DFT studies of long-chain FAMEs: theoretical justification for determining chain length and unsaturation from experimental Raman spectra

Density functional calculations, using B3LPY/6-31G(d) methods, have been used to investigate the conformations and vibrational (Raman) spectra of a series of long-chain, saturated fatty acid methyl esters (FAMEs) with the formula CH2nO2 (n = 5-21) and two series of unsaturated FAMEs. The calculations showed that the lowest energy conformer within the saturated FAMEs is the simple (all-trans) structure and, in general, it was possible to reproduce experimental data using calculations on only the all-trans conformer. The only exception was C6H12O2, where a second low-lying conformer had to be included in order to correctly simulate the experimental Raman spectrum. The objective of the work was to provide theoretical justification for the methods that are commonly used to determine the properties of the fats and oils, such as chain length and degree of unsaturation, from experimental Raman data. Here it is shown that the calculations reproduce the trends and calibration curves that are found experimentally and also allow the reasons for the failure of what would appear to be rational measurements to be understood. This work shows that although the assumption that each FAME can simply be treated as a collection of functional groups can be justified in some cases, many of the vibrational modes are complex motions of large sections of the molecules and thus would not be expected to show simple linear trends with changes in structure, such as increasing chain length and/or unsaturation. Simple linear trends obtained from experimental data may thus arise from cancellation of opposing effects, rather than reflecting an underlying simplicity.

Reduced-complexity iterative equalization for severe time-dispersive MIMO channels

In this paper, a reduced-complexity soft-interference-cancellation minimum mean-square-error.(SIC-MMSE) iterative equalization method for severe time-dispersive multiple-input-multiple-output (MIMO) channels is proposed. To mitigate the severe time dispersiveness of the channel, a single carrier with cyclic prefix is employed, and the equalization is per-formed in the frequency domain. This simplifies the challenging problem of equalization in MIMO channels due to both the intersymbol interference (ISI) and the coantenna interference (CAI). The proposed iterative algorithm works in two stages. The first stage estimates the transmitted frequency-domain symbols using a low-complexity SIC-MMSE equalizer. The second stage converts the estimated frequency-domain symbols in the time domain and finds their means and variances to incorporate in the SIC-MMSE equalizer in the next iteration. Simulation results show the bit-/symbol-error-rate performance of the SIC-MMSE equalizer, with and without coding, for various modulation schemes.

Cooperative transmission protocol with full diversity and iterative detection

The authors propose a three-node full diversity cooperative protocol, which allows the retransmission of all symbols. By allowing multiple nodes to transmit simultaneously, relaying transmission only consumes limited bandwidth resource. To facilitate the performance analysis of the proposed cooperative protocol, the lower and upper bounds of the outage probability are first developed, and then the high signal-to-noise ratio behaviour is studied. Our analytical results show that the proposed strategy can achieve full diversity. To achieve the performance gain promised by the cooperative diversity, at the relays decode-and-forward strategy is adopted and an iterative soft-interference-cancellation minimum mean-squared error equaliser is developed. The simulation results compare the bit-error-rate performance of the proposed protocol with the non-cooperative scheme and the scheme presented by Azarian et al. ( 2005).

On the required shape corrections to the local density and generalized gradient approximations to the Kohn-Sham potentials for molecular response calculations of (hyper)polarizabilities and excitation energies

It is well known that shape corrections have to be applied to the local-density (LDA) and generalized gradient (GGA) approximations to the Kohn-Sham exchange-correlation potential in order to obtain reliable response properties in time dependent density functional theory calculations. Here we demonstrate that it is an oversimplified view that these shape corrections concern primarily the asymptotic part of the potential, and that they affect only Rydberg type transitions. The performance is assessed of two shape-corrected Kohn-Sham potentials, the gradient-regulated asymptotic connection procedure applied to the Becke-Perdew potential (BP-GRAC) and the statistical averaging of (model) orbital potentials (SAOP), versus LDA and GGA potentials, in molecular response calculations of the static average polarizability alpha, the Cauchy coefficient S-4, and the static average hyperpolarizability beta. The nature of the distortions of the LDA/GGA potentials is highlighted and it is shown that they introduce many spurious excited states at too low energy which may mix with valence excited states, resulting in wrong excited state compositions. They also lead to wrong oscillator strengths and thus to a wrong spectral structure of properties like the polarizability. LDA, Becke-Lee-Yang-Parr (BLYP), and Becke-Perdew (BP) characteristically underestimate contributions to alpha and S-4 from bound Rydberg-type states and overestimate those from the continuum. Cancellation of the errors in these contributions occasionally produces fortuitously good results. The distortions of the LDA, BLYP, and BP spectra are related to the deficiencies of the LDA/GGA potentials in both the bulk and outer molecular regions. In contrast, both SAOP and BP-GRAC potentials produce high quality polarizabilities for 21 molecules and also reliable Cauchy moments and hyperpolarizabilities for the selected molecules. The analysis for the N-2 molecule shows, that both SAOP and BP-GRAC yield reliable energies omega(i) and oscillator strengths f(i) of individual excitations, so that they reproduce well the spectral structure of alpha and S-4.(C) 2002 American Institute of Physics.

