Tailoring electronic and optical properties of TiO2: nanostructuring, doping and molecular-oxide interactions

Titanium dioxide is one of the most widely investigated oxides. This is due to its broad range of applications, from catalysis to photocatalysis to photovoltaics. Despite this large interest, many of its bulk properties have been sparsely investigated using either experimental techniques or ab initio theory. Further, some of TiO2's most important properties, such as its electronic band gap, the localized character of excitons, and the localized nature of states induced by oxygen vacancies, are still under debate. We present a unified description of the properties of rutile and anatase phases, obtained from ab initio state of the art methods, ranging from density functional theory (DFT) to many body perturbation theory (MBPT) derived techniques. In so doing, we show how advanced computational techniques can be used to quantitatively describe the structural, electronic, and optical properties of TiO2 nanostructures, an area of fundamental importance in applied research. Indeed, we address one of the main challenges to TiO2-photocatalysis, namely band gap narrowing, by showing how to combine nanostructural changes with doping. With this aim we compare TiO2's electronic properties for 0D clusters, 1D nanorods, 2D layers, and 3D bulks using different approximations within DFT and MBPT calculations. While quantum confinement effects lead to a widening of the energy gap, it has been shown that substitutional doping with boron or nitrogen gives rise to (meta-)stable structures and the introduction of dopant and mid-gap states which effectively reduce the band gap. Finally, we report how ab initio methods can be applied to understand the important role of TiO2 as electron-acceptor in dye-sensitized solar cells. This task is made more difficult by the hybrid organic-oxide structure of the involved systems.Comment: 32 pages, 8 figure

Syzygies of torsion bundles and the geometry of the level l modular variety over M_g

We formulate, and in some cases prove, three statements concerning the purity or, more generally the naturality of the resolution of various rings one can attach to a generic curve of genus g and a torsion point of order l in its Jacobian. These statements can be viewed an analogues of Green's Conjecture and we verify them computationally for bounded genus. We then compute the cohomology class of the corresponding non-vanishing locus in the moduli space R_{g,l} of twisted level l curves of genus g and use this to derive results about the birational geometry of R_{g, l}. For instance, we prove that R_{g,3} is a variety of general type when g>11 and the Kodaira dimension of R_{11,3} is greater than or equal to 19. In the last section we explain probabilistically the unexpected failure of the Prym-Green conjecture in genus 8 and level 2.Comment: 35 pages, appeared in Invent Math. We correct an inaccuracy in the statement of Prop 2.

Maintenance Activity, Reliability, Availability, and Related Energy Losses in Ten Operating Photovoltaic Systems up to 1.8 MW

In general, photovoltaic (PV) plants do not include components with moving parts and, as a consequence, they are wrongly considered maintenance-free. Thus, this article presents a maintenance, reliability, and availability analysis of ten PV systems, with different inverter configurations, in the context of the intermittent renewable energy source systems, including the wind farms. The first part of the analysis consists of the evaluation of reliability using failure rates from the literature. In the second part, these results are compared with data obtained from industrial maintenance reports in the years 2016-2018. Finally, the yearly energy losses and the availability of each PV plant are assessed

Use of hand diagrams in screening for ulnar neuropathy: Comparison with electrodiagnostic studies

Introduction: The objective of this study was to determine whether a hand diagram could be used to predict ulnar mononeuropathy. Methods: This was a prospective study of 117 consecutive patients referred for hand symptoms. Each subject filled out a hand diagram of symptoms and had median and ulnar sensory and motor nerve conduction studies, including ulnar conduction across the elbow. Results: The best model for predicting an ulnar mononeuropathy included hand diagram scores of definite or possible. The model had a sensitivity of 50% and specificity of 93% with an ROC area of 0.90. Conclusions: The ulnar hand diagram scoring system can be useful as a screening tool in the electrodiagnostic laboratory or for epidemiologic studies. Muscle Nerve, 2012Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/94454/1/23452_ftp.pd

Emerging giant resonant exciton induced by Ta-substitution in anatase TiO2_{2}: a tunable correlation effect

