988 resultados para Hartree Fock scheme correlation errors


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The present study reports a two dimensional NMR experiment which separates single quantum spectra of enantiomers from that of a racemic mixture. This is a blend of selective double quantum refocusing, for resolving couplings and chemical shift interactions along two dimensions followed by correlation of the selectively excited protons to the entire coupled spin network. The concept is solely based on the presence of distinct intra methyl dipolar couplings of different enantiomers when dissolved in chiral orienting media. The analysis of single enantiomer spectrum obtained from respective F-2 cross sections yield all the spectral information. (C) 2011 Elsevier Inc. All rights reserved.

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A low strain shear modulus plays a fundamental role in earthquake geotechnical engineering to estimate the ground response parameters for seismic microzonation. A large number of site response studies are being carried out using the standard penetration test (SPT) data, considering the existing correlation between SPT N values and shear modulus. The purpose of this paper is to review the available empirical correlations between shear modulus and SPT N values and to generate a new correlation by combining the new data obtained by the author and the old available data. The review shows that only few authors have used measured density and shear wave velocity to estimate shear modulus, which were related to the SPT N values. Others have assumed a constant density for all the shear wave velocities to estimate the shear modulus. Many authors used the SPT N values of less than 1 and more than 100 to generate the correlation by extrapolation or assumption, but practically these N values have limited applications, as measuring of the SPT N values of less than 1 is not possible and more than 100 is not carried out. Most of the existing correlations were developed based on the studies carried out in Japan, where N values are measured with a hammer energy of 78%, which may not be directly applicable for other regions because of the variation in SPT hammer energy. A new correlation has been generated using the measured values in Japan and in India by eliminating the assumed and extrapolated data. This correlation has higher regression coefficient and lower standard error. Finally modification factors are suggested for other regions, where the hammer energy is different from 78%. Crown Copyright (C) 2012 Published by Elsevier Ltd. All rights reserved.

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A Radio Frequency (RF) based digital data transmission scheme with 8 channel encoder/decoder ICs is proposed for surface electrode switching of a 16-electrode wireless Electrical Impedance Tomography (EIT) system. A RF based wireless digital data transmission module (WDDTM) is developed and the electrode switching of a EIT system is studied by analyzing the boundary data collected and the resistivity images of practical phantoms. An analog multiplexers based electrode switching module (ESM) is developed with analog multiplexers and switched with parallel digital data transmitted by a wireless transmitter/receiver (T-x/R-x) module working with radio frequency technology. Parallel digital bits are generated using NI USB 6251 card working in LabVIEW platform and sent to transmission module to transmit the digital data to the receiver end. The transmitter/receiver module developed is properly interfaced with the personal computer (PC) and practical phantoms through the ESM and USB based DAQ system respectively. It is observed that the digital bits required for multiplexer operation are sequentially generated by the digital output (D/O) ports of the DAQ card. Parallel to serial and serial to parallel conversion of digital data are suitably done by encoder and decoder ICs. Wireless digital data transmission module successfully transmitted and received the parallel data required for switching the current and voltage electrodes wirelessly. 1 mA, 50 kHz sinusoidal constant current is injected at the phantom boundary using common ground current injection protocol and the boundary potentials developed at the voltage electrodes are measured. Resistivity images of the practical phantoms are reconstructed from boundary data using EIDORS. Boundary data and the resistivity images reconstructed from the surface potentials are studied to assess the wireless digital data transmission system. Boundary data profiles of the practical phantom with different configurations show that the multiplexers are operating in the required sequence for common ground current injection protocol. The voltage peaks obtained at the proper positions in the boundary data profiles proved the sequential operation of multiplexers and successful wireless transmission of digital bits. Reconstructed images and their image parameters proved that the boundary data are successfully acquired by the DAQ system which in turn again indicates a sequential and proper operation of multiplexers as well as the successful wireless transmission of digital bits. Hence the developed RF based wireless digital data transmission module (WDDTM) is found suitable for transmitting digital bits required for electrode switching in wireless EIT data acquisition system. (C) 2011 Elsevier Ltd. All rights reserved.

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As an example of a front propagation, we study the propagation of a three-dimensional nonlinear wavefront into a polytropic gas in a uniform state and at rest. The successive positions and geometry of the wavefront are obtained by solving the conservation form of equations of a weakly nonlinear ray theory. The proposed set of equations forms a weakly hyperbolic system of seven conservation laws with an additional vector constraint, each of whose components is a divergence-free condition. This constraint is an involution for the system of conservation laws, and it is termed a geometric solenoidal constraint. The analysis of a Cauchy problem for the linearized system shows that when this constraint is satisfied initially, the solution does not exhibit any Jordan mode. For the numerical simulation of the conservation laws we employ a high resolution central scheme. The second order accuracy of the scheme is achieved by using MUSCL-type reconstructions and Runge-Kutta time discretizations. A constrained transport-type technique is used to enforce the geometric solenoidal constraint. The results of several numerical experiments are presented, which confirm the efficiency and robustness of the proposed numerical method and the control of the Jordan mode.