Circular Polarization Modulation for Digital Communication Systems

Conventional approaches of digital modulation schemes make use of amplitude, frequency and/or phase as modulation characteristic to transmit data. In this paper, we exploit circular polarization (CP) of the propagating electromagnetic carrier as modulation attribute which is a novel concept in digital communications. The requirement of antenna alignment to maximize received power is eliminated for CP signals and these are not affected by linearly polarized jamming signals. The work presents the concept of Circular Polarization Modulation for 2, 4 and 8 states of carrier and refers them as binary circular polarization modulation (BCPM), quaternary circular polarization modulation (QCPM) and 8-state circular polarization modulation (8CPM) respectively. Issues of modulation, demodulation, 3D symbol constellations and 3D propagating waveforms for the proposed modulation schemes are presented and analyzed in the presence of channel effects, and they are shown to have the same bit error performance in the presence of AWGN compared with conventional schemes while provide 3dB gain in the flat Rayleigh fading channel.

Log gf values for astrophysically important transitions Fe II

Aims. In a recent measurement, Meléndez & Barbuy (2009, A&A, 497, 611) report accurate log gf values for 142 important astrophysical lines with wavelengths in the range 4000 Å to 8000 Å. Their results include both solar and laboratory measurements. In this paper, we describe a theoretical study of these lines. Methods. The CIV3 structure codes, combined with our "fine-tuning" extrapolation process, are used to undertake a large-scale CI calculation involving the lowest 262 fine-structure levels belonging to the 3d4s, 3d, 3d4s, 3d4p, and 3d4s4p configurations. Results. We find that many of the 142 transitions are very weak intercombination lines. Other transitions are weak because the dominant configurations in the two levels differ by two orbitals. Conclusions. The comparison between our log gf values and the experimental values generally shows good agreement for most of these transitions, with our theoretical values agreeing slightly more closely with the solar than with the laboratory measurements. A detailed analysis of the small number of transitions for which the agreement between theory and experiment is not as good shows that such disagreements largely arise from severe cancellation due to CI mixing.

Ellerman Bombs - Evidence for Magnetic Reconnection in the Lower Solar Atmosphere

The presence of photospheric magnetic reconnection has long been thought to give rise to short and impulsive events, such as Ellerman bombs (EBs) and Type II spicules. In this article, we combine high-resolution, high-cadence observations from the Interferometric BIdimensional Spectrometer and Rapid Oscillations in the Solar Atmosphere instruments at the Dunn Solar Telescope, National Solar Observatory, New Mexico, with co-aligned Solar Dynamics Observatory Atmospheric Imaging Assembly and Hinode Solar Optical Telescope (SOT) data to observe small-scale events situated within an active region. These data are then compared with state-of-the-art numerical simulations of the lower atmosphere made using the MURaM code. It is found that brightenings, in both the observations and the simulations, of the wings of the Hα line profile, interpreted as EBs, are often spatially correlated with increases in the intensity of the Fe I λ6302.5 line core. Bipolar regions inferred from Hinode/SOT magnetic field data show evidence of flux cancellation associated, co-spatially, with these EBs, suggesting that magnetic reconnection could be a driver of these high-energy events. Through the analysis of similar events in the simulated lower atmosphere, we are able to infer that line profiles analogous to the observations occur co-spatially with regions of strong opposite-polarity magnetic flux. These observed events and their simulated counterparts are interpreted as evidence of photospheric magnetic reconnection at scales observable using current observational instrumentation.

