This article is part of the themed issue 'Mathematical methods in medicine: neuroscience, cardiology and pathology'. © 2017 The Author(s).

Biological modelling of a computational spiking neural network with neuronal avalanches

NASA Astrophysics Data System (ADS)

Li, Xiumin; Chen, Qing; Xue, Fangzheng

2017-05-01

In recent years, an increasing number of studies have demonstrated that networks in the brain can self-organize into a critical state where dynamics exhibit a mixture of ordered and disordered patterns. This critical branching phenomenon is termed neuronal avalanches. It has been hypothesized that the homeostatic level balanced between stability and plasticity of this critical state may be the optimal state for performing diverse neural computational tasks. However, the critical region for high performance is narrow and sensitive for spiking neural networks (SNNs). In this paper, we investigated the role of the critical state in neural computations based on liquid-state machines, a biologically plausible computational neural network model for real-time computing. The computational performance of an SNN when operating at the critical state and, in particular, with spike-timing-dependent plasticity for updating synaptic weights is investigated. The network is found to show the best computational performance when it is subjected to critical dynamic states. Moreover, the active-neuron-dominant structure refined from synaptic learning can remarkably enhance the robustness of the critical state and further improve computational accuracy. These results may have important implications in the modelling of spiking neural networks with optimal computational performance. This article is part of the themed issue `Mathematical methods in medicine: neuroscience, cardiology and pathology'.

Active Computer Network Defense: An Assessment

DTIC Science & Technology

2001-04-01

sufficient base of knowledge in information technology can be assumed to be working on some form of computer network warfare, even if only defensive in...the Defense Information Infrastructure (DII) to attack. Transmission Control Protocol/ Internet Protocol (TCP/IP) networks are inherently resistant to...aims to create this part of information superiority, and computer network defense is one of its fundamental components. Most of these efforts center

Embracing Statistical Challenges in the Information Technology Age

DTIC Science & Technology

2006-01-01

computation and feature selection. Moreover, two research projects on network tomography and arctic cloud detection are used throughout the paper to bring...prominent Network Tomography problem, origin- destination (OD) traffic estimation. It demonstrates well how the two modes of data collection interact...software debugging (Biblit et al, 2005 [2]), and network tomography for computer network management. Computer sys- tem problems exist long before the IT

Artificial Neural Network Metamodels of Stochastic Computer Simulations

DTIC Science & Technology

1994-08-10

SUBTITLE r 5. FUNDING NUMBERS Artificial Neural Network Metamodels of Stochastic I () Computer Simulations 6. AUTHOR(S) AD- A285 951 Robert Allen...8217!298*1C2 ARTIFICIAL NEURAL NETWORK METAMODELS OF STOCHASTIC COMPUTER SIMULATIONS by Robert Allen Kilmer B.S. in Education Mathematics, Indiana...dedicate this document to the memory of my father, William Ralph Kilmer. mi ABSTRACT Signature ARTIFICIAL NEURAL NETWORK METAMODELS OF STOCHASTIC

DISCRETE EVENT SIMULATION OF OPTICAL SWITCH MATRIX PERFORMANCE IN COMPUTER NETWORKS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Imam, Neena; Poole, Stephen W

2013-01-01

In this paper, we present application of a Discrete Event Simulator (DES) for performance modeling of optical switching devices in computer networks. Network simulators are valuable tools in situations where one cannot investigate the system directly. This situation may arise if the system under study does not exist yet or the cost of studying the system directly is prohibitive. Most available network simulators are based on the paradigm of discrete-event-based simulation. As computer networks become increasingly larger and more complex, sophisticated DES tool chains have become available for both commercial and academic research. Some well-known simulators are NS2, NS3, OPNET,more » and OMNEST. For this research, we have applied OMNEST for the purpose of simulating multi-wavelength performance of optical switch matrices in computer interconnection networks. Our results suggest that the application of DES to computer interconnection networks provides valuable insight in device performance and aids in topology and system optimization.« less

Thermodynamic characterization of networks using graph polynomials

NASA Astrophysics Data System (ADS)

Ye, Cheng; Comin, César H.; Peron, Thomas K. DM.; Silva, Filipi N.; Rodrigues, Francisco A.; Costa, Luciano da F.; Torsello, Andrea; Hancock, Edwin R.

2015-09-01

In this paper, we present a method for characterizing the evolution of time-varying complex networks by adopting a thermodynamic representation of network structure computed from a polynomial (or algebraic) characterization of graph structure. Commencing from a representation of graph structure based on a characteristic polynomial computed from the normalized Laplacian matrix, we show how the polynomial is linked to the Boltzmann partition function of a network. This allows us to compute a number of thermodynamic quantities for the network, including the average energy and entropy. Assuming that the system does not change volume, we can also compute the temperature, defined as the rate of change of entropy with energy. All three thermodynamic variables can be approximated using low-order Taylor series that can be computed using the traces of powers of the Laplacian matrix, avoiding explicit computation of the normalized Laplacian spectrum. These polynomial approximations allow a smoothed representation of the evolution of networks to be constructed in the thermodynamic space spanned by entropy, energy, and temperature. We show how these thermodynamic variables can be computed in terms of simple network characteristics, e.g., the total number of nodes and node degree statistics for nodes connected by edges. We apply the resulting thermodynamic characterization to real-world time-varying networks representing complex systems in the financial and biological domains. The study demonstrates that the method provides an efficient tool for detecting abrupt changes and characterizing different stages in network evolution.

Combined Spectroscopic and Electrochemical Detection of a NiI•••H–N Bonding Interaction with Relevance to Electrocatalytic H2 Production

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kochem, Amelie; O'Hagan, Molly J.; Wiedner, Eric S.

2015-07-13

The [Ni(PR2NR’2)2]2+ family of complexes are exceptionally active catalysts for proton reduction to H2. In this manuscript, we explore the first protonation step of the proposed catalytic cycle by using a catalytically inactive NiI complex possessing a sterically demanding variation of the ligand. Due to the paramagnetic nature of the NiI oxidation state, the protonated NiI intermediate has been characterized through a combination of cyclic voltammetry, ENDOR, and HYSCORE spectroscopy. Both the electrochemical and spectroscopic studies indicate that the NiI complex is protonated at a pendant amine that is endo to Ni, which suggests the presence of an intramolecular NiI•••HNmore » bonding interaction. Using density functional theory, the proton was found to hydrogen bond to three doubly-occupied, localized molecular orbitals: the 3dxz, 3dz2, and 3dyz orbitals of nickel. These studies provide the first direct experimental evidence for this critical catalytic intermediate, and implications for catalytic H2 production are discussed. Research was supported by the Max Planck Society (EPR, ENDOR, and HYSCORE spectroscopy, computational studies), and as part of the Center for Molecular Electrocatalysis, an Energy Frontier Research Center funded by the US Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences (electrochemistry, NMR spectroscopy). Pacific Northwest National Laboratory is operated by Battelle for DOE.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bhoomeeswaran, H.; Sabareesan, P., E-mail: sendtosabari@gmail.com

The article mainly focuses on the enrichment of the output power obtained from Spin torque nano-oscillator by introducing the heterogeneous structure in multilayer nanopillar device. Here we devised two homogeneous and two heterogeneous devices having NiFe and Co materials. The dynamics of the devices are governed by a famous Landu- Lifshitz -Gilbert-Solencskwei (LLGS) equation which can be solved numerically using embedded RK-4 procedure. The current density and the external magnetic field for four devices are taken as 5×l0{sup 11}A/m{sup 2} and 6×l0{sup −3} A/m respectively. The applied dc current is converted into spin polarized dc current while it passes throughmore » pinned layer. The generated spin polarized dc currents produces spin transfer torque with the free layer magnetization via spacer. Thus the magnetization of the free layer gets a sustained oscillation. The results obtained from the heterogeneous STNOs are really fascinating. The frequency of the NiFe/ Cu/NiFe and Co/Cu/NiFe devices have the same frequency but there is a tremendous change in the output power which is exactly twice that the NiFe/Cu/NiFe device. The similar behaviour is also obtained from Co/Cu/Co and NiFe/Cu/Co devices. The line width and the Q-factor of the output microwave signal are also computed. Among the four devices, the NiFe/Cu/Co heterogeneous device has low linewidth (408 MHz) and high Q-factor (4.77).« less

Computational study of hydrocarbon adsorption in metal-organic framework Ni2(dhtp).

PubMed

Sun, Xiuquan; Wick, Collin D; Thallapally, Praveen K; McGrail, B Peter; Dang, Liem X

2011-03-31

Enhancing the efficiency of the Rankine cycle, which is utilized for multiple renewable energy sources, requires the use of a working fluid with a high latent heat of vaporization. To further enhance its latent heat, a working fluid can be placed in a metal organic heat carrier (MOHC) with a high heat of adsorption. One such material is Ni\\DOBDC, in which linear alkanes have a higher heat of adsorption than cyclic alkanes. We carried out molecular dynamics simulations to investigate the structural, diffusive, and adsorption properties of n-hexane and cyclohexane in Ni\\DOBDC. The strong binding for both n-hexane and cyclohexane with Ni\\DOBDC is attributed to the increase of the heat of adsorption observed in experiments. Our structural results indicate the organic linkers in Ni\\DOBDC are the primary binding sites for both n-hexane and cyclohexane molecules. However, at all temperatures and loadings examined in present work, n-hexane clearly showed stronger binding with Ni\\DOBDC than cyclohexane. This was found to be the result of the ability of n-hexane to reconfigure its structure to a greater degree than cyclohexane to gain more contacts between adsorbates and adsorbents. The geometry and flexibility of guest molecules were also related to their diffusivity in Ni\\DOBDC, with higher diffusion for flexible molecules. Because of the large pore sizes in Ni\\DOBDC, energetic effects were the dominant force for alkane adsorption and selectivity.

Ni-Nanocluster Modified Black TiO2 with Dual Active Sites for Selective Photocatalytic CO2 Reduction.

PubMed

Billo, Tadesse; Fu, Fang-Yu; Raghunath, Putikam; Shown, Indrajit; Chen, Wei-Fu; Lien, Hsiang-Ting; Shen, Tzu-Hsien; Lee, Jyh-Fu; Chan, Ting-Shan; Huang, Kuo-You; Wu, Chih-I; Lin, M C; Hwang, Jih-Shang; Lee, Chih-Hao; Chen, Li-Chyong; Chen, Kuei-Hsien

2018-01-01

One of the key challenges in artificial photosynthesis is to design a photocatalyst that can bind and activate the CO 2 molecule with the smallest possible activation energy and produce selective hydrocarbon products. In this contribution, a combined experimental and computational study on Ni-nanocluster loaded black TiO 2 (Ni/TiO 2[Vo] ) with built-in dual active sites for selective photocatalytic CO 2 conversion is reported. The findings reveal that the synergistic effects of deliberately induced Ni nanoclusters and oxygen vacancies provide (1) energetically stable CO 2 binding sites with the lowest activation energy (0.08 eV), (2) highly reactive sites, (3) a fast electron transfer pathway, and (4) enhanced light harvesting by lowering the bandgap. The Ni/TiO 2[Vo] photocatalyst has demonstrated highly selective and enhanced photocatalytic activity of more than 18 times higher solar fuel production than the commercial TiO 2 (P-25). An insight into the mechanisms of interfacial charge transfer and product formation is explored. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Analysis of stationary availability factor of two-level backbone computer networks with arbitrary topology

NASA Astrophysics Data System (ADS)

Rahman, P. A.

2018-05-01

This scientific paper deals with the two-level backbone computer networks with arbitrary topology. A specialized method, offered by the author for calculation of the stationary availability factor of the two-level backbone computer networks, based on the Markov reliability models for the set of the independent repairable elements with the given failure and repair rates and the methods of the discrete mathematics, is also discussed. A specialized algorithm, offered by the author for analysis of the network connectivity, taking into account different kinds of the network equipment failures, is also observed. Finally, this paper presents an example of calculation of the stationary availability factor for the backbone computer network with the given topology.

High performance network and channel-based storage

NASA Technical Reports Server (NTRS)

Katz, Randy H.

1991-01-01

In the traditional mainframe-centered view of a computer system, storage devices are coupled to the system through complex hardware subsystems called input/output (I/O) channels. With the dramatic shift towards workstation-based computing, and its associated client/server model of computation, storage facilities are now found attached to file servers and distributed throughout the network. We discuss the underlying technology trends that are leading to high performance network-based storage, namely advances in networks, storage devices, and I/O controller and server architectures. We review several commercial systems and research prototypes that are leading to a new approach to high performance computing based on network-attached storage.

Currents of Change

NASA Astrophysics Data System (ADS)

Glantz, Michael H.

