Direct observation of the gas phase reaction of the cyclohexyl radical with dioxygen using a distonic radical ion approach

Alkylperoxyl radicals are intermediates in the oxidation Of hydrocarbons. The reactive nature of these intermediates, however, has made therin elusive to direct observation and isolation. We have employed ion trap mass spectrometry to synthesize and characterize 4-carboxylatocyclohexyl radical anions ((center dot)C(6)H(10)-CO(2)(-)) and observe their reactivity in the presence of dioxygen. The resulting reaction is facile (k = 1.8 x 10(-10) cm(3) molecule(-1) s(-1) or 30% of calculated collision rate) and results in (i) the addition Of O(2) to form stabilized 4-carboxylatocyclohexylperoxyl radical anions ((center dot)OO-C(6)H(10)-CO(2)(-)), providing the first direct observation of a cyclohexylperoxyl radical, and (ii) elimination of HO(2)(center dot) and HO(center dot) radicals consistent with recent laser-induced fluorescence studies of the reaction of neutral cyclohexyl radicals with O(2). Electronic structure calculations at the B3LYP/6-31+G(d) level of theory reveal viable pathways for the observed reactions showing that formation of the peroxyl radical is exothermic by 37 kcal mol(-1) with subsequent transition states its low as -6.6 kcal mol(-1) (formation of HO(2)(center dot)) and -9.1 kcal mol(-1) (formation of HO(center dot)) with respect to the entrance channel. The combined computational and experimental data Suggest that the structures of the reaction products correspond to cyclohexenes and epoxides from HO(2)(center dot) and HO(center dot) loss, respectively, while alternative pathways leading to cyclohexanone or ring-opened isomers ate not observed, Activation of the charged peroxyl radical (center dot)OO-C(6)H(10)-CO(2)(-) by collision induced disassociation also results in the loss Of HO(2)(center dot) and HO(center dot) radicals confirming that these products are directly connected to the peroxyl radical intermediate.

Interpretation of association rules in multi-tier structures

Dealing with the large amount of data resulting from association rule mining is a big challenge. The essential issue is how to provide efficient methods for summarizing and representing meaningful discovered knowledge from databases. This paper presents a new approach called multi-tier granule mining to improve the performance of association rule mining. Rather than using patterns, it uses granules to represent knowledge that is implicitly contained in relational databases. This approach also uses multi-tier structures and association mappings to interpret association rules in terms of granules. Consequently, association rules can be quickly assessed and meaningless association rules can be justified according to these association mappings. The experimental results indicate that the proposed approach is promising

Adherence to physical activity and electronic media guidelines in Australian pre-school children

The aim of this study was to determine compliance with the National Association for Sport and Physical Education (NASPE) guideline for physical activity and American Academy of Pediatrics (AAP) recommendation for electronic media use among urban pre-school children in two large cities on the East Coast of Australia. Cross-sectional data were collected from 266 parents. Time spent using electronic media (watching television, DVDs or on the computer) and in physical activity were parent reported. The proportion who met each guideline was calculated. 56 per cent and 79% of children met the NASPE guideline on weekdays and weekends, respectively, while 73% and 70% met the AAP recommendation on weekdays and weekends, with no difference between boys and girls. A substantial minority do not meet physical activity and electronic media use recommendations, highlighting the need to better understand what factors contribute to physical activity and electronic media use among this group of pre-schoolers.

The role of perceived usefulness and attitude on electronic health record acceptance

Information and communications technologies are a significant component of the healthcare domain, and electronic health records play a major role in it. Therefore, it is important that they are accepted en masse by healthcare professionals. How healthcare professionals perceive the usefulness of electronic health records and their attitudes towards them have been shown to have significant effects on the overall acceptance in many healthcare systems around the world. This paper investigates the role of perceived usefulness and attitude on the intention to use electronic health records by future healthcare professionals using polynomial regression with response surface analysis. Results show that the relationships between these variables are more complex than predicted in prior research. The paper concludes that the properties of the above determinants must be further investigated to clearly understand: (i) their role in predicting the intention to use electronic health records; and (ii) in designing systems that are better adopted by healthcare professionals of the future.