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We report the results of an experimental and numerical study conducted on a closed-cell aluminium foam that was subjected to uniaxial compression with lateral constraint. X-ray computed tomography was utilized to gain access into the three-dimensional (3-D) structure of the foam and some aspects of the deformation mechanisms. A series of advanced 3-D image analyses are conducted on the 3-D images aimed at characterizing the strain localization regions. We identify the morphological/geometrical features that are responsible for the collapse of the cells and the strain localization. A novel mathematical approach based on a Minkowski tensor analysis along with the mean intercept length technique were utilized to search for signatures of anisotropy across the foam sample and its evolution as a function of loading. Our results show that regions with higher degrees of anisotropy in the undeformed foam have a tendency to initiate the onset of cell collapse. Furthermore, we show that strain hardening occurs predominantly in regions with large cells and high anisotropy. We combine the finite element method with the tomographic images to simulate the mechanical response of the foam. We predict further deformation in regions where the foam is already deformed. Crown Copyright (C) 2012 Published by Elsevier Ltd. on behalf of Acta Materialia Inc. All rights reserved.

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The smooth DMS-FEM, recently proposed by the authors, is extended and applied to the geometrically nonlinear and ill-posed problem of a deformed and wrinkled/slack membrane. A key feature of this work is that three-dimensional nonlinear elasticity equations corresponding to linear momentum balance, without any dimensional reduction and the associated approximations, directly serve as the membrane governing equations. Domain discretization is performed with triangular prism elements and the higher order (C1 or more) interelement continuity of the shape functions ensures that the errors arising from possible jumps in the first derivatives of the conventional C0 shape functions do not propagate because the ill-conditioned tangent stiffness matrices are iteratively inverted. The present scheme employs no regularization and exhibits little sensitivity to h-refinement. Although the numerically computed deformed membrane profiles do show some sensitivity to initial imperfections (nonplanarity) in the membrane profile needed to initiate transverse deformations, the overall patterns of the wrinkles and the deformed shapes appear to be less so. Finally, the deformed profiles, computed through the DMS FEM-based weak formulation, are compared with those obtained through an experiment on an ultrathin Kapton membrane, wherein wrinkles form because of the applied boundary displacement conditions. Comparisons with a reported experiment on a rectangular membrane are also provided. These exercises lend credence to the feasibility of the DMS FEM-based numerical route to computing post-wrinkled membrane shapes. Copyright (c) 2012 John Wiley & Sons, Ltd.

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This paper proposes a current-error space-vector-based hysteresis controller with online computation of boundary for two-level inverter-fed induction motor (IM) drives. The proposed hysteresis controller has got all advantages of conventional current-error space-vector-based hysteresis controllers like quick transient response, simplicity, adjacent voltage vector switching, etc. Major advantage of the proposed controller-based voltage-source-inverters-fed drive is that phase voltage frequency spectrum produced is exactly similar to that of a constant switching frequency space-vector pulsewidth modulated (SVPWM) inverter. In this proposed hysteresis controller, stator voltages along alpha- and beta-axes are estimated during zero and active voltage vector periods using current errors along alpha- and beta-axes and steady-state model of IM. Online computation of hysteresis boundary is carried out using estimated stator voltages in the proposed hysteresis controller. The proposed scheme is simple and capable of taking inverter upto six-step-mode operation, if demanded by drive system. The proposed hysteresis-controller-based inverter-fed drive scheme is experimentally verified. The steady state and transient performance of the proposed scheme is extensively tested. The experimental results are giving constant frequency spectrum for phase voltage similar to that of constant frequency SVPWM inverter-fed drive.