2000-12-01

Headlines around the world about severe droughts, hurricanes, and floods caused by El Niño and La Niña appear every few years. El Niño is the second most important climate process after the changing seasons; its effects are widely known, but the equally serious impact of La Niña is only now beginning to be appreciated. Fully revised, Currents of Change clearly explains what El Niño and La Niña are and how they can be forecast. Examining for the first time the major El Niño of 1997-1998, Michael Glantz explains what we can learn from past events, how we can better manage climate-sensitive activities, and how to anticipate what future storms and droughts may occur. A century ago, it was of interest only to Peruvian fishermen and farmers. Today, scientists armed with tremendous computer models and satellites realize that El Niño and La Niña affect climatic conditions in seemingly remote parts of the world and are better able to predict which regions will be affected. Including the latest information about El Niño and La Niña, this new edition of Currents of Change will be useful to scientists, policymakers, economists, and interested readers alike. Michael Glantz is a Senior Scientist with the US National Center for Atmospheric Research (NCAR) in the Environmental and Societal Impacts Group, a program of NCAR. He is the coordinator of a 16-country El Niño impacts and response strategies study for the United Nations. Glantz is a member of numerous national and international committees and advisory bodies and is a recipient of the 1987 World Hunger Media Award, of UNEP's Global 500 Award, and the 1991 Mitchell Prize for Sustainable Development. He is the author of Climate Variability, Climate Change, and Fisheries (Cambridge, 1992) and Drought Follows the Plow (Cambridge, 1994). He lives in Boulder, Colorado.

Gamow-Teller strength and lepton captures rates on 66-71Ni in stellar matter

NASA Astrophysics Data System (ADS)

Nabi, Jameel-Un; Majid, Muhammad

Charge-changing transitions play a significant role in stellar weak-decay processes. The fate of the massive stars is decided by these weak-decay rates including lepton (positron and electron) captures rates, which play a consequential role in the dynamics of core collapse. As per previous simulation results, weak interaction rates on nickel (Ni) isotopes have significant influence on the stellar core vis-à-vis controlling the lepton content of stellar matter throughout the silicon shell burning phases of high mass stars up to the presupernova stages. In this paper, we perform a microscopic calculation of Gamow-Teller (GT) charge-changing transitions, in the β-decay and electron capture (EC) directions, for neutron-rich Ni isotopes (66-71Ni). We further compute the associated weak-decay rates for these selected Ni isotopes in stellar environment. The computations are accomplished by employing the deformed proton-neutron quasiparticle random phase approximation (pn-QRPA) model. A recent study showed that the deformed pn-QRPA theory is well suited for the estimation of GT transitions. The astral weak-decay rates are determined over densities in the range of 10-1011g/cm3 and temperatures in the range of 0.01 × 109-30 × 109K. The calculated lepton capture rates are compared with the previous calculation of Pruet and Fuller (PF). The overall comparison demonstrates that, at low stellar densities and high temperatures, our EC rates are bigger by as much as two orders of magnitude. Our results show that, at higher temperatures, the lepton capture rates are the dominant mode for the stellar weak rates and the corresponding lepton emission rates may be neglected.

Development of two-step process for enhanced biorecovery of Cu-Zn-Ni from computer printed circuit boards.

PubMed

Shah, Monal B; Tipre, Devayani R; Purohit, Mamta S; Dave, Shailesh R

2015-08-01

Metal pollution due to the huge electronic waste (E-waste) accumulation is widespread across the globe. Extraction of copper, zinc and nickel from computer printed circuit boards (c-PCB) with a two-step bleaching process using ferric sulphate generated by Leptospirillum ferriphilum dominated consortium and the factors influencing the process were investigated in the present study. The studied factors with 10 g/L pulp density showed that pH 2.0 was optimum which resulted in 87.50-97.80% Cu-Zn-Ni extraction. Pre-treatment of PCB powder with acidified distilled water and NaCl solution showed 3.80-7.98% increase in metal extraction corresponding to 94.08% Cu, 99.80% Zn and 97.99% Ni extraction. Particle size of 75 μm for Cu and Zn while 1680 μm for Ni showed 2-folds increase in metal extraction, giving 97.35-99.80% Cu-Zn-Ni extraction in 2-6 days of reaction time. Whereas; 2.76-3.12 folds increase in Cu and Zn extraction was observed with the addition of 0.1% chelating agents. When the studies were carried out with high pulp density, ferric iron concentration of 16.57 g/L was found to be optimum for metal extraction from 75 g/L c-PCB and c-PCB addition in multiple installments resulted in 8.81-26.35% increase in metal extraction compared to single addition. The studied factors can be implemented for the scale-up aimed at faster recovery of multimetals from E-waste and thereby providing a secondary source of metal in an eco-friendly manner. Copyright © 2014 The Society for Biotechnology, Japan. Published by Elsevier B.V. All rights reserved.

Telecommunication Networks. Tech Use Guide: Using Computer Technology.

ERIC Educational Resources Information Center

Council for Exceptional Children, Reston, VA. Center for Special Education Technology.

One of nine brief guides for special educators on using computer technology, this guide focuses on utilizing the telecommunications capabilities of computers. Network capabilities including electronic mail, bulletin boards, and access to distant databases are briefly explained. Networks useful to the educator, general commercial systems, and local…

Stacked charge stripes in the quasi-2D trilayer nickelate La 4 Ni 3 O 8

DOE PAGES

Zhang, Junjie; Chen, Yu-Sheng; Phelan, D.; ...

2016-07-26

The quasi-2D nickelate La 4Ni 3O 8 (La-438), consisting of trilayer networks of square planar Ni ions, is a member of the so-called T' family, which is derived from the Ruddlesden-Popper (R-P) parent compound La 4Ni 3O 10-x by removing two oxygen atoms and rearranging the rock salt layers to fluorite-type layers. Although previous studies on polycrystalline samples have identified a 105-K phase transition with a pronounced electronic and magnetic response but weak lattice character, no consensus on the origin of this transition has been reached. We show using synchrotron X-ray diffraction on high-pO(2) floating zone-grown single crystals that thismore » transition is associated with a real space ordering of charge into a quasi-2D charge stripe ground state. We found that the charge stripe superlattice propagation vector, q = (2/3, 0, 1), corresponds with that those in the related 1/3-hole doped single- layer R-P nickelate, La 5/3Sr 1/3NiO 4 (LSNO-1/3; Ni 2.33+), with orientation at 45 degrees to the Ni-O bonds. Furthermore, the charge stripes in La-438 are weakly correlated along c to form a staggered ABAB stacking that reduces the Coulomb repulsion among the stripes. Surprisingly, however, we find that the charge stripes within each trilayer of La-438 are stacked in phase from one layer to the next, at odds with any simple Coulomb repulsion argument.« less

Stacked charge stripes in the quasi-2D trilayer nickelate La 4 Ni 3 O 8

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Junjie; Chen, Yu-Sheng; Phelan, D.

The quasi-2D nickelate La 4Ni 3O 8 (La-438), consisting of trilayer networks of square planar Ni ions, is a member of the so-called T' family, which is derived from the Ruddlesden-Popper (R-P) parent compound La 4Ni 3O 10-x by removing two oxygen atoms and rearranging the rock salt layers to fluorite-type layers. Although previous studies on polycrystalline samples have identified a 105-K phase transition with a pronounced electronic and magnetic response but weak lattice character, no consensus on the origin of this transition has been reached. We show using synchrotron X-ray diffraction on high-pO(2) floating zone-grown single crystals that thismore » transition is associated with a real space ordering of charge into a quasi-2D charge stripe ground state. We found that the charge stripe superlattice propagation vector, q = (2/3, 0, 1), corresponds with that those in the related 1/3-hole doped single- layer R-P nickelate, La 5/3Sr 1/3NiO 4 (LSNO-1/3; Ni 2.33+), with orientation at 45 degrees to the Ni-O bonds. Furthermore, the charge stripes in La-438 are weakly correlated along c to form a staggered ABAB stacking that reduces the Coulomb repulsion among the stripes. Surprisingly, however, we find that the charge stripes within each trilayer of La-438 are stacked in phase from one layer to the next, at odds with any simple Coulomb repulsion argument.« less

Network and computing infrastructure for scientific applications in Georgia

NASA Astrophysics Data System (ADS)

Kvatadze, R.; Modebadze, Z.

2016-09-01

Status of network and computing infrastructure and available services for research and education community of Georgia are presented. Research and Educational Networking Association - GRENA provides the following network services: Internet connectivity, network services, cyber security, technical support, etc. Computing resources used by the research teams are located at GRENA and at major state universities. GE-01-GRENA site is included in European Grid infrastructure. Paper also contains information about programs of Learning Center and research and development projects in which GRENA is participating.

PROFEAT Update: A Protein Features Web Server with Added Facility to Compute Network Descriptors for Studying Omics-Derived Networks.

PubMed

Zhang, P; Tao, L; Zeng, X; Qin, C; Chen, S Y; Zhu, F; Yang, S Y; Li, Z R; Chen, W P; Chen, Y Z

2017-02-03

The studies of biological, disease, and pharmacological networks are facilitated by the systems-level investigations using computational tools. In particular, the network descriptors developed in other disciplines have found increasing applications in the study of the protein, gene regulatory, metabolic, disease, and drug-targeted networks. Facilities are provided by the public web servers for computing network descriptors, but many descriptors are not covered, including those used or useful for biological studies. We upgraded the PROFEAT web server http://bidd2.nus.edu.sg/cgi-bin/profeat2016/main.cgi for computing up to 329 network descriptors and protein-protein interaction descriptors. PROFEAT network descriptors comprehensively describe the topological and connectivity characteristics of unweighted (uniform binding constants and molecular levels), edge-weighted (varying binding constants), node-weighted (varying molecular levels), edge-node-weighted (varying binding constants and molecular levels), and directed (oriented processes) networks. The usefulness of the network descriptors is illustrated by the literature-reported studies of the biological networks derived from the genome, interactome, transcriptome, metabolome, and diseasome profiles. Copyright © 2016 Elsevier Ltd. All rights reserved.

Calculating a checksum with inactive networking components in a computing system

DOEpatents

Aho, Michael E; Chen, Dong; Eisley, Noel A; Gooding, Thomas M; Heidelberger, Philip; Tauferner, Andrew T

2014-12-16

Calculating a checksum utilizing inactive networking components in a computing system, including: identifying, by a checksum distribution manager, an inactive networking component, wherein the inactive networking component includes a checksum calculation engine for computing a checksum; sending, to the inactive networking component by the checksum distribution manager, metadata describing a block of data to be transmitted by an active networking component; calculating, by the inactive networking component, a checksum for the block of data; transmitting, to the checksum distribution manager from the inactive networking component, the checksum for the block of data; and sending, by the active networking component, a data communications message that includes the block of data and the checksum for the block of data.

Calculating a checksum with inactive networking components in a computing system

DOEpatents

Aho, Michael E; Chen, Dong; Eisley, Noel A; Gooding, Thomas M; Heidelberger, Philip; Tauferner, Andrew T

2015-01-27

Calculating a checksum utilizing inactive networking components in a computing system, including: identifying, by a checksum distribution manager, an inactive networking component, wherein the inactive networking component includes a checksum calculation engine for computing a checksum; sending, to the inactive networking component by the checksum distribution manager, metadata describing a block of data to be transmitted by an active networking component; calculating, by the inactive networking component, a checksum for the block of data; transmitting, to the checksum distribution manager from the inactive networking component, the checksum for the block of data; and sending, by the active networking component, a data communications message that includes the block of data and the checksum for the block of data.

Ultrathin MnO2 nanoflakes deposited on carbon nanotube networks for symmetrical supercapacitors with enhanced performance

NASA Astrophysics Data System (ADS)

Sun, Peng; Yi, Huan; Peng, Tianquan; Jing, Yuting; Wang, Ruijing; Wang, Huanwen; Wang, Xuefeng

2017-02-01

Manganese dioxide is a promising electrode material for electrochemical supercapacitors, but its poor electronic conductivity (10-5∼10-6 S cm-1) limits the fast charge/discharge rate for practical applications. In the present work, we use the chemical vapor deposition (CVD) method to grow highly conductive carbon nanotube (CNT) networks on flexible Ni mesh, on which MnO2 nanoflake layers are deposited by a simple solution method, forming a hierarchical core-shell structure. Under the optimized mass loading, the as-fabricated MnO2 nanoflake@CNTs/Ni mesh electrode exhibits a high specific capacitance of 1072 F g-1 at 1 A g-1 in three-electrode configuration. Due to advantageous features of these core-shell electrodes (e.g., high conductivity, direct current path, structure stability), the as-assembled symmetric supercapacitor (SSC) based on MnO2@CNTs/Ni mesh has a wide working voltage (2.0 V) in 1 M Na2SO4 aqueous electrolyte. Finally an impressive energy density of 94.4 Wh kg-1 at 1000 W kg-1 and a high power density of 30.2 kW kg-1 at 33.6 Wh kg-1 have been achieved for the as-assembled SSC, which exhibits a great potential as a low-cost, high energy density and attractive wearable energy storage device.