Liquid metal/metal oxide frameworks

A new platform described as the liquid metal/metal oxide (LM/MO) framework is introduced. The constituent spherical structures of these frameworks are made of micro- to nanosized liquid metal spheres and nanosized metal oxides, combining the advantages of both materials. It is shown that the diameters of the spheres and the stoichiometry of the structures can be actively controlled. Additionally, the liquid suspension of these spheres demonstrates tuneable plasmon resonances. These spherical structures are assembled to form LM/MO frameworks which are capable of demonstrating high sensitivity towards low concentrations of heavy metal ions, and enhanced solar light driven photocalalytic activities. These demonstrations imply that the LM/MO frameworks are a suitable candidate for the development of future high performance electronic and optical devices.

Progress and challenges in the implementation of Electronic Medical Records in Saudi Arabia : a systematic review

Electronic Medical Record (EMR) systems are being implemented increasingly worldwide. Saudi Arabia is one of the developing countries that commenced implementing such systems in 1988. Whilst EMR uptake has been low in Saudi Arabia until now, a number of hospitals have implemented EMR systems successfully. This paper analyses available studies (n = 28) in the literature regarding EMR implementation in Saudi Arabia to identify the progress of EMR implementation to date and to identify the facilitators and barriers to implementation.

Privacy enhanced electronic cheque system

With the introduction of Check 21 law and the development of FSTC's echeck system, there has been an increasing usage of e-cheque conversions and acceptance among retailers, banks, and consumers. However, the current e-cheque system does not address issues concerning privacy, confidentiality, and traceability. We highlight the issues concerning the current electronic cheque system and provide a solution to overcome those drawbacks.

On governance structures for the cloud computing services and assessing their effectiveness

This research suggests information technology (IT) governance structures to manage the cloud computing services. The interest in acquiring IT resources as a utility from the cloud computing environment is gaining momentum. The cloud computing services present organizations with opportunities to manage their IT expenditure on an ongoing basis, and access to modern IT resources to innovate and manage their continuity. However, the cloud computing services are no silver bullet. Organizations would need to have appropriate governance structures and policies in place to manage the cloud computing services. The subsequent decisions from these governance structures will ensure the effective management of the cloud computing services. This management will facilitate a better fit of the cloud computing services into organizations’ existing processes to achieve the business (process-level) and the financial (firm-level) objectives. Using a triangulation approach, we suggest four governance structures for managing the cloud computing services. These structures are a chief cloud officer, a cloud management committee, a cloud service facilitation centre, and a cloud relationship centre. We also propose that these governance structures would relate directly to organizations cloud computing services-related business objectives, and indirectly to cloud computing services-related financial objectives. Perceptive field survey data from actual and prospective cloud computing service adopters suggest that the suggested governance structures would contribute directly to cloud computing-related business objectives and indirectly to cloud computing-related financial objectives.

Solitary filamentary structures and nanosecond dynamics in atmospheric-pressure plasmas driven by tailored dc pulses

Nanosecond dynamics of two separated discharge cycles in an asymmetric dielectric barrier discharge is studied using time-resolved current and voltage measurements synchronized with high-speed (∼5 ns) optical imaging. Nanosecond dc pulses with tailored raise and fall times are used to generate solitary filamentary structures (SFSs) during the first cycle and a uniform glow during the second. The SFSs feature ∼1.5 mm thickness, ∼1.9 A peak current, and a lifetime of several hundred nanoseconds, at least an order of magnitude larger than in common microdischarges. This can be used in alternating localized and uniform high-current plasma treatments in various applications.

Composition-dependent structural and electronic properties of α-(Si1−xCx)3N4

The highly unusual structural and electronic properties of the α-phase of (Si1-xCx)3N4 are determined by density functional theory (DFT) calculations using the Generalized Gradient Approximation (GGA). The electronic properties of α-(Si 1-xCx)3N4 are found to be very close to those of α-C3N4. The bandgap of α-(Si 1-xCx)3N4 significantly decreases as C atoms are substituted by Si atoms (in most cases, smaller than that of either α-Si3N4 or α-C3N4) and attains a minimum when the ratio of C to Si is close to 2. On the other hand, the bulk modulus of α-(Si1-xCx)3N 4 is found to be closer to that of α-Si3N 4 than of α-C3N4. Plasma-assisted synthesis experiments of CNx and SiCN films are performed to verify the accuracy of the DFT calculations. TEM measurements confirm the calculated lattice constants, and FT-IR/XPS analysis confirms the formation and lengths of C-N and Si-N bonds. The results of DFT calculations are also in a remarkable agreement with the experiments of other authors.

