bluuebunny/crossref_metadata_2025_split huggingface dataset:
Relay feedback‐based time domain modelling of off‐diagonal elements of linear 2‐by‐2 MIMO systems
Authors: Sujatha V. , Panda Rames C. 
Published: February 2012

AbstractA novel approach to model the off‐diagonal closed‐loop transfer function of 2‐by‐2 multi input multi output (MIMO) system in time domain using ideal as well as biased relay feedback tests are presented. Analytical expressions are derived, for transfer function models of 2‐by‐2 MIMO system having individual transfer function elements of first‐order plus dead time (FOPDT) nature, using ideal and biased relay feedback tests in time domain and have been validated on 2‐by‐2 multivariable distillation column examples from the literature as well as on coupled tanks liquid level experimental set‐up. The results show that the derived expression matches with the original undesired relay response even without approximation of time delay in the denominator of closed‐loop transfer function of 2‐by‐2 MIMO system. These analytical expressions are useful to identify unknown system parameters. © 2012 Canadian Society for Chemical Engineering
Electrical properties of dye‐doped colour tunable organic light emitting diode
Authors: Khantham Sirintra , Tunhoo Benchapol , Onlaor Korakot , Thiwawong Thutiyaporn , Nukeaw Jiti 
Published: February 2012

AbstractIn this work, we report on the electrical properties of dye‐doped colour tunable organic light‐emitting diode (OLED). The device structure is glass substrate/indium tin oxide/N,N′‐di(naphthalen‐1‐yl)‐N,N′‐diphenyl‐benzidine (NPB) 30 nm/Alq3:DCM 50 nm/Aluminum (Al) 150 nm where NPB is the hole transport layer. Alq3:DCM is the emitting layer which made of tris(8‐hydroxyquinoline) aluminium (Alq3) doped with 4‐(Dicyanomethylene)‐2‐methyl‐6‐(4‐dimethyl‐aminostyryl)‐4H‐pyran (DCM) organic dye. The influence of doping concentration has been investigated by current density–voltage measurement, luminance intensity–voltage characteristic, electroluminescence (EL) and impedance spectroscopy, respectively. The EL spectrum exhibits the shifted of peak position from green to red region. The threshold voltage of the device decreased at the low DCM doping concentration (1 wt.%), in contrast, when the increase in the doping concentrations then the threshold voltage will be increased. The highest luminance intensity and lowest turn‐on voltage of OLED can be observed at doping concentration about of 1 wt.% of DCM. The impedance characteristics of the dye‐doped OLED can be modelled by simply adopting the conventional equivalent circuit with the simple combination of resistors and capacitors network. © 2012 Canadian Society for Chemical Engineering
Non‐equilibrium molecular dynamics simulation of the thermocapillary effect
Authors: Maier Holger A. , Bopp Philippe A. , Hampe Manfred J. 
Published: February 2012

AbstractWe report on extended computer simulations of the thermocapillary effect in a model liquid biphasic mixture by employing a nonequilibrium molecular dynamics (NEMD) technique. It maintains a constant temperature gradient in the simulated system. We discuss the methodology used and report, after a careful analysis of the uncertainties inherent to such simulations, first results. The main feature is a stable roll cell convection with flows from hot to cold in the vicinity of the interfaces. This basic pattern persists in systematic variations of the temperature gradients, the size of the simulated systems and several other parameters. We thus assume to be dealing with Marangoni flows (thermocapillary effect) at the microscopic level. © 2012 Canadian Society for Chemical Engineering
Redox‐Active, Dinuclear Sandwich Compounds [Cp*Fe(μ‐L)FeCp*] (L = Naphthalene and Anthracene)
Authors: Schnöckelborg Eva‐Maria , Hartl František , Langer Thorsten , Pöttgen Rainer , Wolf Robert 
Published: February 2012