A comparative study on improved Arrhenius-type and artificial neural network models to predict high-temperature flow behaviors in 20MnNiMo alloy.

PubMed

Quan, Guo-zheng; Yu, Chun-tang; Liu, Ying-ying; Xia, Yu-feng

2014-01-01

The stress-strain data of 20MnNiMo alloy were collected from a series of hot compressions on Gleeble-1500 thermal-mechanical simulator in the temperature range of 1173 ∼ 1473 K and strain rate range of 0.01 ∼ 10 s(-1). Based on the experimental data, the improved Arrhenius-type constitutive model and the artificial neural network (ANN) model were established to predict the high temperature flow stress of as-cast 20MnNiMo alloy. The accuracy and reliability of the improved Arrhenius-type model and the trained ANN model were further evaluated in terms of the correlation coefficient (R), the average absolute relative error (AARE), and the relative error (η). For the former, R and AARE were found to be 0.9954 and 5.26%, respectively, while, for the latter, 0.9997 and 1.02%, respectively. The relative errors (η) of the improved Arrhenius-type model and the ANN model were, respectively, in the range of -39.99% ∼ 35.05% and -3.77% ∼ 16.74%. As for the former, only 16.3% of the test data set possesses η-values within ± 1%, while, as for the latter, more than 79% possesses. The results indicate that the ANN model presents a higher predictable ability than the improved Arrhenius-type constitutive model.

Enhanced methane emissions from tropical wetlands during the 2011 La Niña

PubMed Central

Pandey, Sudhanshu; Houweling, Sander; Krol, Maarten; Aben, Ilse; Monteil, Guillaume; Nechita-Banda, Narcisa; Dlugokencky, Edward J.; Detmers, Rob; Hasekamp, Otto; Xu, Xiyan; Riley, William J.; Poulter, Benjamin; Zhang, Zhen; McDonald, Kyle C.; White, James W. C.; Bousquet, Philippe; Röckmann, Thomas

2017-01-01

Year-to-year variations in the atmospheric methane (CH4) growth rate show significant correlation with climatic drivers. The second half of 2010 and the first half of 2011 experienced the strongest La Niña since the early 1980s, when global surface networks started monitoring atmospheric CH4 mole fractions. We use these surface measurements, retrievals of column-averaged CH4 mole fractions from GOSAT, new wetland inundation estimates, and atmospheric δ13C-CH4 measurements to estimate the impact of this strong La Niña on the global atmospheric CH4 budget. By performing atmospheric inversions, we find evidence of an increase in tropical CH4 emissions of ∼6–9 TgCH4 yr−1 during this event. Stable isotope data suggest that biogenic sources are the cause of this emission increase. We find a simultaneous expansion of wetland area, driven by the excess precipitation over the Tropical continents during the La Niña. Two process-based wetland models predict increases in wetland area consistent with observationally-constrained values, but substantially smaller per-area CH4 emissions, highlighting the need for improvements in such models. Overall, tropical wetland emissions during the strong La Niña were at least by 5% larger than the long-term mean. PMID:28393869

Engineering micro-supercapacitors of graphene nanowalls/Ni heterostructure based on microfabrication technology

NASA Astrophysics Data System (ADS)

Li, Jinhua; Zhu, Minjie; Wang, Zhuqing; Ono, Takahito

2016-10-01

Heterostructure of graphene nanowalls (GNW) supported Ni thin-layer was fabricated to form an on-chip pseudocapacitor via a standard microelectromechanical system process. Beyond a high-rate capability of the micro-supercapacitors, a large specific energy density of 2.1 mW h cm-3 and power density up to 5.91 W cm-3 have been achieved, which are two orders of magnitude higher than those commercial electrolytic capacitors and thin-film batteries, respectively. Rational analysis revealed a rapid GNW growth originated from the Pt current collector embedment by catalyzing hydrocarbon dissociating. The unique concept in our design includes that Ni was evaporated onto GNW to serve as both the shadow mask for microelectrode patterning and subsequently a precursor to be in-situ electrochemically converted into pseudo-capacitive Ni(OH)2 for capacitance enhancing. Addressing the challenge to uniformly coat in complex nanoporous structures, this strategy renders a conformal deposition of pseudo-capacitive material on individual graphene nanoflakes, leading to efficient merits harnessing of huge accessible surfaces from the conductive GNW networks and great capacitance of the Ni-based active materials for high performance delivery. The proof of concept can be potentially extended to other transition metals and paves the way to further apply GNW hybrids in diverse microsystems.

Ultrafine and highly disordered Ni 2 Fe 1 nanofoams enabled highly efficient oxygen evolution reaction in alkaline electrolyte

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fu, Shaofang; Song, Junhua; Zhu, Chengzhou

Nickel iron hydroxides are the most promising non-noble electrocatalysts for oxygen evolution reaction (OER) in alkaline media. By in situ reduction of metal precursors, compositionally controlled three-dimensional (3D) NixFeyB nanofoams (NFs) are synthesized with high surface area and uniformly distributed bimetallic networks. The resultant ultrafine amorphous Ni2Fe1B NFs exhibit extraordinary electrocatalytic performance toward OER and overall water splitting in alkaline media. At a potential as low as 1.42 V (vs. RHE), Ni2Fe1B NFs can deliver a current density of 10 mA/cm2 and show negligible activity loss after 12 hours’ stability test. Even at large current flux of 100 mA/cm2, anmore » ultralow overpotential of 0.27 V is achieved, which is about 0.18 V more negative than benchmark RuO2. Both ex-situ Mӧssbauer spectroscopy and X-ray Absorption Spectroscopy (XAS) reveal a phase separation and transformation for the Ni2Fe1B catalyst during OER process. The evolution of oxidation state and disordered structure of Ni2Fe1B might be a key to the high catalytic performance for OER.« less

Crystal structure of (2-{[(8-aminona-phthalen-1-yl)imino]-meth-yl}-4,6-di-tert-butyl-phenolato-κ3N,N',O)bromido-nickel(II).

PubMed

O'Brien, Patrick; Zeller, Matthias; Lee, Wei-Tsung

2018-04-01

The title compound, [NiBr(C 25 H 29 N 2 O)], contains an Ni II atom with a slightly distorted square-planar coordination environment defined by one O and two N atoms from the 2-{[(8-aminona-phthalen-1-yl)imino]-meth-yl}-4,6-di- tert -butyl-phenolate ligand and a bromide anion. The Ni-O and Ni-N bond lengths are slightly longer than those observed in the phenyl backbone counterpart, which can be attributed to the larger steric hindrance of the naphthyl group in the structure of the title compound. The mol-ecule as a whole is substanti-ally distorted, with both the planar naphthalene-1,8-di-amine and imino-meth-yl-phenolate substitutents rotated against the NiN 2 OBr plane by 38.92 (7) and 37.22 (8)°, respectively, giving the mol-ecule a twisted appearance. N-H⋯Br hydrogen bonds and N-H⋯C(π) contacts connect the mol-ecules into dimers, and additional C-H⋯Br contacts, C-H⋯π inter-actions, and an offset stacking inter-action between naphthyl units inter-connect these dimers into a three-dimensional network.

Soft but Powerful Artificial Muscles Based on 3D Graphene-CNT-Ni Heteronanostructures.

PubMed

Kim, Jaehwan; Bae, Seok-Hu; Kotal, Moumita; Stalbaum, Tyler; Kim, Kwang J; Oh, Il-Kwon

2017-08-01

Bioinspired soft ionic actuators, which exhibit large strain and high durability under low input voltages, are regarded as prospective candidates for future soft electronics. However, due to the intrinsic drawback of weak blocking force, the feasible applications of soft ionic actuators are limited until now. An electroactive artificial muscle electro-chemomechanically reinforced with 3D graphene-carbon nanotube-nickel heteronanostructures (G-CNT-Ni) to improve blocking force and bending deformation of the ionic actuators is demonstrated. The G-CNT-Ni heteronanostructure, which provides an electrically conductive 3D network and sufficient contact area with mobile ions in the polymer electrolyte, is embedded as a nanofiller in both ionic polymer and conductive electrodes of the ionic actuators. An ionic exchangeable composite membrane consisting of Nafion, G-CNT-Ni and ionic liquid (IL) shows improved tensile modulus and strength of up to 166% and 98%, respectively, and increased ionic conductivity of 0.254 S m -1 . The ionic actuator exhibits enhanced actuation performances including three times larger bending deformation, 2.37 times higher blocking force, and 4 h durability. The electroactive artificial muscle electro-chemomechanically reinforced with 3D G-CNT-Ni heteronanostructures offers improvements over current soft ionic actuator technologies and can advance the practical engineering applications. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Binder-free NiFe2O4/C nanofibers as air cathodes for Li-O2 batteries

NASA Astrophysics Data System (ADS)

Zhang, Xin; Wang, Chengyi; Chen, Ya-Nan; Wang, Xin-Gai; Xie, Zhaojun; Zhou, Zhen

2018-02-01

Rechargeable Li-O2 batteries have aroused much attention for their high energy density. However, the poor rechargeability and low efficiency hinder their practical applications. To solve these issues, free-standing carbon films combined with high-activity NiFe2O4 catalysts are prepared by electrospinning method, and directly used as air cathodes for Li-O2 batteries. The obtained films have 3D networks formed by stacking and interlacing massive nanofibers with uniformly dispersed NiFe2O4 nanoparticles on them. The Li-O2 batteries with such binder-free air cathodes show low charging overpotential even comparable to precious metal cathodes, and can sustain excellent discharge/charge cyclic stability. The unique structure and binder-free superiority greatly facilitates the Li+ and O2 diffusion, accelerates the decomposition of Li2O2, and avoid the disturbance of polymer binders.

DFT Study on Nitrite Reduction Mechanism in Copper-Containing Nitrite Reductase.

PubMed

Lintuluoto, Masami; Lintuluoto, Juha M

2016-01-12

Dissimilatory reduction of nitrite by copper-containing nitrite reductase (CuNiR) is an important step in the geobiochemical nitrogen cycle. The proposed mechanisms for the reduction of nitrite by CuNiRs include intramolecular electron and proton transfers, and these two events are understood to couple. Proton-coupled electron transfer is one of the key processes in enzyme reactions. We investigated the geometric structure of bound nitrite and the mechanism of nitrite reduction on CuNiR using density functional theory calculations. Also, the proton transfer pathway, the key residues, and their roles in the reaction mechanism were clarified in this study. In our results, the reduction of T2 Cu site promotes the proton transfer, and the hydrogen bond network around the binding site has an important role not only to stabilize the nitrite binding but also to promote the proton transfer to nitrite.

ARACHNE: A neural-neuroglial network builder with remotely controlled parallel computing

PubMed Central

Rusakov, Dmitri A.; Savtchenko, Leonid P.

2017-01-01

Creating and running realistic models of neural networks has hitherto been a task for computing professionals rather than experimental neuroscientists. This is mainly because such networks usually engage substantial computational resources, the handling of which requires specific programing skills. Here we put forward a newly developed simulation environment ARACHNE: it enables an investigator to build and explore cellular networks of arbitrary biophysical and architectural complexity using the logic of NEURON and a simple interface on a local computer or a mobile device. The interface can control, through the internet, an optimized computational kernel installed on a remote computer cluster. ARACHNE can combine neuronal (wired) and astroglial (extracellular volume-transmission driven) network types and adopt realistic cell models from the NEURON library. The program and documentation (current version) are available at GitHub repository https://github.com/LeonidSavtchenko/Arachne under the MIT License (MIT). PMID:28362877

A new graph-based method for pairwise global network alignment

PubMed Central

Klau, Gunnar W

2009-01-01

Background In addition to component-based comparative approaches, network alignments provide the means to study conserved network topology such as common pathways and more complex network motifs. Yet, unlike in classical sequence alignment, the comparison of networks becomes computationally more challenging, as most meaningful assumptions instantly lead to NP-hard problems. Most previous algorithmic work on network alignments is heuristic in nature. Results We introduce the graph-based maximum structural matching formulation for pairwise global network alignment. We relate the formulation to previous work and prove NP-hardness of the problem. Based on the new formulation we build upon recent results in computational structural biology and present a novel Lagrangian relaxation approach that, in combination with a branch-and-bound method, computes provably optimal network alignments. The Lagrangian algorithm alone is a powerful heuristic method, which produces solutions that are often near-optimal and – unlike those computed by pure heuristics – come with a quality guarantee. Conclusion Computational experiments on the alignment of protein-protein interaction networks and on the classification of metabolic subnetworks demonstrate that the new method is reasonably fast and has advantages over pure heuristics. Our software tool is freely available as part of the LISA library. PMID:19208162

Cloud Engineering Principles and Technology Enablers for Medical Image Processing-as-a-Service.