Titanium dioxide (TiO$_2$) has rich physical properties with potential implications in both fundamental physics and new applications. Up-to-date, the main focus of applied research is to tune its optical properties, which is usually done via doping and/or nano-engineering. However, understanding the role of $d$-electrons in materials and possible functionalization of $d$-electron properties are still major challenges. Herewith, within a combination of an innovative experimental technique, high energy optical conductivity, and of the state-of-the-art {\it ab initio} electronic structure calculations, we report an emerging, novel resonant exciton in the deep ultraviolet region of the optical response. The resonant exciton evolves upon low concentration Ta-substitution in anatase TiO$_{2}$ films. It is surprisingly robust and related to strong electron-electron and electron-hole interactions. The $d$- and $f$- orbitals localization, due to Ta-substitution, plays an unexpected role, activating strong electronic correlations and dominating the optical response under photoexcitation. Our results shed light on a new optical phenomenon in anatase TiO$_{2}$ films and on the possibility of tuning electronic properties by Ta substitution

Analysis of Reforming Gas Combustion in Internal Combustion Engine

Abstract The present paper deals with the study of the combustion of reforming gas in a small size Internal Combustion Engine. Therefore, mathematical models of both reforming process and internal combustion engine were implemented. In particular, steams reforming of glycerol to produce synthesis gas and spark ignition four strokes ICE were studied. The reforming process mathematical model was verified using experimental data. Synthesis gas was used to feed the ICE with different syngas and engine configuration. On the basis of the comparison with the experimental results, it is possible to state that the mathematical model is validated. Engine performance and pollutant emission evaluation was carried out using the integrated mathematical models with reference to the engine running on standard commercial fuel. The results highlight a reduction in engine performance and, at the same time a reduction of pollutant emissions in terms of CO and CO 2

energy performance of chp system integrated with citrus peel air steam gasification a comparative study

Abstract The aim of this work is to exploit the potential of residual biomass, different from the traditional wood feedstock, by thermochemical gasification process. In particular, citrus peels waste of the juice extraction process, was selected since it is a typical local Sicilian residue. The citrus peel conversion performances in air-steam gasification process were evaluated and compared with those obtained with pinewood as feedstock. Experimental activities of air-steam gasification were carried out in a bench-scale fluidized bed reactor at 1023 K, for both citrus peel and pinewood, varying the steam to biomass ratio (S/B). A simulation model of the experimental facility was developed in order to find a useful tool to realize the virtual scale-up of the system with downstream syngas utilization. The cold gas efficiency (CGE) and the net cold gas efficiency (CGE net ) were calculated to define the best gasification conditions. Results showed that using pinewood a very low reactivity can be observed, showing a very low net CGE. The highest net CGE for citrus peel was observed at S/B = 0.5, while for pinewood the addition of water did not improve the net CGE. Finally, an integration of the citrus peel gasification system with a commercial CHP unit was proposed and the efficiencies were evaluated

The subgroup identification problem for finitely presented groups

We introduce the subgroup identification problem, and show that there is a finitely presented group G for which it is unsolvable, and that it is uniformly solvable in the class of finitely presented locally Hopfian groups. This is done as an investigation into the difference between strong and weak effective coherence for finitely presented groups.Comment: 11 pages. This is the version submitted for publicatio

Verbal Communication Skills Requirements for Information Systems Professionals

The role of information systems (IS) professionals in organizations has changed through the years, from one who works mostly with technically oriented peers, to one who spends a significant amount of time interacting with people who are involved in the functional areas of the organization. In many organizations, IS professionals are assigned permanently to the user area and they are expected to not only be technically competent, but also be competent in the user\u27s area. This move of IS professionals to the functional areas necessitates that they communicate more with the functional users whose IS needs they are fulfilling. The users, on the other hand, are also required to interact and communicate more with the IS people. With the move toward distributed IS, users are becoming more involved in the specification, design and sometimes even construction of their own systems. It is therefore imperative that analysts and users be able to communicate with each other unequivocally, so that the systems are specified and developed properly. This research investigated the verbal communication skills requirements for IS practicing professionals and new university graduates. A survey was used for data collection. It was sent to IS professionals in several large organizations, that represented the industry in general. A nearly perfect response rate was achieved. The findings are useful for both IS professionals and university programs. Organizations can use the findings to identify areas of weaknesses in the skills of their IS personnel and eliminate them with continuing education. Universities can use the findings to identify skills that they may not be currently emphasizing in their curricula and make necessary adjustments