Unraveling the performance of dispersion-corrected functionals for the accurate description of weakly bound natural polyphenols

Long-range non-covalent interactions play a key role in the chemistry of natural polyphenols. We have previously proposed a description of supramolecular polyphenol complexes by the B3P86 density functional coupled with some corrections for dispersion. We couple here the B3P86 functional with the D3 correction for dispersion, assessing systematically the accuracy of the new B3P86-D3 model using for that the well-known S66, HB23, NCCE31, and S12L datasets for non-covalent interactions. Furthermore, the association energies of these complexes were carefully compared to those obtained by other dispersion-corrected functionals, such as B(3)LYP-D3, BP86-D3 or B3P86-NL. Finally, this set of models were also applied to a database composed of seven non-covalent polyphenol complexes of the most interest.

Performance of TerraSAR-X for urban subsidence monitoring: Murcia case study

This paper presents an analysis of the performance of TerraSAR-X for subsidence monitoring in urban areas. The city of Murcia has been selected as a test-site due to its high deformation rate and the set of extensometers deployed along the city that provide validation data. The obtained results have been compared with those obtained from ERS/ENVISAT data belonging to the same period and validated with the in-situ measurements.

An approach based on Logic Forms and WordNet relationships to Textual Entailment performance

This paper outlines the approach adopted by the PLSI research group at University of Alicante in the PASCAL-2006 second Recognising Textual Entailment challenge. Our system is composed of several components. On the one hand, the first component performs the derivation of the logic forms of the text/hypothesis pairs and, on the other hand, the second component provides us with a similarity score given by the semantic relations between the derived logic forms. In order to obtain this score we apply several measures of similitude and relatedness based on the structure and content of WordNet.

Opinion and generic question answering systems: a performance analysis

The importance of the new textual genres such as blogs or forum entries is growing in parallel with the evolution of the Social Web. This paper presents two corpora of blog posts in English and in Spanish, annotated according to the EmotiBlog annotation scheme. Furthermore, we created 20 factual and opinionated questions for each language and also the Gold Standard for their answers in the corpus. The purpose of our work is to study the challenges involved in a mixed fact and opinion question answering setting by comparing the performance of two Question Answering (QA) systems as far as mixed opinion and factual setting is concerned. The first one is open domain, while the second one is opinion-oriented. We evaluate separately the two systems in both languages and propose possible solutions to improve QA systems that have to process mixed questions.

Electrochemical performance of carbon gels with variable surface chemistry and physics

This study describes the electrochemical characterization of N-doped carbon xerogels in the form of microspheres and of carbon aerogels with varied porosities and surface oxygen complexes. The interfacial capacitance of N-doped carbon xerogels decreased with increased micropore surface area as determined by N2 adsorption at −196 °C. The interfacial capacitance showed a good correlation with the areal NXPS concentration, and the best correlation with the areal concentration of pyrrolic or pyridonic nitrogen functionalities. The gravimetric capacitance decreased with greater xerogel microsphere diameter. The interfacial capacitance of carbon aerogels increased with higher percentage of porosity as determined from particle and true densities. The interfacial capacitance showed a linear relationship with the areal oxygen concentration and with the areal concentrations of CO- and CO2-evolving groups.

Electrochemical analysis of the performance of carbon supported Pd nanoparticles for direct formic acid fuel cells: from gold supported electrodes to catalyst-coated membranes

In this work carbon supported Pd nanoparticles were prepared and used as electrocatalysts for formic acid electrooxidation fuel cells. The influence of some relevant parameters such as the nominal Pt loading, the Nafion/total solids ratio as well as the Pd loading towards formic acid electrooxidation was evaluated using gold supported catalytic layer electrodes which were prepared using a similar methodology to that employed in the preparation of conventional catalyst coated membranes (CCM). The results obtained show that, for constant Pd loading, the nominal Pd loading and the Nafion percentage on the catalytic layer do not play an important role on the resulting electrocatalytic properties. The main parameter affecting the electrocatalytic activity of the electrodes seems to be the Pd loading, although the resulting activity is not directly proportional to the increased Pd loading. Thus, whereas the Pd loading is multiplied by a factor of 10, the activity is only twice which evidences an important decrease in the Pd utilization. In fact, the results obtained suggest the active layer is the outer one being clearly independent of the catalytic layer thickness. Finally, catalyst coated membranes with Pd catalyst loadings of 0.1, 0.5 and 1.2 mg cm-2 were also tested in a breathing direct formic acid fuel cell.