PubMed

Bao, Shunxing; Plassard, Andrew J; Landman, Bennett A; Gokhale, Aniruddha

2017-04-01

Traditional in-house, laboratory-based medical imaging studies use hierarchical data structures (e.g., NFS file stores) or databases (e.g., COINS, XNAT) for storage and retrieval. The resulting performance from these approaches is, however, impeded by standard network switches since they can saturate network bandwidth during transfer from storage to processing nodes for even moderate-sized studies. To that end, a cloud-based "medical image processing-as-a-service" offers promise in utilizing the ecosystem of Apache Hadoop, which is a flexible framework providing distributed, scalable, fault tolerant storage and parallel computational modules, and HBase, which is a NoSQL database built atop Hadoop's distributed file system. Despite this promise, HBase's load distribution strategy of region split and merge is detrimental to the hierarchical organization of imaging data (e.g., project, subject, session, scan, slice). This paper makes two contributions to address these concerns by describing key cloud engineering principles and technology enhancements we made to the Apache Hadoop ecosystem for medical imaging applications. First, we propose a row-key design for HBase, which is a necessary step that is driven by the hierarchical organization of imaging data. Second, we propose a novel data allocation policy within HBase to strongly enforce collocation of hierarchically related imaging data. The proposed enhancements accelerate data processing by minimizing network usage and localizing processing to machines where the data already exist. Moreover, our approach is amenable to the traditional scan, subject, and project-level analysis procedures, and is compatible with standard command line/scriptable image processing software. Experimental results for an illustrative sample of imaging data reveals that our new HBase policy results in a three-fold time improvement in conversion of classic DICOM to NiFTI file formats when compared with the default HBase region split policy, and nearly a six-fold improvement over a commonly available network file system (NFS) approach even for relatively small file sets. Moreover, file access latency is lower than network attached storage.

Engaging Cyber Communities

DTIC Science & Technology

2010-04-01

technology centric operations such as computer network attack and computer network defense. 3 This leads to the question of whether the US military is... information and infrastructure. For the purpose of military operations, CNO are divided into CNA, CND, and computer network exploitation (CNE) enabling...of a CNA if they take undesirable action,” 21 and from a defensive stance in CND, “providing information about non-military threat to computers in

Synchronized Pair Configuration in Virtualization-Based Lab for Learning Computer Networks

ERIC Educational Resources Information Center

Kongcharoen, Chaknarin; Hwang, Wu-Yuin; Ghinea, Gheorghita

2017-01-01

More studies are concentrating on using virtualization-based labs to facilitate computer or network learning concepts. Some benefits are lower hardware costs and greater flexibility in reconfiguring computer and network environments. However, few studies have investigated effective mechanisms for using virtualization fully for collaboration.…

Systems Librarian and Automation Review.

ERIC Educational Resources Information Center

Schuyler, Michael

1992-01-01

Discusses software sharing on computer networks and the need for proper bandwidth; and describes the technology behind FidoNet, a computer network made up of electronic bulletin boards. Network features highlighted include front-end mailers, Zone Mail Hour, Nodelist, NetMail, EchoMail, computer conferences, tosser and scanner programs, and host…

Models of Dynamic Relations Among Service Activities, System State and Service Quality on Computer and Network Systems

DTIC Science & Technology

2010-01-01

Service quality on computer and network systems has become increasingly important as many conventional service transactions are moved online. Service quality of computer and network services can be measured by the performance of the service process in throughput, delay, and so on. On a computer and network system, competing service requests of users and associated service activities change the state of limited system resources which in turn affects the achieved service ...relations of service activities, system state and service

I/O routing in a multidimensional torus network

DOEpatents

Chen, Dong; Eisley, Noel A.; Heidelberger, Philip

2017-02-07

A method, system and computer program product are disclosed for routing data packet in a computing system comprising a multidimensional torus compute node network including a multitude of compute nodes, and an I/O node network including a plurality of I/O nodes. In one embodiment, the method comprises assigning to each of the data packets a destination address identifying one of the compute nodes; providing each of the data packets with a toio value; routing the data packets through the compute node network to the destination addresses of the data packets; and when each of the data packets reaches the destination address assigned to said each data packet, routing said each data packet to one of the I/O nodes if the toio value of said each data packet is a specified value. In one embodiment, each of the data packets is also provided with an ioreturn value used to route the data packets through the compute node network.

I/O routing in a multidimensional torus network

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Dong; Eisley, Noel A.; Heidelberger, Philip

A method, system and computer program product are disclosed for routing data packet in a computing system comprising a multidimensional torus compute node network including a multitude of compute nodes, and an I/O node network including a plurality of I/O nodes. In one embodiment, the method comprises assigning to each of the data packets a destination address identifying one of the compute nodes; providing each of the data packets with a toio value; routing the data packets through the compute node network to the destination addresses of the data packets; and when each of the data packets reaches the destinationmore » address assigned to said each data packet, routing said each data packet to one of the I/O nodes if the toio value of said each data packet is a specified value. In one embodiment, each of the data packets is also provided with an ioreturn value used to route the data packets through the compute node network.« less

Simulation of atomic diffusion in the Fcc NiAl system: A kinetic Monte Carlo study

DOE PAGES

Alfonso, Dominic R.; Tafen, De Nyago

2015-04-28

The atomic diffusion in fcc NiAl binary alloys was studied by kinetic Monte Carlo simulation. The environment dependent hopping barriers were computed using a pair interaction model whose parameters were fitted to relevant data derived from electronic structure calculations. Long time diffusivities were calculated and the effect of composition change on the tracer diffusion coefficients was analyzed. These results indicate that this variation has noticeable impact on the atomic diffusivities. A reduction in the mobility of both Ni and Al is demonstrated with increasing Al content. As a result, examination of the pair interaction between atoms was carried out formore » the purpose of understanding the predicted trends.« less

The Evaluation of Rekeying Protocols Within the Hubenko Architecture as Applied to Wireless Sensor Networks

DTIC Science & Technology

2009-03-01

SENSOR NETWORKS THESIS Presented to the Faculty Department of Electrical and Computer Engineering Graduate School of Engineering and...hierarchical, and Secure Lock within a wireless sensor network (WSN) under the Hubenko architecture. Using a Matlab computer simulation, the impact of the...rekeying protocol should be applied given particular network parameters, such as WSN size. 10 1.3 Experimental Approach A computer simulation in

Neural-Network Simulator

NASA Technical Reports Server (NTRS)

Mitchell, Paul H.

1991-01-01

F77NNS (FORTRAN 77 Neural Network Simulator) computer program simulates popular back-error-propagation neural network. Designed to take advantage of vectorization when used on computers having this capability, also used on any computer equipped with ANSI-77 FORTRAN Compiler. Problems involving matching of patterns or mathematical modeling of systems fit class of problems F77NNS designed to solve. Program has restart capability so neural network solved in stages suitable to user's resources and desires. Enables user to customize patterns of connections between layers of network. Size of neural network F77NNS applied to limited only by amount of random-access memory available to user.

Why Do Computer Viruses Survive In The Internet?

NASA Astrophysics Data System (ADS)

Ifti, Margarita; Neumann, Paul

2010-01-01

We use the three-species cyclic competition model (Rock-Paper-Scissors), described by reactions A+B→2B, B+C→2C, C+A→2A, for emulating a computer network with e-mail viruses. Different topologies of the network bring about different dynamics of the epidemics. When the parameters of the network are varied, it is observed that very high clustering coefficients are necessary for a pandemics to happen. The differences between the networks of computer users, e-mail networks, and social networks, as well as their role in determining the nature of epidemics are also discussed.

Optical interconnection networks for high-performance computing systems

NASA Astrophysics Data System (ADS)

Biberman, Aleksandr; Bergman, Keren

2012-04-01

Enabled by silicon photonic technology, optical interconnection networks have the potential to be a key disruptive technology in computing and communication industries. The enduring pursuit of performance gains in computing, combined with stringent power constraints, has fostered the ever-growing computational parallelism associated with chip multiprocessors, memory systems, high-performance computing systems and data centers. Sustaining these parallelism growths introduces unique challenges for on- and off-chip communications, shifting the focus toward novel and fundamentally different communication approaches. Chip-scale photonic interconnection networks, enabled by high-performance silicon photonic devices, offer unprecedented bandwidth scalability with reduced power consumption. We demonstrate that the silicon photonic platforms have already produced all the high-performance photonic devices required to realize these types of networks. Through extensive empirical characterization in much of our work, we demonstrate such feasibility of waveguides, modulators, switches and photodetectors. We also demonstrate systems that simultaneously combine many functionalities to achieve more complex building blocks. We propose novel silicon photonic devices, subsystems, network topologies and architectures to enable unprecedented performance of these photonic interconnection networks. Furthermore, the advantages of photonic interconnection networks extend far beyond the chip, offering advanced communication environments for memory systems, high-performance computing systems, and data centers.

Research Activity in Computational Physics utilizing High Performance Computing: Co-authorship Network Analysis

NASA Astrophysics Data System (ADS)

Ahn, Sul-Ah; Jung, Youngim

2016-10-01

The research activities of the computational physicists utilizing high performance computing are analyzed by bibliometirc approaches. This study aims at providing the computational physicists utilizing high-performance computing and policy planners with useful bibliometric results for an assessment of research activities. In order to achieve this purpose, we carried out a co-authorship network analysis of journal articles to assess the research activities of researchers for high-performance computational physics as a case study. For this study, we used journal articles of the Scopus database from Elsevier covering the time period of 2004-2013. We extracted the author rank in the physics field utilizing high-performance computing by the number of papers published during ten years from 2004. Finally, we drew the co-authorship network for 45 top-authors and their coauthors, and described some features of the co-authorship network in relation to the author rank. Suggestions for further studies are discussed.

Electrodeposited binder-free NiCo2O4@carbon nanofiber as a high performance anode for lithium ion batteries

NASA Astrophysics Data System (ADS)

Zhang, Jie; Chu, Ruixia; Chen, Yanli; Jiang, Heng; Zhang, Ying; Huang, Nay Ming; Guo, Hang

2018-03-01

Binder-free nickel cobaltite on a carbon nanofiber (NiCo2O4@CNF) anode for lithium ion batteries was prepared via a two-step procedure of electrospinning and electrodeposition. The CNF was obtained by annealing electrospun poly-acrylonitrile (PAN) in nitrogen (N2). The NiCo2O4 nanostructures were then grown on the CNF by electrodeposition, followed by annealing in air. Experimental results showed that vertically aligned NiCo2O4 nanosheets had uniformly grown on the surface of the CNF, forming an interconnected network. The NiCo2O4@CNF possessed considerable lithium storage capacity and cycling stability. It exhibited a high reversible capacity of 778 mAhg-1 after 300 cycles at a current density of 0.25 C (1 C = 890 mAg-1) with an average capacity loss rate of 0.05% per cycle. The NiCo2O4@CNF had considerable rate capacities, delivering a capacity of 350 mAhg-1 at a current density of 2.0 C. The outstanding electrochemical performance can be mainly attributed to the following: (1) The nanoscale structure of NiCo2O4 could not only shorten the diffusion path of lithium ions and electrons but also increase the specific surface area, providing more active sites for electrochemical reactions. (2) The CNF with considerable mechanical strength and electrical conductivity could function as an anchor for the NiCo2O4 nanostructure and ensure an efficient electron transfer. (3) The porous structure resulted in a high specific surface area and an effective buffer for the volume changes during the repeated charge-discharge processes. Compared with a conventional hydrothermal method, electrodeposition could significantly simplify the preparation of NiCo2O4, with a shorter preparation period and lower energy consumption. This work provides an alternative strategy to obtain a high performance anode for lithium ion batteries.