Failed filament eruption inside a coronal mass ejection in active region 11121

Aims. We study the formation and evolution of a failed filament eruption observed in NOAA active region 11121 near the southeast
limb on November 6, 2010.
Methods. We used a time series of SDO/AIA 304, 171, 131, 193, 335, and 94 Å images, SDO/HMI magnetograms, as well as ROSA
and ISOON Hα images to study the erupting active region.
Results. We identify coronal loop arcades associated with a quadrupolar magnetic configuration, and show that the expansion and
cancellation of the central loop arcade system over the filament is followed by the eruption of the filament. The erupting filament
reveals a clear helical twist and develops the same sign of writhe in the form of inverse γ-shape.
Conclusions. The observations support the “magnetic breakout” process in which the eruption is triggered by quadrupolar reconnection
in the corona. We propose that the formation mechanism of the inverse γ-shape flux rope is the magnetohydrodynamic helical
kink instability. The eruption has failed because of the large-scale, closed, overlying magnetic loop arcade that encloses the active
region

Relay Selection for Security Enhancement in Cognitive Relay Networks

This letter proposes several relay selection policies for secure communication in cognitive decode-and-forward (DF) relay networks, where a pair of cognitive relays are opportunistically selected for security protection against eavesdropping. The first relay transmits the secrecy information to the destination,
and the second relay, as a friendly jammer, transmits the jamming signal to confound the eavesdropper. We present new exact closed-form expressions for the secrecy outage probability. Our analysis and simulation results strongly support our conclusion that the proposed relay selection policies can enhance the performance of secure cognitive radio. We also confirm that the error floor phenomenon is created in the absence of jamming.

Hybrid Millimeter-Wave Systems: A Novel Paradigm for HetNets

Heterogeneous Networks (HetNets) are known to enhance the bandwidth efficiency and throughput of wireless networks by more effectively utilizing the network resources. However, the higher density of users and access points in HetNets introduces significant inter-user interference that needs to be mitigated through complex and sophisticated interference cancellation schemes. Moreover, due to significant channel attenuation and presence of hardware impairments, e.g., phase noise and amplifier nonlinearities, the vast bandwidth in the millimeter-wave band has not been fully utilized to date. In order to enable the development of multi-Gigabit per second wireless networks, we introduce a novel millimeter-wave HetNet paradigm, termed hybrid HetNet, which exploits the vast bandwidth and propagation characteristics in the 60 GHz and 70–80 GHz bands to reduce the impact of interference in HetNets. Simulation results are presented to illustrate the performance advantage of hybrid HetNets with respect to traditional networks. Next, two specific transceiver structures that enable hand-offs from the 60 GHz band, i.e., the V-band to the 70–80 GHz band, i.e., the E-band, and vice versa are proposed. Finally, the practical and regulatory challenges for establishing a hybrid HetNet are outlined.

Secure Transmission in Cooperative Relaying Networks with Multiple Antennas

We investigate the secrecy performance of dualhop amplify-and-forward (AF) multi-antenna relaying systems over Rayleigh fading channels, by taking into account the direct link between the source and destination. In order to exploit the available direct link and the multiple antennas for secrecy improvement, different linear processing schemes at the relay and different diversity combining techniques at the destination are proposed, namely, 1) Zero-forcing/Maximal ratio combining (ZF/MRC), 2) ZF/Selection combining (ZF/SC), 3) Maximal ratio transmission/MRC (MRT/MRC) and 4) MRT/Selection combining (MRT/SC). For all these schemes, we present new closed-form approximations for the secrecy outage probability. Moreover, we investigate a benchmark scheme, i.e., cooperative jamming/ZF (CJ/ZF), where the secrecy outage probability is obtained in exact closed-form. In addition, we present asymptotic secrecy outage expressions for all the proposed schemes in the high signal-to-noise ratio (SNR) regime, in order to characterize key design parameters, such as secrecy diversity order and secrecy array gain. The outcomes of this paper can be summarized as follows: a) MRT/MRC and MRT/SC achieve a full diversity order of M + 1, ZF/MRC and ZF/SC achieve a diversity order of M, while CJ/ZF only achieves unit diversity order, where M is the number of antennas at the relay. b) ZF/MRC (ZF/SC) outperforms the corresponding MRT/MRC (MRT/SC) in the low SNR regime, while becomes inferior to the corresponding MRT/MRC (MRT/SC) in the high SNR. c) All of the proposed schemes tend to outperform the CJ/ZF with moderate number of antennas, and linear processing schemes with MRC attain better performance than those with SC.