AbstractAlthough there has been much interest in the chemistry of bimetallic transition metal complexes, compounds with naphthalene or anthracene as bridging ligands are still rare. In this article, we describe the synthesis of the homodinuclear iron complexes [Cp*Fe(μ‐η4:η4‐L)FeCp*] (1: L = C10H8, 2: L = C14H10; Cp* = η5‐C5Me5). The complexes were characterized by 1H and 13C{1H} NMR, UV/Vis, and 57Fe Mössbauer spectroscopy, and their molecular structures were determined by X‐ray crystallography. Both complexes are diamagnetic as a result of the strong magnetic coupling of the 17e FeI centers mediated by the polyarene bridge. An analysisof the redox behavior of 1 and 2 by cyclic voltammetry andUV/Vis spectroelectrochemistry shows that the complexes can be oxidized reversibly in two well‐separated one‐electron steps to the monocation [Cp*Fe(μ‐L)FeCp*]+ and the dication [Cp*Fe(μ‐L)FeCp*]2+. The reduction to the monoanion [Cp*Fe(μ‐L)FeCp*]– was also observed.
Copper‐Mediated One‐Pot Access to Benzo[b][1,4]thiazines from 2‐N‐Sulfonylaminoaryl Disulfides
Authors: Viglianisi Caterina , Bonaccorsi Paola , Simone Lavinia , Nassini Lucia , Menichetti Stefano 
Published: February 2012

Abstract2‐N‐Sulfonylaminoaryl disulfides can be converted into the corresponding benzo[b][1,4]thiazines in one pot when reacted with an electron‐rich alkene in the presence of a base and a substoichiometric amount of a copper salt. Depending upon the reaction conditions, and in particular the copper salt used, we observed the concurrent formation of variable amounts of the corresponding benzo[b][1,4]thiazine S‐oxides that are not the result of a post‐oxidation reaction. The overall procedure can provide simple access to benzo[b]thiazines or thiazine S,S‐dioxides by sequential reduction or oxidation of the crude reaction mixtures.
Oxidation of 6‐Benzylaminopurine‐Copper(I) Complex on Pencil Graphite Electrode
Authors: Serrano Núria , Alberich Arístides , Trnkova Libuse 
Published: February 2012

AbstractA voltammetric study of the 6‐benzylaminopurine (BAP)/Cu(I) system is performed. BAP is an adenine‐type cytokinin that elicits cell division in plants and presents antitumor activity when forming complexes with different transition metal ions as copper(I). In the frame of this research field, an analysis of linear sweep voltammetry (LSV), adsorptive stripping voltammetry (AdSV), and elimination voltammetry with linear scan (EVLS) data obtained with a pencil graphite electrode (PeGE), allows us to propose the stoichiometry of the possible complexes formed and the mechanism for total electrode reactions of the BAP/Cu(I) system.
How can DG solar be made viable more quickly?
Authors: Stevens Graham 
Published: February 2012

AbstractCurrently distributed generation (DG) solar power is more expensive than fossil fuel sources. Nevertheless, its use has been mandated through renewable portfolio standards (RPS) programs at many utilities; other portions of RPS programs mandate large utility‐scale ground mount solar fields. This article considers the technical and economic drivers and barriers to large‐scale implementation of distributed photovoltaics (PV), and presents some suggestions of how the viability of DG solar power can be accelerated. Combined with current developments and trajectories, these cost‐reduction strategies have the potential to reduce solar costs to be competitive with coal and possibly natural gas over the next 5–10 years.
Electric regulation: Future of the electric vehicle charging stations
Authors: Bowden Nicholas S. 
Published: February 2012

AbstractIn my January 2012 column, “Future of the Electric Vehicle,” I asserted that a lack of strong consumer demand, whether for the sake of preference or due to lack of information, is the most serious of several barriers to the substitution of electric for internal combustion automobiles. The argument focused on the historical development of automobile transportation in the United States with focus on technology and political economy. The lack of charging infrastructure was mentioned as another primary barrier to the electric vehicle's ability to compete.
Dynamic changes of ICA‐derived EEG functional connectivity in the resting state
Authors: Chen Jean‐Lon , Ros Tomas , Gruzelier John H. 
Published: February 2012