Fault tolerant embedded systems design by multi-objective optimization

The design of fault tolerant systems is gaining importance in large domains of embedded applications where design constrains are as important as reliability. New software techniques, based on selective application of redundancy, have shown remarkable fault coverage with reduced costs and overheads. However, the large number of different solutions provided by these techniques, and the costly process to assess their reliability, make the design space exploration a very difficult and time-consuming task. This paper proposes the integration of a multi-objective optimization tool with a software hardening environment to perform an automatic design space exploration in the search for the best trade-offs between reliability, cost, and performance. The first tool is commanded by a genetic algorithm which can simultaneously fulfill many design goals thanks to the use of the NSGA-II multi-objective algorithm. The second is a compiler-based infrastructure that automatically produces selective protected (hardened) versions of the software and generates accurate overhead reports and fault coverage estimations. The advantages of our proposal are illustrated by means of a complex and detailed case study involving a typical embedded application, the AES (Advanced Encryption Standard).

Catalytic performance of CuO/Ce0.8Zr0.2O2 loaded onto SiC-DPF in NOx-assisted combustion of diesel soot

This work presents a comparative study between the catalytic performance of the 2% CuO/ceria-zirconia powder catalyst and the same catalyst supported on silicon carbide DPF (Diesel Particulate Filter) towards NO oxidation reaction and soot combustion reaction. The ceria-zirconia catalyst was prepared by the co-precipitation method and 2 wt% copper was incorporated by the incipient wetness impregnation method. The catalyst was incorporated onto the ceramic support using a simple and organic solvent-free procedure by a simply dipping the DPF into an aqueous solution of the catalyst. The powder catalyst has been characterized using N2 adsorption at −196 °C, XRD and Raman Spectroscopy; whereas the catalytic coating morphology has been evaluated by SEM and the mechanical stability by an adherence test. Both catalyst configurations were tested for NO oxidation to NO2 and for soot combustion under NOx/O2. The results revealed that incorporation of the very active copper/ceria-zirconia catalyst onto SiC-DPF has been successfully achieved by a simple coating procedure. Furthermore, the catalytic coating has shown suitable mechanical, chemical and thermal stability. A satisfactory catalytic performance of the catalytic-coated filter was reached towards the NO oxidation reaction. Moreover, it was proved that the catalytic coating is stable and the corresponding coated DPF can be reused for several cycles of NO oxidation without a significant decrease in its activity. Finally, it was verified that the loose-contact mode is a good choice to simulate the catalytic performance of this active phase in a real diesel particulate filter.

Subclinical social anxiety and academic performance in adolescence: analysis of theoretical and practical implications

This study analyses the relationship between self-reported social anxiety and academic performance in a sample of 1,616 Spanish students (52.1% males) in compulsory secondary education, aged 12 to 16 years old. Social anxiety was assessed by the Social Phobia and Anxiety Inventory (SPAI) and academic performance was measured with school grades and failing grades. Results reveal that adolescents with social anxiety show a similar academic performance to adolescents without social anxiety. Although t tests found some significant differences in academic grades and number of failing grades, the effect size analysis showed that these differences had no empirical relevance. These findings are discussed considering the gender and grade levels and their theoretical and practical implication.

Electrochemical Performance of Hierarchical Porous Carbon Materials Obtained from the Infiltration of Lignin into Zeolite Templates

Hierarchical porous carbon materials prepared by the direct carbonization of lignin/zeolite mixtures and the subsequent basic etching of the inorganic template have been electrochemically characterized in acidic media. These lignin-based templated carbons have interesting surface chemistry features, such as a variety of surface oxygen groups and also pyridone and pyridinic groups, which results in a high capacitance enhancement compared to petroleum-pitch-based carbons obtained by the same procedure. Furthermore, they are easily electro-oxidized in a sulfuric acid electrolyte under positive polarization to produce a large amount of surface oxygen groups that boosts the pseudocapacitance. The lignin-based templated carbons showed a specific capacitance as high as 250 F g−1 at 50 mA g−1, with a capacitance retention of 50 % and volumetric capacitance of 75 F cm−3 at current densities higher than 20 A g−1 thanks to their suitable porous texture. These results indicate the potential use of inexpensive biomass byproducts, such as lignin, as carbon precursors in the production of hierarchical carbon materials for electrodes in electrochemical capacitors.

