Density functional theory study of mixed-phase TiO2: heterostructures and electronic properties

In this work, density functional theory calculations have been performed to study the geometric, electronic, and energetic properties of two-phase TiO2 composites built by joining two single-phase TiO2 slabs, aiming at verifying possible improvement of the photo-activities of the composites through phase separation of excitons. We find that such desired electronic properties can be determined by several factors. When both the HOMO and LUMO levels of one of the two single-phase TiO2 slabs are higher than the corresponding ones of the other, the composite may have native electronic structures with phase-separated HOMO-LUMO states, especially when the two slabs exhibit highly matched surface lattices. For those pairs of TiO2 slabs with the HOMO and LUMO levels of one phase being within the range of those of the other, though the energetically favored composite give HOMO-LUMO states within one phase, one may still be able to separate them and move the HOMO state to the interface region by destabilizing the interactions between the two slabs.

Density functional theory study of the interaction between CO and on a Pt surface:CO/Pt(111), O/Pt(111), and CO/O/Pt(111)

Ab initio total energy calculations within the Density Functional Theory framework were carried out for Pt(111), Pt(111)-p(2x2)-CO, Pt(111)-p(2x2)-O, and Pt(111)-p(2x2)-(CO+O) to provide an insight into the interaction between CO and O on metal surfaces, an important issue in CO oxidation, and also in promotion and poisoning effects of catalysis. The geometrical structures of these systems were optimized with respect to the total energy, the results of which agree with existing experimental values very well. It is found that (i) the local structures of Pt(111)-p(2x2)-(CO+O), such as the bond lengths of C-O, C-Pt, and O-Pt (chemisorbed O atom with Pt), are almost the same as that in Pt(111)-p(2x2)-CO and Pt(111)-p(2x2)-O, respectively, (ii) the total valence charge density distributions in Pt(111)-p(2x2)-(CO+O) are very similar to that in Pt(111)-p(2x2)-CO, except in the region of the chemisorbed oxygen atom, and also nearly identical to that in Pt(111)-p(2x2)-O, apart from in the region of the chemisorbed CO, and (iii) the chemisorption energy of CO on a precovered Pt(111)-p(2x2)-O and the chemisorption energy of O on a precovered Pt(111)-p(2x2)CO are almost equal to that in Pt(111)-p(2x2)-CO and Pt(111)-p(2x2)-O, respectively. These results indicate that the interaction between CO and chemisorbed oxygen on a metal surface is mainly shore range in nature. The discussions of Pt-CO and Pt-O bonding and the interaction between CO and the chemisorbed oxygen atom on Pt(111) are augmented by local densities of states and real space distributions of quantum states.

Developing management capability within a horizontal supply chain in performance measurement deployment and evolution: A Dynamic Capabilities and Goal Theory perspective

Complex collaboration in rapidly changing business environments create challenges for management capability in Utility Horizontal Supply Chains (UHSCs) involving the deploying and evolving of performance measures. The aim of the study is twofold. First, there is a need to explore how management capability can be developed and used to deploy and evolve Performance Measurement (PM), both across a UHSC and within its constituent organisations, drawing upon a theoretical nexus of Dynamic Capability (DC) theory and complementary Goal Theory. Second, to make a contribution to knowledge by empirically building theory using these constructs to show the management motivations and behaviours within PM-based DCs. The methodology uses an interpretive theory building, multiple case based approach (n=3) as part of a USHC. The data collection methods include, interviews (n=54), focus groups (n=10), document analysis and participant observation (reflective learning logs) over a five-year period giving longitudinal data. The empirical findings lead to the development of a conceptual framework showing that management capabilities in driving PM deployment and evolution can be represented as multilevel renewal and incremental Dynamic Capabilities, which can be further understood in terms of motivation and behaviour by Goal-Theoretic constructs. In addition three interrelated cross cutting themes of management capabilities in consensus building, goal setting and resource change were identified. These management capabilities require carefully planned development and nurturing within the UHSC. 

Theory and Practice of Aircraft Performance

Textbook introducing the fundamentals of aircraft performance using industry standards and examples: bridging the gap between academia and industry
•Provides an extensive and detailed treatment of all segments of mission profile and overall aircraft performance
•Considers operating costs, safety, environmental and related systems issues
•Includes worked examples relating to current aircraft (Learjet 45, Tucano Turboprop Trainer, Advanced Jet Trainer and Airbus A320 types of aircraft)
•Suitable as a textbook for aircraft performance courses

The Development and Testing of a New Version of the Cognitive Reflection Test Applying Item Response Theory (IRT)

The cognitive reflection test (CRT) is a short measure of a person's ability to resist intuitive response tendencies and to produce a normatively correct response, which is based on effortful reasoning. Although the CRT is a very popular measure, its psychometric properties have not been extensively investigated. A major limitation of the CRT is the difficulty of the items, which can lead to floor effects in populations other than highly educated adults. The present study aimed at investigating the psychometric properties of the CRT applying item response theory analyses (a two-parameter logistic model) and at developing a new version of the scale (the CRT-long), which is appropriate for participants with both lower and higher levels of cognitive reflection. The results demonstrated the good psychometric properties of the original, as well as the new scale. The validity of the new scale was also assessed by measuring correlations with various indicators of intelligence, numeracy, reasoning and decision-making skills, and thinking dispositions. Moreover, we present evidence for the suitability of the new scale to be used with developmental samples. Finally, by comparing the performance of adolescents and young adults on the CRT and CRT-long, we report the first investigation into the development of cognitive reflection.

Characterizing and Extending Answer Set Semantics using Possibility Theory

Answer Set Programming (ASP) is a popular framework for modelling combinatorial problems. However, ASP cannot be used easily for reasoning about uncertain information. Possibilistic ASP (PASP) is an extension of ASP that combines possibilistic logic and ASP. In PASP a weight is associated with each rule, whereas this weight is interpreted as the certainty with which the conclusion can be established when the body is known to hold. As such, it allows us to model and reason about uncertain information in an intuitive way. In this paper we present new semantics for PASP in which rules are interpreted as constraints on possibility distributions. Special models of these constraints are then identified as possibilistic answer sets. In addition, since ASP is a special case of PASP in which all the rules are entirely certain, we obtain a new characterization of ASP in terms of constraints on possibility distributions. This allows us to uncover a new form of disjunction, called weak disjunction, that has not been previously considered in the literature. In addition to introducing and motivating the semantics of weak disjunction, we also pinpoint its computational complexity. In particular, while the complexity of most reasoning tasks coincides with standard disjunctive ASP, we find that brave reasoning for programs with weak disjunctions is easier.