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Background and aim of the study: The quantification of incidentally found aortic valve calcification on computed tomography (CT) is not performed routinely, as data relating to the accuracy of aortic valve calcium for estimating the severity of aortic stenosis (AS) is neither consistent nor validated. As aortic valve calcium quantification by CT is confounded by wall and coronary ostial calcification, as well as motion artifact, the ex-vivo micro-computed tomography (micro-CT) of stenotic aortic valves allows a precise measurement of the amounts of calcium present. The study aim, using excised aortic valves from patients with confirmed AS, was to determine if the amount of calcium on micro-CT correlated with the severity of AS. Methods: Each of 35 aortic valves that had been excised from patients during surgical valve replacement were examined using micro-CT imaging. The amount of calcium present was determined by absolute and proportional values of calcium volume in the specimen. Subsequently, the correlation between calcium volume and preoperative mean aortic valve gradient (MAVG), peak transaortic velocity (V-max), and aortic valve area (AVA) on echocardiography, was evaluated. Results: The mean calcium volume across all valves was 603.2 +/- 398.5 mm(3), and the mean ratio of calcium volume to total valve volume was 0.36 +/- 0.16. The mean aortic valve gradient correlated positively with both calcium volume and ratio (r = 0.72, p <0.001). V-max also correlated positively with the calcium volume and ratio (r = 0.69 and 0.76 respectively; p <0.001). A logarithmic curvilinear model proved to be the best fit to the correlation. A calcium volume of 480 mm(3) showed sensitivity and specificity of 0.76 and 0.83, respectively, for a diagnosis of severe AS, while a calcium ratio of 0.37 yielded sensitivity and specificity of 0.82 and 0.94, respectively. Conclusion: A radiological estimation of calcium amount by volume, and its proportion to the total valve volume, were shown to serve as good predictive parameters for severe AS. An estimation of the calcium volume may serve as a complementary measure for determining the severity of AS when aortic valve calcification is identified on CT imaging. The Journal of Heart Valve Disease 2012;21:320-327

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Receive antenna selection (AS) has been shown to maintain the diversity benefits of multiple antennas while potentially reducing hardware costs. However, the promised diversity gains of receive AS depend on the assumptions of perfect channel knowledge at the receiver and slowly time-varying fading. By explicitly accounting for practical constraints imposed by the next-generation wireless standards such as training, packetization and antenna switching time, we propose a single receive AS method for time-varying fading channels. The method exploits the low training overhead and accuracy possible from the use of discrete prolate spheroidal (DPS) sequences based reduced rank subspace projection techniques. It only requires knowledge of the Doppler bandwidth, and does not require detailed correlation knowledge. Closed-form expressions for the channel prediction and estimation error as well as symbol error probability (SEP) of M-ary phase-shift keying (MPSK) for symbol-by-symbol receive AS are also derived. It is shown that the proposed AS scheme, after accounting for the practical limitations mentioned above, outperforms the ideal conventional single-input single-output (SISO) system with perfect CSI and no AS at the receiver and AS with conventional estimation based on complex exponential basis functions.

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Study of hypersynchronous activity is of prime importance for combating epilepsy. Studies on network structure typically reconstruct the network by measuring various aspects of the interaction between neurons and subsequently measure the properties of the reconstructed network. In sub-sampled networks such methods lead to significant errors in reconstruction. Using rat hippocampal neurons cultured on a multi-electrode array dish and a glutamate injury model of epilepsy in vitro, we studied synchronous activity in neuronal networks. Using the first spike latencies in various neurons during a network burst, we extract various recurring spatio-temporal onset patterns in the networks. Comparing the patterns seen in control and injured networks, we observe that injured networks express a wide diversity in their foci (origin) and activation pattern, while control networks show limited diversity. Furthermore, we note that onset patterns in glutamate injured networks show a positive correlation between synchronization delay and physical distance between neurons, while control networks do not.

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We have developed a technique to measure the absolute frequencies of optical transitions by using an evacuated Rb-stabilized ring-cavity resonator as a transfer cavity. The absolute frequency of the Rb D-2 line (at 780 nm) used to stabilize the cavity is known and allows us to determine the absolute value of the unknown frequency. We study wavelength-dependent errors due to dispersion at the cavity mirrors by measuring the frequency of the same transition in the Cs D-2 line (at 852 nm) at three cavity lengths. The spread in the values shows that dispersion errors are below 30 kHz, corresponding to a relative precision of 10(-10). We give an explanation for reduced dispersion errors in the ring-cavity geometry by calculating errors due to the lateral shift and the phase shift at the mirrors, and show that they are roughly equal but occur with opposite signs. We have earlier shown that diffraction errors (due to Guoy phase) are negligible in the ring-cavity geometry compared to a linear cavity; the reduced dispersion error is another advantage. Our values are consistent with measurements of the same transition using the more expensive frequency-comb technique. Our simpler method is ideally suited for measuring hyperfine structure, fine structure, and isotope shifts, up to several hundreds of gigahertz.