Use of artificial neural networks to identify the origin of green macroalgae

NASA Astrophysics Data System (ADS)

Żbikowski, Radosław

2011-08-01

This study demonstrates application of artificial neural networks (ANNs) for identifying the origin of green macroalgae ( Enteromorpha sp. and Cladophora sp.) according to their concentrations of Cd, Cu, Ni, Zn, Mn, Pb, Na, Ca, K and Mg. Earlier studies confirmed that algae can be used for biomonitoring surveys of metal contaminants in coastal areas of the Southern Baltic. The same data sets were classified with the use of different structures of radial basis function (RBF) and multilayer perceptron (MLP) networks. The selected networks were able to classify the samples according to their geographical origin, i.e. Southern Baltic, Gulf of Gdańsk and Vistula Lagoon. Additionally in the case of macroalgae from the Gulf of Gdańsk, the networks enabled the discrimination of samples according to areas of contrasting levels of pollution. Hence this study shows that artificial neural networks can be a valuable tool in biomonitoring studies.

Node fingerprinting: an efficient heuristic for aligning biological networks.

PubMed

Radu, Alex; Charleston, Michael

2014-10-01

With the continuing increase in availability of biological data and improvements to biological models, biological network analysis has become a promising area of research. An emerging technique for the analysis of biological networks is through network alignment. Network alignment has been used to calculate genetic distance, similarities between regulatory structures, and the effect of external forces on gene expression, and to depict conditional activity of expression modules in cancer. Network alignment is algorithmically complex, and therefore we must rely on heuristics, ideally as efficient and accurate as possible. The majority of current techniques for network alignment rely on precomputed information, such as with protein sequence alignment, or on tunable network alignment parameters, which may introduce an increased computational overhead. Our presented algorithm, which we call Node Fingerprinting (NF), is appropriate for performing global pairwise network alignment without precomputation or tuning, can be fully parallelized, and is able to quickly compute an accurate alignment between two biological networks. It has performed as well as or better than existing algorithms on biological and simulated data, and with fewer computational resources. The algorithmic validation performed demonstrates the low computational resource requirements of NF.

A program to compute the soft Robinson-Foulds distance between phylogenetic networks.

PubMed

Lu, Bingxin; Zhang, Louxin; Leong, Hon Wai

2017-03-14

Over the past two decades, phylogenetic networks have been studied to model reticulate evolutionary events. The relationships among phylogenetic networks, phylogenetic trees and clusters serve as the basis for reconstruction and comparison of phylogenetic networks. To understand these relationships, two problems are raised: the tree containment problem, which asks whether a phylogenetic tree is displayed in a phylogenetic network, and the cluster containment problem, which asks whether a cluster is represented at a node in a phylogenetic network. Both the problems are NP-complete. A fast exponential-time algorithm for the cluster containment problem on arbitrary networks is developed and implemented in C. The resulting program is further extended into a computer program for fast computation of the Soft Robinson-Foulds distance between phylogenetic networks. Two computer programs are developed for facilitating reconstruction and validation of phylogenetic network models in evolutionary and comparative genomics. Our simulation tests indicated that they are fast enough for use in practice. Additionally, the distribution of the Soft Robinson-Foulds distance between phylogenetic networks is demonstrated to be unlikely normal by our simulation data.

Student and Instructor Perceptions of the Usefulness of Computer-Based Microworlds in Supporting the Teaching and Assessment of Computer Networking Skills: An Exploratory Study

ERIC Educational Resources Information Center

Dabbagh, Nada; Beattie, Mark

2010-01-01

Skill shortages in the area of computer network troubleshooting are becoming increasingly acute. According to research sponsored by Cisco's Learning Institute, the demand for professionals with computer networking skills in the United States and Canada will outpace the supply of workers with those skills by an average of eight percent per year…

Spatiotemporal Dynamics and Reliable Computations in Recurrent Spiking Neural Networks

NASA Astrophysics Data System (ADS)

Pyle, Ryan; Rosenbaum, Robert

2017-01-01

Randomly connected networks of excitatory and inhibitory spiking neurons provide a parsimonious model of neural variability, but are notoriously unreliable for performing computations. We show that this difficulty is overcome by incorporating the well-documented dependence of connection probability on distance. Spatially extended spiking networks exhibit symmetry-breaking bifurcations and generate spatiotemporal patterns that can be trained to perform dynamical computations under a reservoir computing framework.

ERGO grown on Ni-Cu foam frameworks by constant potential method as high performance electrodes for supercapacitors

NASA Astrophysics Data System (ADS)

Mirzaee, Majid; Dehghanian, Changiz; Sabet Bokati, Kazem

2018-04-01

This study presents composite electrode materials based on Electrochemically Reduced graphene oxide (ERGO) and Ni-Cu Foam for supercapacitor applications. Constant potential (CP) method was used to form reduced graphene oxide on Ni-Cu foam and characterized by scanning electron microscopy (SEM), powder X-ray diffraction (XRD), X-Ray Photoelectron Spectra (XPS), Raman Spectroscopy and electrochemical measurements. ERGO improves the electrical conduction leading to decrease of the internal resistance of the heterostructure. The ERGO served as a conductive network to facilitate the collection and transportation of electrons during the cycling, improved the conductivity of Ni-Cu foam, and allowed for a larger specific surface area. The irregular porous structure allowed for the easy diffusion of the electrolyte into the inner region of the electrode. Moreover, the nanocomposite directly fabricated on Ni-Cu foam with a better adhesion and avoided the use of polymer binder. This method efficiently reduced ohmic polarization and enhanced the rate capability. As a result, the Ni-Cu foam/ERGO nanocomposite exhibited a specific capacitance of 1259.3 F g-1 at 2 A g-1and about 99.3% of the capacitance retained after 5000 cycles. The capacitance retention was about 3% when the current density increased from 2 A g-1 to 15 A g-1. This two-step process drop cast and GO reduction by potentiostatic method is nontoxic and scalable and holds promise for improved energy density from redox capacitance in comparison with the conventional double layer supercapacitors.

Deep learning for computational chemistry

DOE Office of Scientific and Technical Information (OSTI.GOV)

Goh, Garrett B.; Hodas, Nathan O.; Vishnu, Abhinav

The rise and fall of artificial neural networks is well documented in the scientific literature of both the fields of computer science and computational chemistry. Yet almost two decades later, we are now seeing a resurgence of interest in deep learning, a machine learning algorithm based on “deep” neural networks. Within the last few years, we have seen the transformative impact of deep learning the computer science domain, notably in speech recognition and computer vision, to the extent that the majority of practitioners in those field are now regularly eschewing prior established models in favor of deep learning models. Inmore » this review, we provide an introductory overview into the theory of deep neural networks and their unique properties as compared to traditional machine learning algorithms used in cheminformatics. By providing an overview of the variety of emerging applications of deep neural networks, we highlight its ubiquity and broad applicability to a wide range of challenges in the field, including QSAR, virtual screening, protein structure modeling, QM calculations, materials synthesis and property prediction. In reviewing the performance of deep neural networks, we observed a consistent outperformance against non neural networks state-of-the-art models across disparate research topics, and deep neural network based models often exceeded the “glass ceiling” expectations of their respective tasks. Coupled with the maturity of GPU-accelerated computing for training deep neural networks and the exponential growth of chemical data on which to train these networks on, we anticipate that deep learning algorithms will be a useful tool and may grow into a pivotal role for various challenges in the computational chemistry field.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Chao; Zhao, Jun, E-mail: junzhao08@126.com; State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 35002

Three new coordination polymers, namely, {[Ni(H_2L)(bix)(H_2O)_2]·2h_2O}{sub n} (1), {[Ni(HL)(Hdpa)(H_2O)_2]·H_2O}{sub n} (2), {[Ni(L)_0_._5(bpp)(H_2O)]·H_2O}{sub n} (3) (H{sub 4}L=terphenyl-2,2′,4,4′-tetracarboxylic acid; bix=1,4-bis(imidazol-1-ylmethyl)benzene; dpa =4,4′-dipyridylamine; bpp=1,3-bis(4-pyridyl)propane), based on rigid H{sub 4}L ligand and different N-donor co-ligands, have been synthesized under hydrothermal conditions. Compound 1 features a 3D 4-connected 6{sup 6}-dia-type framework with H{sub 4}L ligand adopts a μ{sub 2}-bridging mode with two symmetry-related carboxylate groups in μ{sub 1}-η{sup 1}:η{sup 0} monodentate mode. Compound 2 displays a 1D [Ni(HL)(Hdpa)]{sub n} ribbon chains motif, in which the H{sub 4}L ligand adopts a μ{sub 2}-bridging mode with two carboxylate groups in μ{sub 1}-η{sup 1}:η{sup 1} and μ{sub 1}-η{supmore » 1}:η{sup 0} monodentate modes, while 3 possesses a (4,4)-connected 3D frameworks with bbf topology, with H{sub 4}L ligand displays a μ{sub 4}-bridging coordination mode. The H{sub 4}L ligand displays not only different deprotonated forms but also diverse coordination modes and conformations. The structural diversities among 1–3 have been carefully discussed, and the roles of N-donor co-ligands in the self-assembly of coordination polymers have been well documented. - Graphical abstract: Three nickel coordination polymers with different architectures based on mixed ligand system were synthesized and structurally characterized. Topology analyses indicate that 1 shows the 4-connected 6{sup 6}-dia net, 1D ribbon chains for 2 and 3D (4,4)-connected bbf network for 3. Display Omitted - Highlights: • Three Ni-based coordination polymers with distinct features have been prepared. • Compound 1 features a 3D 4-connected 66-dia-type framework, 2 displays a 1D [Ni(HL)(Hdpa)]{sub n} ribbon chains motif, while 3 possesses a (4,4)-connected 3D frameworks with bbf topology. • The “mixed ligand assembled” strategy is significant potential for network design.« less

Ubiquitous human computing.

PubMed

Zittrain, Jonathan

2008-10-28

Ubiquitous computing means network connectivity everywhere, linking devices and systems as small as a drawing pin and as large as a worldwide product distribution chain. What could happen when people are so readily networked? This paper explores issues arising from two possible emerging models of ubiquitous human computing: fungible networked brainpower and collective personal vital sign monitoring.

Computer-Based Semantic Network in Molecular Biology: A Demonstration.

ERIC Educational Resources Information Center

Callman, Joshua L.; And Others

This paper analyzes the hardware and software features that would be desirable in a computer-based semantic network system for representing biology knowledge. It then describes in detail a prototype network of molecular biology knowledge that has been developed using Filevision software and a Macintosh computer. The prototype contains about 100…

The nucleation and growth mechanism of Ni-Sn eutectic in a single crystal superalloy

NASA Astrophysics Data System (ADS)

Jiang, Weiguo; Wang, Li; Li, Xiangwei; Lou, Langhong

2017-12-01

The microstructure of single crystal superalloy with and without tin layer on the surface of as-cast and heat-treatment state was investigated by optical microscope (OM) and scanning electron microscopy (SEM). The composition of different regions on the surface was tested by energy dispersive X-ray (EDS). The reaction intermetallic compound (IMC) formed in the heat treatment process was confirmed by X-ray diffraction (XRD). The orientations of different microstructure in samples as heat treatment state were determined by electron back-scattering diffraction (EBSD) method. The porosity location in the interdendritic region was observed by X-ray computed tomography (XCT). The experiment results showed that the remained Sn on the surface of the superalloy reacted with Ni, and then formed Ni3Sn4 in the as-cast state. Sn enriched by diffusion along the porosity located in the interdendritic region and γ + γ‧ (contain a little of Sn) eutectic and Ni3Sn2 formed in single crystal superalloy during heat treatment, and the recalescence behaviors were found. Ni3Sn2 nucleated independently in the cooled liquid at the front of (γ + γ‧) (Sn) eutectic. The nucleation and growth mechanism of the eutectic and Ni3Sn2 IMC during heat treatment was discussed in the present paper.

High temperature charging efficiency and degradation behavior of high capacity Ni-MH batteries

NASA Astrophysics Data System (ADS)

Choi, Jeon; Kim, Joong

2001-02-01

Recently the Ni/MH secondary battery has been studied extensively to achieve higher energy density, longer cycle life and faster charging-discharging rate for electric vehicles and portable computers, and etc. In this work, the charging efficiency of the Ni-MH battery which uses Ni electrode with addition of various compounds and the degradation behavior of the 90Ah battery were studied. The battery using the Ni electrode with Ca(OH)2 addition showed the charging efficiency and the utilization ratio significantly better than electrodes without added compounds. After 418 cycles, the residual capacities at the Ni electrode showed nearly the same values in the upper, middle and lower regions. In the case of the MH electrode, the residual capacity in the upper region appeared lower than that in other regions. As a result of ICP analysis, the amount of dissolved elements in the three regions appeared almost the same. The faster degradation in the upper region of the MH electrode was caused by the TiO2 oxide film formed at the electrode surface because of overcharging. The thickness of the oxide film increases with cycling, so it will form a layer that is not able to allow hydrogen to penetrate into the MH electrode.