AbstractAn emerging issue in neuroscience is how to identify baseline state(s) and accompanying networks termed “resting state networks” (RSNs). Although independent component analysis (ICA) in fMRI studies has elucidated synchronous spatiotemporal patterns during cognitive tasks, less is known about the changes in EEG functional connectivity between eyes closed (EC) and eyes open (EO) states, two traditionally used baseline indices. Here we investigated healthy subjects (n = 27) in EC and EO employing a four‐step analytic approach to the EEG: (1) group ICA to extract independent components (ICs), (2) standardized low‐resolution tomography analysis (sLORETA) for cortical source localization of IC network nodes, followed by (3) graph theory for functional connectivity estimation of epochwise IC band‐power, and (4) circumscribing IC similarity measures via hierarchical cluster analysis and multidimensional scaling (MDS). Our proof‐of‐concept results on alpha‐band power demonstrate five statistically clustered groups with frontal, central, parietal, occipitotemporal, and occipital sources. Importantly, during EO compared with EC, graph analyses revealed two salient functional networks with frontoparietal connectivity: a more medial network with nodes in the mPFC/precuneus which overlaps with the “default‐mode network” (DMN), and a more lateralized network comprising the middle frontal gyrus and inferior parietal lobule, coinciding with the “dorsal attention network” (DAN). Furthermore, a separate MDS analysis of ICs supported the emergence of a pattern of increased proximity (shared information) between frontal and parietal clusters specifically for the EO state. We propose that the disclosed component groups and their source‐derived EEG functional connectivity maps may be a valuable method for elucidating direct neuronal (electrophysiological) RSNs in healthy people and those suffering from brain disorders. Hum Brain Mapp, 2013. © 2012 Wiley Periodicals, Inc.
Nutrient export via overland flow from a cultivated field of an Ultisol in southern China
Authors: Wei Linhong , Cheng Xunqiang , Cai Yuanfeng 
Published: February 2012

AbstractUnderstanding the influence of complex interactions among hydrological factors, soil characteristics and biogeochemical functions on nutrient dynamics in overland flow is important for efficiently managing agricultural nonpoint pollution. Experiments were conducted to assess nutrient export from Ultisol soils in the Sunjia catchment, Jiangxi province, southern China, between 2003 and 2005. Four plots were divided into two groups: two peanut plots and two agroforestry (peanut intercropped with citrus) plots. During the study period, we collected water samples for chemical analyses after each rainfall event that generated overland flow to assess nutrient export dynamics.The concentrations of potassium (K) and nitrate‐N (NO3––N) in overland flow were higher during the wetting season (winter and early spring). This reflects the solubility of K and NO3––N, the accumulation of NO3––N during the dry season and an increase in desorption processes and mixing with pre‐event water caused by prolonged contact with soil in areas with long‐duration, low‐intensity rainfall. In contrast, concentrations of total nitrogen (TN) and total phosphorus (TP) were higher during the wet season (late March to early July) and during the dry season (mid‐July to the end of September or early October). This was due to the interaction between specific hydrological regimes, the properties of the Ultisol and particulate transport processes. Variations in nutrient concentrations during storm events further identified that event water was the dominant source of total nitrogen and total phosphorus, and pre‐event water was the dominant source of NO3––N. In addition, the results obtained for the different land uses suggest that agroforestry practices reduce nutrient loss via overland flow. Copyright © 2012 John Wiley & Sons, Ltd.
Accurate Computation of Structures and Strain Energies of Cyclophanes with Modern DFT Methods
Authors: Grimme Stefan , Mück‐Lichtenfeld Christian 
Published: February 2012

AbstractFour contemporary density functionals of meta‐GGA, hybrid‐GGA, meta‐GGA‐hybrid, and double‐hybrid type connected with two versions of our recent dispersion correction (DFT‐D3) are tested for the description of the geometric and electronic structures of typical cyclophanes. Strain energies (SE) as well as aromatic interaction energies (AIE) are considered. The systems [2.2]para‐ and [2.2]metacyclophane, [2.2.2.2.2.2]cyclophane, [2.2]paracyclonaphthane, [2.2](9,10)anthracenophane, and [2.2](1,4)anthracenophane are investigated. Computed structures are compared to experimental X‐ray data. For the three smallest cyclophanes, accurate CCSD(T)/CBS reference SE and AIE values are computed to assess the accuracy of the DFT methods. It is found that medium‐range dispersion (correlation) effects are important for all cyclophanes. Dispersion corrections in the Becke–Johnson damping (BJ) variant of the DFT‐D3 method provide the most accurate results. The best density functionals yield relative (strain) energies accurate to within about 5–10 %. Inter‐ring distances can be computed very accurately with errors less than about 0.003 Å while, for example, uncorrected B3LYP yields large average errors of almost 0.1 Å for this property. The PW6B95‐D3(BJ) and TPSS‐D3(BJ) general purpose quantum chemical methods overall perform best and can be recommended also for studies of cyclophanes. The strain energies are partitioned to chemically meaningful components and the effect of the crystal environment is discussed.
Differences in suprathreshold heat pain responses and self‐reported sleep quality between patients with temporomandibular joint disorder and healthy controls
Authors: Ribeiro‐Dasilva M.C. , Goodin B.R. , Fillingim R.B. 
Published: February 2012