Controlled electronic transport in single-walled carbon nanotube networks : selecting electron hopping and chemical doping mechanisms

The electronic transport in both intrinsic and acid-treated single-walled carbon nanotube networks containing more than 90% semiconducting nanotubes is investigated using temperature-dependent resistance measurements. The semiconducting behavior observed in the intrinsic network is attributed to the three-dimensional electron hopping mechanism. In contrast, the chemical doping mechanism in the acid-treated network is found to be responsible for the revealed metal-like linear resistivity dependence in a broad temperature range. This effective method to control the electrical conductivity of single-walled carbon nanotube networks is promising for future nanoscale electronics, thermometry, and bolometry. © 2010 American Institute of Physics.

Structural, electronic, and optical properties of wurtzite and rocksalt InN under pressure

Structural stability, electronic, and optical properties of InN under high pressure are studied using the first-principles calculations. The lattice constants and electronic band structure are found consistent with the available experimental and theoretical values. The pressure of the wurtzite-to-rocksalt structural transition is 13.4 GPa, which is in an excellent agreement with the most recent experimental values. The optical characteristics reproduce the experimental data thus justifying the feasibility of our theoretical predictions of the optical properties of InN at high pressures.

Integrated plasma-aided nanofabrication facility: Operation, parameters, and assembly of quantum structures and functional nanomaterials

The development, operation, and applications of two configurations of an integrated plasma-aided nanofabrication facility (IPANF) comprising low-frequency inductively coupled plasma-assisted, low-pressure, multiple-target RF magnetron sputtering plasma source, are reported. The two configurations of the plasma source have different arrangements of the RF inductive coil: a conventional external flat spiral "pancake" coil and an in-house developed internal antenna comprising two orthogonal RF current sheets. The internal antenna configuration generates a "unidirectional" RF current that deeply penetrates into the plasma bulk and results in an excellent uniformity of the plasma over large areas and volumes. The IPANF has been employed for various applications, including low-temperature plasma-enhanced chemical vapor deposition of vertically aligned single-crystalline carbon nanotips, growth of ultra-high aspect ratio semiconductor nanowires, assembly of optoelectronically important Si, SiC, and Al1-xInxN quantum dots, and plasma-based synthesis of bioactive hydroxyapatite for orthopedic implants.

Effect of doping with Co and/or Cu on electronic structure and optical properties of ZnO

This paper reports on ab initio numerical simulations of the effect of Co and Cu dopings on the electronic structure and optical properties of ZnO, pursued to develop diluted magnetic semiconductors vitally needed for spintronic applications. The simulations are based upon the Perdew-Burke-Enzerh generalized gradient approximation on the density functional theory. It is revealed that the electrons with energies close to the Fermi level effectively transfer only between Cu and Co ions which substitute Zn atoms, and are located in the neighbor sites connected by an O ion. The simulation results are consistent with the experimental observations that addition of Cu helps achieve stable ferromagnetism of Co-doped ZnO. It is shown that simultaneous insertion of Co and Cu atoms leads to smaller energy band gap, redshift of the optical absorption edge, as well as significant changes in the reflectivity, dielectric function, refractive index, and electron energy loss function of ZnO as compared to the doping with either Co or Cu atoms. These highly unusual optical properties are explained in terms of the computed electronic structure and are promising for the development of the next-generation room-temperature ferromagnetic semiconductors for future spintronic devices on the existing semiconductor micromanufacturing platform.

Effect of elemental composition and size on electron confinement in self-assembled SiC quantum dots : a combinatorial approach

A high level of control over quantum dot (QD) properties such as size and composition during fabrication is required to precisely tune the eventual electronic properties of the QD. Nanoscale synthesis efforts and theoretical studies of electronic properties are traditionally treated quite separately. In this paper, a combinatorial approach has been taken to relate the process synthesis parameters and the electron confinement properties of the QDs. First, hybrid numerical calculations with different influx parameters for Si1-x Cx QDs were carried out to simulate the changes in carbon content x and size. Second, the ionization energy theory was applied to understand the electronic properties of Si1-x Cx QDs. Third, stoichiometric (x=0.5) silicon carbide QDs were grown by means of inductively coupled plasma-assisted rf magnetron sputtering. Finally, the effect of QD size and elemental composition were then incorporated in the ionization energy theory to explain the evolution of the Si1-x Cx photoluminescence spectra. These results are important for the development of deterministic synthesis approaches of self-assembled nanoscale quantum confinement structures.