The effect of 0.1 atomic percent zirconium on the cyclic oxidation behavior of beta-NiAl for 300 hours at 1200 C

NASA Technical Reports Server (NTRS)

Barrett, C. A.

1988-01-01

The long time effect of 0.1 at percent Zr (0.2 wt percent Zr) on the cyclic oxidation behavior of hipped beta-NiAl was studied. Oxidation testing was performed in static air at 1200 C for up to 3000 one-hour exposure cycles. Specific weight change versus time data was modeled with the COSP computer program to analyze cyclic oxidation behavior. The Zr-free stoichiometric alloy oxidized and spalled randomly to bare metal between cycles at a rate high enough to deplete Al to a low enough level that oxidation breakaway took place as nonprotective NiO replaced the alpha-Al2O3/NiAl2O4 scale as the controlling oxide. The Zr minimized this severe type of spalling maintaining the protective alpha-Al2O3 scale even out to 3000 hours for the stoichiometric alloy with no significant Al depletion. A third beta-NiAl alloy containing 0.1 at percent Zr but with 10 percent less Al than the stoichiometric alloy was also tested and showed some depletion of Al, but the protective Al2O3/NiAl2O4 was still maintained to close to 2700 hours.

Atomistic study of the hardening of ferritic iron by Ni-Cr decorated dislocation loops

NASA Astrophysics Data System (ADS)

Bonny, G.; Bakaev, A.; Terentyev, D.; Zhurkin, E.; Posselt, M.

2018-01-01

The exact nature of the radiation defects causing hardening in reactor structural steels consists of several components that are not yet clearly determined. While generally, the hardening is attributed to dislocation loops, voids and secondary phases (radiation-induced precipitates), recent advanced experimental and computational studies point to the importance of solute-rich clusters (SRCs). Depending on the exact composition of the steel, SRCs may contain Mn, Ni and Cu (e.g. in reactor pressure vessel steels) or Ni, Cr, Si, Mn (e.g. in high-chromium steels for generation IV and fusion applications). One of the hypotheses currently implied to explain their formation is the process of radiation-induced diffusion and segregation of these elements to small dislocation loops (heterogeneous nucleation), so that the distinction between SRCs and loops becomes somewhat blurred. In this work, we perform an atomistic study to investigate the enrichment of loops by Ni and Cr solutes and their interaction with an edge dislocation. The dislocation loops decorated with Ni and Cr solutes are obtained by Monte Carlo simulations, while the effect of solute segregation on the loop's strength and interaction mechanism is then addressed by large scale molecular dynamics simulations. The synergy of the Cr-Ni interaction and their competition to occupy positions in the dislocation loop core are specifically clarified.

Neural network approach to proximity effect corrections in electron-beam lithography

NASA Astrophysics Data System (ADS)

Frye, Robert C.; Cummings, Kevin D.; Rietman, Edward A.

1990-05-01

The proximity effect, caused by electron beam backscattering during resist exposure, is an important concern in writing submicron features. It can be compensated by appropriate local changes in the incident beam dose, but computation of the optimal correction usually requires a prohibitively long time. We present an example of such a computation on a small test pattern, which we performed by an iterative method. We then used this solution as a training set for an adaptive neural network. After training, the network computed the same correction as the iterative method, but in a much shorter time. Correcting the image with a software based neural network resulted in a decrease in the computation time by a factor of 30, and a hardware based network enhanced the computation speed by more than a factor of 1000. Both methods had an acceptably small error of 0.5% compared to the results of the iterative computation. Additionally, we verified that the neural network correctly generalized the solution of the problem to include patterns not contained in its training set.

Critical phenomena in communication/computation networks with various topologies and suboptimal to optimal resource allocation

NASA Astrophysics Data System (ADS)

Cogoni, Marco; Busonera, Giovanni; Anedda, Paolo; Zanetti, Gianluigi

2015-01-01

We generalize previous studies on critical phenomena in communication networks [1,2] by adding computational capabilities to the nodes. In our model, a set of tasks with random origin, destination and computational structure is distributed on a computational network, modeled as a graph. By varying the temperature of a Metropolis Montecarlo, we explore the global latency for an optimal to suboptimal resource assignment at a given time instant. By computing the two-point correlation function for the local overload, we study the behavior of the correlation distance (both for links and nodes) while approaching the congested phase: a transition from peaked to spread g(r) is seen above a critical (Montecarlo) temperature Tc. The average latency trend of the system is predicted by averaging over several network traffic realizations while maintaining a spatially detailed information for each node: a sharp decrease of performance is found over Tc independently of the workload. The globally optimized computational resource allocation and network routing defines a baseline for a future comparison of the transition behavior with respect to existing routing strategies [3,4] for different network topologies.

Computer Aided Conceptual Design of Submarines

DTIC Science & Technology

1984-06-01

Department 5f i ngi eering . May 19134 Certified by: Thesi Supervisor Accepted Y.’.I Cr’rman, (IeaV gineer ing Departmental Comimitte C - nuusý"(Xwa has...the equilibrium polygon. The Package interfaces with a pressure hull design module developed separately in an O.E. thesis by Marvin Meade. Interactive...computers or computer aided design systems. c- A𔃺ccession -or4 Thesis Supervisor: Dr. David V. Burke NI R~ Title: Professor of Ocean Engineering DTIC

Substrate independent approach for synthesis of graphene platelet networks.

PubMed

Shashurin, A; Fang, X; Zemlyanov, D; Keidar, M

2017-06-23

Graphene platelet networks (GPNs) comprised of randomly oriented graphene flakes two to three atomic layers thick are synthesized using a novel plasma-based approach. The approach uses a substrate capable of withstanding synthesis temperatures around 800 °C, but is fully independent of the substrate material. The synthesis occurs directly on the substrate surface without the necessity of any additional steps. GPNs were synthesized on various substrate materials including silicon (Si), thermally oxidized Si (SiO 2 ), molybdenum (Mo), nickel (Ni) and copper (Cu), nickel-chromium (NiCr) alloy and alumina ceramics (Al 2 O 3 ). The mismatch between the atomic structures of sp 2 honeycomb carbon networks and the substrate material is fully eliminated shortly after the synthesis initiation, namely when about 100 nm thick deposits are formed on the substrate. GPN structures synthesized on a substrate at a temperature of about 800 °C are significantly more porous in comparison to the much denser packed amorphous carbon deposits synthesized at lower temperatures. The method proposed here can potentially revolutionize the area of electrochemical energy storage by offering a single-step direct approach for the manufacture of graphene-based electrodes for non-Faradaic supercapacitors. Mass production can be achieved using this method if a roll-to-roll system is utilized.

Substrate independent approach for synthesis of graphene platelet networks

NASA Astrophysics Data System (ADS)

Shashurin, A.; Fang, X.; Zemlyanov, D.; Keidar, M.

2017-06-01

Graphene platelet networks (GPNs) comprised of randomly oriented graphene flakes two to three atomic layers thick are synthesized using a novel plasma-based approach. The approach uses a substrate capable of withstanding synthesis temperatures around 800 °C, but is fully independent of the substrate material. The synthesis occurs directly on the substrate surface without the necessity of any additional steps. GPNs were synthesized on various substrate materials including silicon (Si), thermally oxidized Si (SiO2), molybdenum (Mo), nickel (Ni) and copper (Cu), nickel-chromium (NiCr) alloy and alumina ceramics (Al2O3). The mismatch between the atomic structures of sp2 honeycomb carbon networks and the substrate material is fully eliminated shortly after the synthesis initiation, namely when about 100 nm thick deposits are formed on the substrate. GPN structures synthesized on a substrate at a temperature of about 800 °C are significantly more porous in comparison to the much denser packed amorphous carbon deposits synthesized at lower temperatures. The method proposed here can potentially revolutionize the area of electrochemical energy storage by offering a single-step direct approach for the manufacture of graphene-based electrodes for non-Faradaic supercapacitors. Mass production can be achieved using this method if a roll-to-roll system is utilized.

Mode-selective chemistry on metal surfaces: The dissociative chemisorption of CH 4 on Pt(111)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Guo, Han; Jackson, Bret

A quantum approach based on an expansion in vibrationally adiabatic eigenstates is used to explore CH 4 dissociation on Pt(111). Computed sticking probabilities for molecules in the ground, 1v 3 and 2v 3, states are in very good agreement with the available experimental data, reproducing the variation in reactivity with collision energy and vibrational state. As was found in similar studies on Ni(100) and Ni(111), exciting the 1v 1 symmetric stretch of CH 4 is more effective at promoting the dissociative chemisorption of CH 4 than exciting the 1v 3 antisymmetric stretch. This behavior is explained in terms of symmetry,more » mode-softening, and nonadiabatic transitions between vibrationally adiabatic states. We find that the efficacies of the bending modes for promoting reaction are reasonably large, and similar to the 1v 3 state. The vibrational efficacies for promoting reaction on Ni(111) are larger than for reaction on Pt(111), due to the larger nonadiabatic couplings. As a result, our computed sticking probabilities are in good agreement with results from recent ab initio molecular dynamics and reactive force field studies.« less

Mode-selective chemistry on metal surfaces: The dissociative chemisorption of CH{sub 4} on Pt(111)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Guo, Han; Jackson, Bret, E-mail: jackson@chem.umass.edu

A quantum approach based on an expansion in vibrationally adiabatic eigenstates is used to explore CH{sub 4} dissociation on Pt(111). Computed sticking probabilities for molecules in the ground, 1v{sub 3} and 2v{sub 3}, states are in very good agreement with the available experimental data, reproducing the variation in reactivity with collision energy and vibrational state. As was found in similar studies on Ni(100) and Ni(111), exciting the 1v{sub 1} symmetric stretch of CH{sub 4} is more effective at promoting the dissociative chemisorption of CH{sub 4} than exciting the 1v{sub 3} antisymmetric stretch. This behavior is explained in terms of symmetry,more » mode-softening, and nonadiabatic transitions between vibrationally adiabatic states. We find that the efficacies of the bending modes for promoting reaction are reasonably large, and similar to the 1v{sub 3} state. The vibrational efficacies for promoting reaction on Ni(111) are larger than for reaction on Pt(111), due to the larger nonadiabatic couplings. Our computed sticking probabilities are in good agreement with results from recent ab initio molecular dynamics and reactive force field studies.« less

Mode-selective chemistry on metal surfaces: The dissociative chemisorption of CH 4 on Pt(111)

DOE PAGES

Guo, Han; Jackson, Bret

2016-05-13

A quantum approach based on an expansion in vibrationally adiabatic eigenstates is used to explore CH 4 dissociation on Pt(111). Computed sticking probabilities for molecules in the ground, 1v 3 and 2v 3, states are in very good agreement with the available experimental data, reproducing the variation in reactivity with collision energy and vibrational state. As was found in similar studies on Ni(100) and Ni(111), exciting the 1v 1 symmetric stretch of CH 4 is more effective at promoting the dissociative chemisorption of CH 4 than exciting the 1v 3 antisymmetric stretch. This behavior is explained in terms of symmetry,more » mode-softening, and nonadiabatic transitions between vibrationally adiabatic states. We find that the efficacies of the bending modes for promoting reaction are reasonably large, and similar to the 1v 3 state. The vibrational efficacies for promoting reaction on Ni(111) are larger than for reaction on Pt(111), due to the larger nonadiabatic couplings. As a result, our computed sticking probabilities are in good agreement with results from recent ab initio molecular dynamics and reactive force field studies.« less

The Compositional Dependence of the Microstructure and Properties of CMSX-4 Superalloys

NASA Astrophysics Data System (ADS)

Yu, Hao; Xu, Wei; Van Der Zwaag, Sybrand

2018-01-01

The degradation of creep resistance in Ni-based single-crystal superalloys is essentially ascribed to their microstructural evolution. Yet there is a lack of work that manages to predict (even qualitatively) the effect of alloying element concentrations on the rate of microstructural degradation. In this research, a computational model is presented to connect the rafting kinetics of Ni superalloys to their chemical composition by combining thermodynamics calculation and a modified microstructural model. To simulate the evolution of key microstructural parameters during creep, the isotropic coarsening rate and γ/ γ' misfit stress are defined as composition-related parameters, and the effect of service temperature, time, and applied stress are taken into consideration. Two commercial superalloys, for which the kinetics of the rafting process are selected as the reference alloys, and the corresponding microstructural parameters are simulated and compared with experimental observations reported in the literature. The results confirm that our physical model not requiring any fitting parameters manages to predict (semiquantitatively) the microstructural parameters for different service conditions, as well as the effects of alloying element concentrations. The model can contribute to the computational design of new Ni-based superalloys.