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Study of hypersynchronous activity is of prime importance for combating epilepsy. Studies on network structure typically reconstruct the network by measuring various aspects of the interaction between neurons and subsequently measure the properties of the reconstructed network. In sub-sampled networks such methods lead to significant errors in reconstruction. Using rat hippocampal neurons cultured on a multi-electrode array dish and a glutamate injury model of epilepsy in vitro, we studied synchronous activity in neuronal networks. Using the first spike latencies in various neurons during a network burst, we extract various recurring spatio-temporal onset patterns in the networks. Comparing the patterns seen in control and injured networks, we observe that injured networks express a wide diversity in their foci (origin) and activation pattern, while control networks show limited diversity. Furthermore, we note that onset patterns in glutamate injured networks show a positive correlation between synchronization delay and physical distance between neurons, while control networks do not.

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This paper discusses the use of Jason-2 radar altimeter measurements to estimate the Ganga-Brahmaputra surface freshwater flux into the Bay of Bengal for the period mid-2008 to December 2011. A previous estimate was generated for 1993-2008 using TOPEX-Poseidon, ERS-2 and ENVISAT, and is now extended using Jason-2. To take full advantages of the new availability of in situ rating curves, the processing scheme is adapted and the adjustments of the methodology are discussed here. First, using a large sample of in situ river height measurements, we estimate the standard error of Jason-2-derived water levels over the Ganga and the Brahmaputra to be respectively of 0.28 m and 0.19 m, or less than similar to 4% of the annual peak-to-peak variations of these two rivers. Using the in situ rating curves between water levels and river discharges, we show that Jason-2 accurately infers Ganga and Brahmaputra instantaneous discharges for 2008-2011 with mean errors ranging from similar to 2180 m(3)/s (6.5%) over the Brahmaputra to similar to 1458 m(3)/s (13%) over the Ganga. The combined Ganga-Brahmaputra monthly discharges meet the requirements of acceptable accuracy (15-20%) with a mean error of similar to 16% for 2009-2011 and similar to 17% for 1993-2011. The Ganga-Brahmaputra monthly discharge at the river mouths is then presented, showing a marked interannual variability with a standard deviation of similar to 12500 m(3)/s, much larger than the data set uncertainty. Finally, using in situ sea surface salinity observations, we illustrate the possible impact of extreme continental freshwater discharge event on the northern Bay of Bengal as observed in 2008.

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Lattice oxygen of TiO2 is activated by the substitution of Pd ion in its lattice. Ti1-xPdxO2-x (x = 0.01-0.03) have been synthesized by solution combustion method crystallizing in anatase TiO2 structure. Pd is in +2 oxidation state and Ti is in +4 oxidation state in the catalyst. Pd is more ionic in TiO2 lattice compared to Pd in PdO. Oxygen storage capacity defined by ``amount of oxygen that is used reversibly to oxidize CO'' is as high as 5100 mu mol/g of Ti0.97Pd0.03O1.97. Oxygen is extracted by CO to CO2 in absence of feed oxygen even at room temperature which is more than 20 times compared to pure TiO2. Rate of CO oxidation is 2.75 mu mol g(-1) s(-1) at 60 degrees C over Ti0.97Pd0.03O1.97 and C2H2 gets oxidized to CO2 and H2O at room temperature. Catalyst is not poisoned on long time operation of the reactor. Such high catalytic activity is due to activated lattice oxygen created by the substitution of Pd ion as seen from first-principles density functional theory (DFT) calculations with 96 atom supercells of Ti32O64, Ti31Pd1O63, Ti30Pd2O62, and Ti29Pd3O61. The compounds crystallize in anatase TiO2 structure with Pd2+ ion in nearly square planar geometry and TiO6 octahedra are distorted by the creation of weakly bound oxygens. Structural analysis of Ti31Pd1O63 which is close to 3% Pd ion substituted TiO2 shows that oxygens associated with both Ti and Pd ions in the lattice show bond valence sum of 1.87, a low value characteristic of weak oxygen in the lattice compared to oxygens with valence 2 and above in the same lattice. Exact positions of activated oxygens have been identified in the lattice from DFT calculations.

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We consider the problem of secure communication in mobile Wireless Sensor Networks (WSNs). Achieving security in WSNs requires robust encryption and authentication standards among the sensor nodes. Severe resources constraints in typical Wireless Sensor nodes hinder them in achieving key agreements. It is proved from past studies that many notable key management schemes do not work well in sensor networks due to their limited capacities. The idea of key predistribution is not feasible considering the fact that the network could scale to millions. We prove a novel algorithm that provides robust and secure communication channel in WSNs. Our Double Encryption with Validation Time (DEV) using Key Management Protocol algorithm works on the basis of timed sessions within which a secure secret key remains valid. A mobile node is used to bootstrap and exchange secure keys among communicating pairs of nodes. Analysis and simulation results show that the performance of the DEV using Key Management Protocol Algorithm is better than the SEV scheme and other related work.