AbstractThe purpose of this study was to examine differences in heat pain threshold (HPTh) and heat pain tolerance (HPTo) between temporomandibular joint disorder (TMJD) patients and healthy controls. Using suprathreshold heat pain, this study also examined between‐group (i.e. TMJD vs. healthy controls) differences in hyperalgesia and temporal summation (TS) of heat pain. Lastly, whether between‐group differences in these heat pain outcomes were mediated by self‐reported sleep quality was also tested. A total of 119 participants (41% TMJD) completed the current study. HPTh and HPTo responses were assessed at the ventral forearm with an ascending method of limits, while hyperalgesia and TS responses were assessed at the dorsal forearm at temperatures of 46, 48 and 50 °C. Prior to completion of heat pain procedures, participants completed the Pittsburgh Sleep Quality Index. Significant between‐group differences in HPTh and HPTo were not observed. TMJD patients demonstrated significantly greater hyperalgesia than healthy controls at 46 °C only, but there were no differences for TS. Furthermore, TMJD patients reported significantly poorer sleep quality compared with healthy controls. Data analysis revealed a significant simple mediation effect whereby the presence of TMJD was strongly associated with poorer self‐reported sleep quality, which, in turn, was related to enhanced hyperalgesia at 46 °C. These findings support the hypothesis that the thermal hyperalgesia demonstrated by TMJD patients may be related to poor quality of their self‐reported sleep. The ability of interventions that improve sleep quality to also affect pain sensitivity is currently the topic of ongoing investigation.
A density functional theory investigation on the mechanism and kinetics of dimethyl carbonate formation on Cu2O catalyst
Authors: Zhang Riguang , Song Luzhi , Wang Baojun , Li Zhong 
Published: February 2012

AbstractA theoretical analysis about the mechanism and kinetics of dimethyl carbonate (DMC) formation via oxidative carbonylation of methanol on Cu2O catalyst is explored using periodic density functional calculations, both in gas phase and in solvent. The effect of solvent is taken into account using the conductor‐like screening model. The calculated results show that CO insertion to methoxide species to produce monomethyl carbonate species is the rate‐determining step, the corresponding activation barrier is 161.9 kJ mol−1. Then, monomethyl carbonate species reacts with additional methoxide to form DMC with an activation barrier of 98.8 kJ mol−1, above reaction pathway mainly contributes to the formation of DMC. CO insertion to dimethoxide species to form DMC is also considered and analyzed, the corresponding activation barrier is 308.5 kJ mol−1, suggesting that CO insertion to dimethoxide species is not competitive in dynamics in comparison with CO insertion to methoxide species. The solvent effects on CO insertion to methoxide species involving the activation barriers suggest that the rate‐determining step can be significantly affected by the solvent, 70.2 kJ mol−1 in methanol and 63.9 kJ mol−1 in water, which means that solvent effect can reduce the activation barrier of CO insertion to methoxide species and make the reaction of CO insertion to methoxide in solvents much easier than that in gas phase. Above calculated results can provide good theoretical guidance for the mechanism and kinetics of DMC formation and suggest that solvent effect can well improve the performance of DMC formation on Cu2O catalyst in a liquid‐phase slurry. © 2012 Wiley Periodicals, Inc.
A theoretical investigation of the interaction between substituted carbonyl derivatives and water: Open or cyclic complexes?
Authors: Chandra Asit K. , Zeegers‐Huyskens Thérèse 
Published: February 2012