Extending Simple Network Management Protocol (SNMP) Beyond Network Management: A MIB Architecture for Network-Centric Services

DTIC Science & Technology

2007-03-01

potential of moving closer to the goal of a fully service-oriented GIG by allowing even computing - and bandwidth-constrained elements to participate...the functionality provided by core network assets with relatively unlimited bandwidth and computing resources. Finally, the nature of information is...the Department of Defense is a requirement for ubiquitous computer connectivity. An espoused vehicle for delivering that ubiquity is the Global

Modeling a Wireless Network for International Space Station

NASA Technical Reports Server (NTRS)

Alena, Richard; Yaprak, Ece; Lamouri, Saad

2000-01-01

This paper describes the application of wireless local area network (LAN) simulation modeling methods to the hybrid LAN architecture designed for supporting crew-computing tools aboard the International Space Station (ISS). These crew-computing tools, such as wearable computers and portable advisory systems, will provide crew members with real-time vehicle and payload status information and access to digital technical and scientific libraries, significantly enhancing human capabilities in space. A wireless network, therefore, will provide wearable computer and remote instruments with the high performance computational power needed by next-generation 'intelligent' software applications. Wireless network performance in such simulated environments is characterized by the sustainable throughput of data under different traffic conditions. This data will be used to help plan the addition of more access points supporting new modules and more nodes for increased network capacity as the ISS grows.

Distributed computing methodology for training neural networks in an image-guided diagnostic application.

PubMed

Plagianakos, V P; Magoulas, G D; Vrahatis, M N

2006-03-01

Distributed computing is a process through which a set of computers connected by a network is used collectively to solve a single problem. In this paper, we propose a distributed computing methodology for training neural networks for the detection of lesions in colonoscopy. Our approach is based on partitioning the training set across multiple processors using a parallel virtual machine. In this way, interconnected computers of varied architectures can be used for the distributed evaluation of the error function and gradient values, and, thus, training neural networks utilizing various learning methods. The proposed methodology has large granularity and low synchronization, and has been implemented and tested. Our results indicate that the parallel virtual machine implementation of the training algorithms developed leads to considerable speedup, especially when large network architectures and training sets are used.

Local area networking: Ames centerwide network

NASA Technical Reports Server (NTRS)

Price, Edwin

1988-01-01

A computer network can benefit the user by making his/her work quicker and easier. A computer network is made up of seven different layers with the lowest being the hardware, the top being the user, and the middle being the software. These layers are discussed.

Using E-Mail across Computer Networks.

ERIC Educational Resources Information Center

Hazari, Sunil

1990-01-01

Discusses the use of telecommunications technology to exchange electronic mail, files, and messages across different computer networks. Networks highlighted include ARPA Internet; BITNET; USENET; FidoNet; MCI Mail; and CompuServe. Examples of the successful use of networks in higher education are given. (Six references) (LRW)

Inverse targeting —An effective immunization strategy

NASA Astrophysics Data System (ADS)

Schneider, C. M.; Mihaljev, T.; Herrmann, H. J.

2012-05-01

We propose a new method to immunize populations or computer networks against epidemics which is more efficient than any continuous immunization method considered before. The novelty of our method resides in the way of determining the immunization targets. First we identify those individuals or computers that contribute the least to the disease spreading measured through their contribution to the size of the largest connected cluster in the social or a computer network. The immunization process follows the list of identified individuals or computers in inverse order, immunizing first those which are most relevant for the epidemic spreading. We have applied our immunization strategy to several model networks and two real networks, the Internet and the collaboration network of high-energy physicists. We find that our new immunization strategy is in the case of model networks up to 14%, and for real networks up to 33% more efficient than immunizing dynamically the most connected nodes in a network. Our strategy is also numerically efficient and can therefore be applied to large systems.

Defect energetics of concentrated solid-solution alloys from ab initio calculations: Ni0.5Co0.5, Ni0.5Fe0.5, Ni0.8Fe0.2 and Ni0.8Cr0.2.

PubMed

Zhao, Shijun; Stocks, G Malcolm; Zhang, Yanwen

2016-09-14

It has been shown that concentrated solid solution alloys possess unusual electronic, magnetic, transport, mechanical and radiation-resistant properties that are directly related to underlying chemical complexity. Because every atom experiences a different local atomic environment, the formation and migration energies of vacancies and interstitials in these alloys exhibit a distribution, rather than a single value as in a pure metal or dilute alloy. Using ab initio calculations based on density functional theory and special quasirandom structures, we have characterized the distribution of defect formation energy and migration barrier in four Ni-based solid-solution alloys: Ni0.5Co0.5, Ni0.5Fe0.5, Ni0.8Fe0.2, and Ni0.8Cr0.2. As defect formation energies in finite-size models depend sensitively on the elemental chemical potential, we have developed a computationally efficient method for determining it which takes into account the global composition and the local short-range order. In addition we have compared the results of our ab initio calculations to those obtained from available embedded atom method (EAM) potentials. Our results indicate that the defect formation and migration energies are closely related to the specific atoms in the structure, which further determines the elemental diffusion properties. Different EAM potentials yield different features of defect energetics in concentrated alloys, pointing to the need for additional potential development efforts in order to allow spatial and temporal scale-up of defect and simulations, beyond those accessible to ab initio methods.

Local-Area-Network Simulator

NASA Technical Reports Server (NTRS)

Gibson, Jim; Jordan, Joe; Grant, Terry

1990-01-01

Local Area Network Extensible Simulator (LANES) computer program provides method for simulating performance of high-speed local-area-network (LAN) technology. Developed as design and analysis software tool for networking computers on board proposed Space Station. Load, network, link, and physical layers of layered network architecture all modeled. Mathematically models according to different lower-layer protocols: Fiber Distributed Data Interface (FDDI) and Star*Bus. Written in FORTRAN 77.

Object-oriented Tools for Distributed Computing

NASA Technical Reports Server (NTRS)

Adler, Richard M.

1993-01-01

Distributed computing systems are proliferating, owing to the availability of powerful, affordable microcomputers and inexpensive communication networks. A critical problem in developing such systems is getting application programs to interact with one another across a computer network. Remote interprogram connectivity is particularly challenging across heterogeneous environments, where applications run on different kinds of computers and operating systems. NetWorks! (trademark) is an innovative software product that provides an object-oriented messaging solution to these problems. This paper describes the design and functionality of NetWorks! and illustrates how it is being used to build complex distributed applications for NASA and in the commercial sector.

Distinguishing humans from computers in the game of go: A complex network approach

NASA Astrophysics Data System (ADS)

Coquidé, C.; Georgeot, B.; Giraud, O.

2017-08-01

We compare complex networks built from the game of go and obtained from databases of human-played games with those obtained from computer-played games. Our investigations show that statistical features of the human-based networks and the computer-based networks differ, and that these differences can be statistically significant on a relatively small number of games using specific estimators. We show that the deterministic or stochastic nature of the computer algorithm playing the game can also be distinguished from these quantities. This can be seen as a tool to implement a Turing-like test for go simulators.

High-speed on-chip windowed centroiding using photodiode-based CMOS imager

NASA Technical Reports Server (NTRS)

Pain, Bedabrata (Inventor); Sun, Chao (Inventor); Yang, Guang (Inventor); Cunningham, Thomas J. (Inventor); Hancock, Bruce (Inventor)

2003-01-01

A centroid computation system is disclosed. The system has an imager array, a switching network, computation elements, and a divider circuit. The imager array has columns and rows of pixels. The switching network is adapted to receive pixel signals from the image array. The plurality of computation elements operates to compute inner products for at least x and y centroids. The plurality of computation elements has only passive elements to provide inner products of pixel signals the switching network. The divider circuit is adapted to receive the inner products and compute the x and y centroids.

High-speed on-chip windowed centroiding using photodiode-based CMOS imager

NASA Technical Reports Server (NTRS)

Pain, Bedabrata (Inventor); Sun, Chao (Inventor); Yang, Guang (Inventor); Cunningham, Thomas J. (Inventor); Hancock, Bruce (Inventor)

2004-01-01

A centroid computation system is disclosed. The system has an imager array, a switching network, computation elements, and a divider circuit. The imager array has columns and rows of pixels. The switching network is adapted to receive pixel signals from the image array. The plurality of computation elements operates to compute inner products for at least x and y centroids. The plurality of computation elements has only passive elements to provide inner products of pixel signals the switching network. The divider circuit is adapted to receive the inner products and compute the x and y centroids.

Extremely Scalable Spiking Neuronal Network Simulation Code: From Laptops to Exascale Computers.

PubMed

Jordan, Jakob; Ippen, Tammo; Helias, Moritz; Kitayama, Itaru; Sato, Mitsuhisa; Igarashi, Jun; Diesmann, Markus; Kunkel, Susanne

2018-01-01

State-of-the-art software tools for neuronal network simulations scale to the largest computing systems available today and enable investigations of large-scale networks of up to 10 % of the human cortex at a resolution of individual neurons and synapses. Due to an upper limit on the number of incoming connections of a single neuron, network connectivity becomes extremely sparse at this scale. To manage computational costs, simulation software ultimately targeting the brain scale needs to fully exploit this sparsity. Here we present a two-tier connection infrastructure and a framework for directed communication among compute nodes accounting for the sparsity of brain-scale networks. We demonstrate the feasibility of this approach by implementing the technology in the NEST simulation code and we investigate its performance in different scaling scenarios of typical network simulations. Our results show that the new data structures and communication scheme prepare the simulation kernel for post-petascale high-performance computing facilities without sacrificing performance in smaller systems.

Learning Universal Computations with Spikes

PubMed Central

Thalmeier, Dominik; Uhlmann, Marvin; Kappen, Hilbert J.; Memmesheimer, Raoul-Martin

2016-01-01

Providing the neurobiological basis of information processing in higher animals, spiking neural networks must be able to learn a variety of complicated computations, including the generation of appropriate, possibly delayed reactions to inputs and the self-sustained generation of complex activity patterns, e.g. for locomotion. Many such computations require previous building of intrinsic world models. Here we show how spiking neural networks may solve these different tasks. Firstly, we derive constraints under which classes of spiking neural networks lend themselves to substrates of powerful general purpose computing. The networks contain dendritic or synaptic nonlinearities and have a constrained connectivity. We then combine such networks with learning rules for outputs or recurrent connections. We show that this allows to learn even difficult benchmark tasks such as the self-sustained generation of desired low-dimensional chaotic dynamics or memory-dependent computations. Furthermore, we show how spiking networks can build models of external world systems and use the acquired knowledge to control them. PMID:27309381

Extremely Scalable Spiking Neuronal Network Simulation Code: From Laptops to Exascale Computers

PubMed Central

Jordan, Jakob; Ippen, Tammo; Helias, Moritz; Kitayama, Itaru; Sato, Mitsuhisa; Igarashi, Jun; Diesmann, Markus; Kunkel, Susanne

2018-01-01

State-of-the-art software tools for neuronal network simulations scale to the largest computing systems available today and enable investigations of large-scale networks of up to 10 % of the human cortex at a resolution of individual neurons and synapses. Due to an upper limit on the number of incoming connections of a single neuron, network connectivity becomes extremely sparse at this scale. To manage computational costs, simulation software ultimately targeting the brain scale needs to fully exploit this sparsity. Here we present a two-tier connection infrastructure and a framework for directed communication among compute nodes accounting for the sparsity of brain-scale networks. We demonstrate the feasibility of this approach by implementing the technology in the NEST simulation code and we investigate its performance in different scaling scenarios of typical network simulations. Our results show that the new data structures and communication scheme prepare the simulation kernel for post-petascale high-performance computing facilities without sacrificing performance in smaller systems. PMID:29503613

Embedding global barrier and collective in torus network with each node combining input from receivers according to class map for output to senders

DOEpatents

Chen, Dong; Coteus, Paul W; Eisley, Noel A; Gara, Alan; Heidelberger, Philip; Senger, Robert M; Salapura, Valentina; Steinmacher-Burow, Burkhard; Sugawara, Yutaka; Takken, Todd E

2013-08-27

Embodiments of the invention provide a method, system and computer program product for embedding a global barrier and global interrupt network in a parallel computer system organized as a torus network. The computer system includes a multitude of nodes. In one embodiment, the method comprises taking inputs from a set of receivers of the nodes, dividing the inputs from the receivers into a plurality of classes, combining the inputs of each of the classes to obtain a result, and sending said result to a set of senders of the nodes. Embodiments of the invention provide a method, system and computer program product for embedding a collective network in a parallel computer system organized as a torus network. In one embodiment, the method comprises adding to a torus network a central collective logic to route messages among at least a group of nodes in a tree structure.