Influence of sludge retention time on filtration performance and biomass characteristics in a hollow fiber membrane bioreactor

In this study, the filtration process and the biomass characteristics in a laboratory-scale submerged membrane bioreactor (MBR) equipped with a hollow fiber (HF) microfiltration membrane were studied at different solid retention times (SRT). The MBR was fed by synthetic wastewater and the organic loading rate (OLR) was 0.5, 0.2, 0.1, and 0.08 kg COD kg VSS−1 d−1 for 10, 30, 60, and 90 days of SRT, respectively. The hydraulic retention time was 8.4 h and the permeate flux was 6 L m−2 h−1(LMH). Data analysis confirmed that at all the studied SRTs, the HF-MBR operated very good obtaining of high quality permeates. Chemical Oxygen Demand (COD) removal efficiencies were higher than 95%. The best filtration performance was reached at SRT of 30 d. On the other hand, the respirometric analysis showed that biomass was more active and there was more biomass production at low SRTs. The concentration of soluble extracellular polymeric substances (EPS) decreased with increasing SRT. A decrease of soluble EPS caused a decrease of membrane fouling rate, decreasing the frequency of chemical cleanings. The floc size decreased with SRT increasing. At high SRTs, there was more friction among particles due to the increase of the cellular density and the flocs broke decreasing their size.

Synthesis of palladium nanoparticles over graphite oxide and carbon nanotubes by reduction in ethylene glycol and their catalytic performance on the chemoselective hydrogenation of para-chloronitrobenzene

Pd nanoparticles have been synthesized over carbon nanotubes (CNT) and graphite oxide (GO) by reduction with ethylene glycol and by conventional impregnation method. The catalysts were tested on the chemoselective hydrogenation of p-chloronitrobenzene and the effect of the synthesis method and surface chemistry on their catalytic performance was evaluated. The catalysts were characterized by N2 adsorption/desorption isotherms at 77 K, TEM, powder X-ray diffraction, thermogravimetry, infrared and X-ray photoelectron spectroscopy and ICP-OES. It was observed that the synthesis of Pd nanoparticles employing ethylene glycol resulted in metallic palladium particles of smaller size compared to those prepared by the impregnation method and similar for both supports. The presence of oxygen groups on the support surface favored the activity and diminished the selectivity. It seems that ethylene glycol reacted with the surface groups of GO, this favoring the selectivity. The activity was higher over the CNT-based catalysts and both catalysts prepared by reduction in ethylene glycol were quite stable upon recycling.

Implementation Feasibility of a Digital Nervous System for the Construction Industry: For Efficient and Effective Information Management across the Project Lifecycle

The construction industry has long been considered as highly fragmented and non-collaborative industry. This fragmentation sprouted from complex and unstructured traditional coordination processes and information exchanges amongst all parties involved in a construction project. This nature coupled with risk and uncertainty has pushed clients and their supply chain to search for new ways of improving their business process to deliver better quality and high performing product. This research will closely investigate the need to implement a Digital Nervous System (DNS), analogous to a biological nervous system, on the flow and management of digital information across the project lifecycle. This will be through direct examination of the key processes and information produced in a construction project and how a DNS can provide a well-integrated flow of digital information throughout the project lifecycle. This research will also investigate how a DNS can create a tight digital feedback loop that enables the organisation to sense, react and adapt to changing project conditions. A Digital Nervous System is a digital infrastructure that provides a well-integrated flow of digital information to the right part of the organisation at the right time. It provides the organisation with the relevant and up-to-date information it needs, for critical project issues, to aid in near real-time decision-making. Previous literature review and survey questionnaires were used in this research to collect and analyse data about information management problems of the industry – e.g. disruption and discontinuity of digital information flow due to interoperability issues, disintegration/fragmentation of the adopted digital solutions and paper-based transactions. Results analysis revealed efficient and effective information management requires the creation and implementation of a DNS.

Are drawings dead? …and performance over aesthetics?

When the act of 'drawing' became what can only be called formalised, (whose growth can be said to have blossomed during the Renaissance), there developed a separation between the drawing and its procurement. Recently, David Ross Scheer, in his book ‘The Death of Drawing, Architecture in the Age of Simulation’ wrote: ‘…whereas architectural drawings exist to represent construction, architectural simulations exist to anticipate building performance.’ Meanwhile, Paolo Belardi, in his work ‘Why Architects Still Draw’ likens a drawing to an acorn, where he says: ‘It is the paradox of the acorn: a project emerges from a drawing – even from a sketch, rough and inchoate - just as an oak tree emerges from an acorn.’ He tells us that Giorgio Vasari would work late at night ‘seeking to solve the problems of perspective’ and he makes a passionate plea that this reflective process allows the concept to evolve, grow and/or develop. However, without belittling Belardi, the virtual model now needs this self-same treatment where it is nurtured, coaxed and encouraged to be the inchoate blueprint of the resultant oak tree. The model now too can embrace the creative process going through the first phase of preparation, where it focuses on the problem. The manipulation of the available material can then be incubated so that it is reasoned and generates feedback. This paper serves to align this shift in perception, methodologies and assess whether the 2D paper abstraction still has a purpose and role in today’s digital world!