AbstractThe structures and binding energies of complexes between substituted carbonyl bases and water are the B3LYP/6‐311++G(d,p) computational level. The calculations also include the proton affinity (PA) of the O of the CO group, the deprotonation enthalpies (DPE) of the CH bonds along a natural bond orbital analysis. The calculations reveal that stable open CO···HwOwas well as cyclic CH···OwHw···OC complexes are formed. The binding energies for the open complexes are linearly related to the PAs, whereas the binding energies for the cyclic complexes depend on both the PA and DPE. Different indicators of hydrogen bonds strength such as electron charge density, intramolecular and intermolecular hyperconjugation energy, occupation of orbitals, and charge transfer show significant differences between open and cyclic complexes. The contraction of the CH bond of the formyl group and the corresponding blue shift of the ν(CH) vibration are explained by the classicaltranslone pair effect. In contrast, the elongation or contraction of the CH3group involved in the interaction with water results from the variation of the orbital interaction energies from the σ(CH) bonding orbital to the σ* and π* antibonding orbitals of the CO group. The resulting blue or red shifts of the ν(CH3) vibrations are calculated in the partially deuterated isotopomers. © 2012 Wiley Periodicals, Inc.
Comparative study of statistical and artificial neural network's methodologies for deriving global solar radiation from NOAA satellite images
Authors: Rahimikhoob A. , Behbahani S. M. R. , Banihabib M. E. 
Published: February 2012

AbstractThe use of satellite data to estimate global solar radiation (G) at ground level has become an effective way for a large area with high spatial and temporal resolution. The statistical approach is a widely applied procedure for this task. The first objective of this study was to examine the potential of this approach for deriving instantaneous G from NOAA–AVHRR satellite data for the atmosphere of semi‐arid environment of Iran. The second objective was to apply artificial neural network (ANN) to the estimation of G from advanced very high resolution radiometer (AVHRR) images. A Comparison between these two methods was the last objective of this study. A total of 661 images of NOAA–AVHRR level 1b, covering the area of this study were collected from the Satellite Active Archive of NOAA. The results demonstrated that the use of ANN model gave better estimates than the statistical technique. Root mean square error and R2 for the comparison between observed and estimated G for the tested data using the proposed ANN model are 56.95 W m−2 and 0.90, respectively. For the statistical approach method these values are 68.33 W m−2 and 0.86. Copyright © 2012 Royal Meteorological Society
Influence of large‐scale climate modes on daily synoptic weather types over New Zealand
Authors: Jiang Ningbo , Griffiths Georgina , Lorrey Andrew 
Published: February 2012

AbstractThis article examines the influence of El Niño Southern Oscillation (ENSO), Southern Annular Mode (SAM) and Interdecadal Pacific Oscillation (IPO) on the synoptic weather types over New Zealand. The effects of ENSO (indicated by the Southern Oscillation Index, SOI), SAM and IPO on the occurrence of synoptic types are estimated in a holistic framework using the maximum likelihood method via applications of generalized linear models, both annually and by seasons. The average within‐class variations in the intensity and air‐mass characteristics (as expressed in the Auckland Airport meteorological variables) of synoptic systems were examined for individual types at the annual level. The results show that ENSO, SAM and IPO have significant effects on the probability of occurrence and to lesser degree the intensity and air‐mass characteristics of some synoptic types. The effects vary considerably with seasons, synoptic types and phases of SOI, SAM and IPO and it is the confounding effects of different large‐scale modes that lead to the observed changes in the type frequencies. The findings, with respect to ENSO and SAM in all cases and for IPO at the seasonal level, are in good agreement with the literature. However, the annual changes in type frequencies associated with the 1976/1977 IPO phase shift do not support the observed changes in the strength of anomalous southwesterly windflows over New Zealand, and the influence of the recent negative IPO phase also appears different from what we expect based on the existing research. It appears that the interaction between IPO and ENSO is important for understanding the observed climatic effects of IPO on New Zealand's weather and climate. This aspect deserves further attention in future studies. The findings from this work have important methodological and practical implications for New Zealand climate research. Copyright © 2012 Royal Meteorological Society
Conductive Hydrogels: Mechanically Robust Hybrids for Use as Biomaterials
Authors: Green Rylie A. , Hassarati Rachelle T. , Goding Josef A. , Baek Sungchul , Lovell Nigel H. , Martens Penny J. , Poole‐Warren Laura A. 
Published: February 2012

AbstractA hybrid system for producing conducting polymers within a doping hydrogel mesh is presented. These conductive hydrogels demonstrate comparable electroactivity to conventional conducting polymers without requiring the need for mobile doping ions which are typically used in literature. These hybrids have superior mechanical stability and a modulus significantly closer to neural tissue than materials which are commonly used for medical electrodes. Additionally they are shown to support the attachment and differentiation of neural like cells, with improved interaction when compared to homogeneous hydrogels. The system provides flexibility such that biologic incorporation can be tailored for application. magnified image