Thermal response, catalytic activity, and color change of the first hybrid vanadate containing Bpe guest molecules.

PubMed

Fernández de Luis, Roberto; Urtiaga, M Karmele; Mesa, José L; Larrea, Edurne S; Iglesias, Marta; Rojo, Teófilo; Arriortua, María I

2013-03-04

Four isomorphic compounds with formula [{Co2(H2O)2(Bpe)2}(V4O12)]·4H2O·Bpe, CoBpe 1; [{CoNi(H2O)2(Bpe)2}(V4O12)]·4H2O·Bpe, CoNiBpe 2; [{Co0.6Ni1.4(H2O)2(Bpe)2}(V4O12)]·4H2O·Bpe, NiCoBpe 3; and [{Ni2(H2O)2(Bpe)2}(V4O12)]·4H2O·Bpe, NiBpe 4, have been obtained by hydrothermal synthesis. The crystal structures of CoBpe 1 and NiBpe 4 were determined by single-crystal X-ray diffraction (XRD). The Rietveld refinement of CoNiBpe 2 and NiCoBpe 3 XRD patterns confirms that those are isomorphic. The compounds crystallize in the P1̅ space group, exhibiting a crystal structure constructed from inorganic layers pillared by Bpe ligands. The crystal structure contains intralayer and interlayer channels, in which the crystallization water molecules and Bpe guest molecules, respectively, are located. The solvent molecules establish a hydrogen bonding network with the coordinated water molecules. Thermodiffractometric and thermogravimetric studies showed that the loss of crystallization and coordinated water molecules takes place at different temperatures, giving rise to crystal structure transformations that involve important reduction of the interlayer distance, and strong reduction of crystallinity. The IR, Raman, and UV-vis spectra of the as-synthesized and heated compounds confirm that the structural building blocks and octahedral coordination environment of the metal centers are maintained after the structural transformations. The color change and reversibility of the water molecules uptake/removal were tested showing that the initial color is not completely recovered when the compounds are heated at temperatures higher than 200 °C. The thermal evolution of the magnetic susceptibility indicates one-dimensional antiferromagnetic coupling of the metal centers at high temperatures. For NiCoBpe 3 and NiBpe 4 compounds magnetic ordering is established at low temperatures, as can be judged by the maxima observed in the magnetic susceptibilities. CoNiBpe 2 was proved as catalyst being active for cyanosilylation reactions of aldehydes.

Computer Code for Transportation Network Design and Analysis

DOT National Transportation Integrated Search

1977-01-01

This document describes the results of research into the application of the mathematical programming technique of decomposition to practical transportation network problems. A computer code called Catnap (for Control Analysis Transportation Network A...

Path scanning for the detection of anomalous subgraphs and use of DNS requests and host agents for anomaly/change detection and network situational awareness

DOE Office of Scientific and Technical Information (OSTI.GOV)

Neil, Joshua Charles; Fisk, Michael Edward; Brugh, Alexander William

A system, apparatus, computer-readable medium, and computer-implemented method are provided for detecting anomalous behavior in a network. Historical parameters of the network are determined in order to determine normal activity levels. A plurality of paths in the network are enumerated as part of a graph representing the network, where each computing system in the network may be a node in the graph and the sequence of connections between two computing systems may be a directed edge in the graph. A statistical model is applied to the plurality of paths in the graph on a sliding window basis to detect anomalousmore » behavior. Data collected by a Unified Host Collection Agent ("UHCA") may also be used to detect anomalous behavior.« less

Fluid Centrality: A Social Network Analysis of Social-Technical Relations in Computer-Mediated Communication

ERIC Educational Resources Information Center

Enriquez, Judith Guevarra

2010-01-01

In this article, centrality is explored as a measure of computer-mediated communication (CMC) in networked learning. Centrality measure is quite common in performing social network analysis (SNA) and in analysing social cohesion, strength of ties and influence in CMC, and computer-supported collaborative learning research. It argues that measuring…

The Effectiveness of Using Virtual Laboratories to Teach Computer Networking Skills in Zambia

ERIC Educational Resources Information Center

Lampi, Evans

2013-01-01

The effectiveness of using virtual labs to train students in computer networking skills, when real equipment is limited or unavailable, is uncertain. The purpose of this study was to determine the effectiveness of using virtual labs to train students in the acquisition of computer network configuration and troubleshooting skills. The study was…

Trace element control in binary Ni-25Cr and ternary Ni-30Co-30Cr master alloy castings

DOE Office of Scientific and Technical Information (OSTI.GOV)

Detrois, Martin; Jablonski, Paul D.

Electro-slag remelting (ESR) is used for control of unwanted elements in commercial alloys. This study focuses on master alloys of Ni-25Cr and Ni-30Co-30Cr, processed through a combination of vacuum induction melting (VIM) and electro-slag remelting (ESR). Minor additions were made to control tramp element levels and modify the melting characteristics. Nitrogen and sulfur levels below 10 ppm and oxygen levels below 100 ppm were obtained in the final products. The role of the alloy additions in lowering the tramp element content, the resulting residual inclusions and the melting characteristics were determined computationally and confirmed experimentally. Additions of titanium were beneficialmore » to the control of oxygen levels during VIM and nitrogen levels during ESR. Aluminum additions helped to control oxygen levels during remelting, however, aluminum pickup occurred when excess titanium was present during ESR. The usefulness of these master alloys for use as experimental remelt stock will also be discussed.« less

Metal-Metal Interactions in Heterobimetallic Complexes with Dinucleating Redox-Active Ligands.

PubMed

Broere, Daniël L J; Modder, Dieuwertje K; Blokker, Eva; Siegler, Maxime A; van der Vlugt, Jarl Ivar

2016-02-12

The tuning of metal-metal interactions in multinuclear assemblies is a challenge. Selective P coordination of a redox-active PNO ligand to Au(I) followed by homoleptic metalation of the NO pocket with Ni(II) affords a unique trinuclear Au-Ni-Au complex. This species features two antiferromagnetically coupled ligand-centered radicals and a double intramolecular d(8)-d(10) interaction, as supported by spectroscopic, single-crystal X-ray diffraction, and computational data. A corresponding cationic dinuclear Au-Ni analogue with a stronger d(8)-d(10) interaction is also reported. Although both heterobimetallic structures display rich electrochemistry, only the trinuclear Au-Ni-Au complex facilitates electrocatalytic C-X bond activation of alkyl halides in its doubly reduced state. Hence, the presence of a redox-active ligand framework, an available coordination site at gold, and the nature of the nickel-gold interaction appear to be essential for this reactivity. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Human errors and violations in computer and information security: the viewpoint of network administrators and security specialists.

PubMed

Kraemer, Sara; Carayon, Pascale

2007-03-01

This paper describes human errors and violations of end users and network administration in computer and information security. This information is summarized in a conceptual framework for examining the human and organizational factors contributing to computer and information security. This framework includes human error taxonomies to describe the work conditions that contribute adversely to computer and information security, i.e. to security vulnerabilities and breaches. The issue of human error and violation in computer and information security was explored through a series of 16 interviews with network administrators and security specialists. The interviews were audio taped, transcribed, and analyzed by coding specific themes in a node structure. The result is an expanded framework that classifies types of human error and identifies specific human and organizational factors that contribute to computer and information security. Network administrators tended to view errors created by end users as more intentional than unintentional, while errors created by network administrators as more unintentional than intentional. Organizational factors, such as communication, security culture, policy, and organizational structure, were the most frequently cited factors associated with computer and information security.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schachtl, Eva; Yoo, Jong Suk; Gutiérrez, Oliver Y.

The reaction network and elementary steps of the hydrogenation of phenanthrene are explored on parent and Ni-promoted MoS2/c-Al2O3. Two pathways were identified, i.e., Path 1: Phenanthrene _ 9,10-dihydrophenanthrene (DiHPhe)?1,2,3,4,4a,9,10,10a-octahydro-phenanthrene (asymOHPhe), and Path 2: Phenanthrene ?1,2,3,4-tetrahydrophenanthrene (TetHPhe)?1,2,3,4,5,6,7,8-octahydrophenan threne. The steps TetHPhe?asymOHPhe (hydrogenation), and DiHPhe?TetHPhe (hydrogenationisomerization) become notable at phenanthrene conversions above 20%. The reaction preferentially proceeds via Path 1 (90% selectivity) on MoS2/Al2O3. Ni promotion (Ni/(Ni + Mo) molar ratio of 0.3 at the edges on MoS2) increases the hydrogenation activity per active edge twofold and leads to 50% selectivity to both pathways. The reaction orders in H2 vary from _0.8more » on MoS2/Al2O3 to _1.2 on Ni-MoS2/Al2O3, whereas the reaction orders in phenanthrene (_0.6) hardly depend on Ni promotion. The reaction orders in H2S are zero on MoS2/Al2O3 and slightly negative on Ni-MoS2/Al2O3. DFT calculations indicate that phenanthrene is preferentially adsorbed parallel to the basal planes, while H is located at the edges perpendicular to the basal planes. Theory also suggests that Ni atoms, incorporated preferentially on the S-edges, increase the stability of hydrogenated intermediates. Hydrogenation of phenanthrene proceeds through quasi-equilibrated adsorption of the reactants followed by consecutive addition of hydrogen pairs to the adsorbed hydrocarbon. The rate determining steps for the formation of DiHPhe and TetHPhe are the addition of the first and second hydrogen pair, respectively. The concentration of SH groups (activated H at the edges) increases with Ni promotion linearly correlating the rates of Path 1 and Path 2, albeit with different functions. The enhancing effect of Ni on Path 2 is attributed to accelerated hydrogen addition to adsorbed hydrocarbons without important changes in their coverages.« less

Chemical and biological processes for multi-metal extraction from waste printed circuit boards of computers and mobile phones.

PubMed

Shah, Monal B; Tipre, Devayani R; Dave, Shailesh R

2014-11-01

E-waste printed circuit boards (PCB) of computers, mobile-phones, televisions, LX (LongXiang) PCB in LED lights and bulbs, and tube-lights were crushed to ≥250 µm particle size and 16 different metals were analysed. A comparative study has been carried out to evaluate the extraction of Cu-Zn-Ni from computer printed circuit boards (c-PCB) and mobile-phone printed circuit boards (m-PCB) by chemical and biological methods. Chemical process showed the extraction of Cu-Zn-Ni by ferric sulphate was best among the studied chemical lixiviants. Bioleaching experiments were carried out with the iron oxidising consortium, which showed that when E-waste and inoculum were added simultaneously in the medium (one-step process); 60.33% and 87.50% Cu, 75.67% and 85.67% Zn and 71.09% and 81.87% Ni were extracted from 10 g L(-1) of c-PCB and m-PCB, respectively, within 10-15 days of reaction time. Whereas, E-waste added after the complete oxidation of Fe(2+) to Fe(3+) iron containing medium (two-step process) showed 85.26% and 99.99% Cu, 96.75% and 99.49% Zn and 93.23% and 84.21% Ni extraction from c-PCB and m-PCB, respectively, only in 6-8 days. Influence of varying biogenerated Fe(3+) and c-PCB concentrations showed that 16.5 g L(-1) of Fe(3+) iron was optimum up to 100 g L(-1) of c-PCB. Changes in pH, acid consumed and redox potential during the process were also studied. The present study shows the ability of an eco-friendly process for the recovery of multi-metals from E-waste even at 100 g L(-1) printed circuit boards concentration. © The Author(s) 2014.

Documentary of MFENET, a national computer network

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shuttleworth, B.O.

1977-06-01

The national Magnetic Fusion Energy Computer Network (MFENET) is a newly operational star network of geographically separated heterogeneous hosts and a communications subnetwork of PDP-11 processors. Host processors interfaced to the subnetwork currently include a CDC 7600 at the Central Computer Center (CCC) and several DECsystem-10's at User Service Centers (USC's). The network was funded by a U.S. government agency (ERDA) to provide in an economical manner the needed computational resources to magnetic confinement fusion researchers. Phase I operation of MFENET distributed the processing power of the CDC 7600 among the USC's through the provision of file transport between anymore » two hosts and remote job entry to the 7600. Extending the capabilities of Phase I, MFENET Phase II provided interactive terminal access to the CDC 7600 from the USC's. A file management system is maintained at the CCC for all network users. The history and development of MFENET are discussed, with emphasis on the protocols used to link the host computers and the USC software. Comparisons are made of MFENET versus ARPANET (Advanced Research Projects Agency Computer Network) and DECNET (Digital Distributed Network Architecture). DECNET and MFENET host-to host, host-to-CCP, and link protocols are discussed in detail. The USC--CCP interface is described briefly. 43 figures, 2 tables.« less