Efficiency of the Wireless Power Transfer System with Planar Coils in the Periodic and Aperiodic Systems

This article presents the results of the proposed numerical and analytical analysis of the Wireless Power Transfer System (WPT). The system consists of a transmitting surface and a receiving surface, where each of them is composed of planar spiral coils. Two WPT systems were analysed (periodic and aperiodic) considering two types of coils (circular and square). In the aperiodic system, the adjacent coils were wound in the opposite direction. The influence of the type of coils, the winding direction, the number of turns, and the distance between the coils on the efficiency of the WPT system was compared. In periodic models, higher efficiency was obtained with circular rather than square coils. The results obtained with both proposed methods were consistent, which confirmed the correctness of the adopted assumptions. In aperiodic models, for a smaller radius of the coil, the efficiency of the system was higher in the square coil models than in the circular coil models. On the other hand, with a larger radius of the coil, the efficiency of the system was comparable regardless of the coil type. When comparing both systems (periodic and aperiodic), for both circular and square coils, aperiodic models show higher efficiency values (the difference is even 57%). The proposed system can be used for simultaneous charging of many sensors (located in, e.g., walls, floors).

Bethe-Salpeter Study of the Optical Absorption of trans and cis Azobenzene-Functionalized Metal-Organic Frameworks using Molecular and Periodic Models

The optical absorption spectra of the azobenzene-functionalized metal-organic framework, PCN-123, are calculated in cis and trans configurations using the Bethe-Salpeter equation (BSE) formalism and the GW approximation using periodic and non-periodic models. In the visible, near-UV and mid-UV region the optical excitations in the MOF are associated with the azobenzene functionalities and this results in spectral features similar to the case of the gas phase azobenzene and the azo-functionalized ligand. The most noticeable difference is the significantly more intense S₁ band for cis in the MOF as compared to the free molecules which points to a faster and more complete cis→trans isomerization in the framework, with strong implications for the design of MOFs with high photoconversion efficiencies. Consistent with these findings, all the molecular models employed to represent the MOF, including the smallest, are found to yield a reasonable description of the low energy optical spectra (between 2 and 5 eV) of the periodic framework, with the exception of the stronger S₁ band of cis in the MOF, a feature that we attribute to a limitation of the fragment model to correctly represent the wavefunction of the extended framework.

Bethe-Salpeter Study of the Optical Absorption of trans and cis Azobenzene-Functionalized Metal-Organic Frameworks using Molecular and Periodic Models

The optical absorption spectra of the azobenzene-functionalized metal-organic framework, PCN-123, are calculated in cis and trans configurations using the Bethe-Salpeter equation (BSE) formalism and the GW approximation using periodic and non-periodic models. In the visible, near-UV and mid-UV region the optical excitations in the MOF are associated with the azobenzene functionalities and this results in spectral features similar to the case of the gas phase azobenzene and the azo-functionalized ligand. The most noticeable difference is the significantly more intense S₁ band for cis in the MOF as compared to the free molecules which points to a faster and more complete cis→trans isomerization in the framework, with strong implications for the design of MOFs with high photoconversion efficiencies. Consistent with these findings, all the molecular models employed to represent the MOF, including the smallest, are found to yield a reasonable description of the low energy optical spectra (between 2 and 5 eV) of the periodic framework, with the exception of the stronger S₁ band of cis in the MOF, a feature that we attribute to a limitation of the fragment model to correctly represent the wavefunction of the extended framework.

Probing the Positions of TeO Moieties in the Channels of the MoVNbTeO M1 Catalyst: A Density Functional Theory Model Study

With hybrid DFT calculations applied to periodic models of the bulk MoVNbTeO M1 catalyst, we examined how [TeO]2+ species in the hexagonal channels of this material stabilize nearby reduced metal centers. In particular, an S2(Mo) site, with adjacent [TeO]2+ moieties at both sides, is calculated to be reduced to Mo5+. The modeling study presented offers insight into how the redox behavior of V and Mo centers, a crucial aspect of the M1 catalyst for the selective partial oxidation of small hydrocarbons, may be fine-tuned via TeO moieties at various distances from the metal centers. Graphic Abstract TeO moieties in hexagonal channels, adjacent on either side of an S2(Mo) center, stabilize a gap state at the Mo center, facilitating its reduction to Mo5+.

AVALIAÇÃO DA ESTRUTURA ELETRÔNICA DA FASE MONOCLINICA DO ÓXIDO DE NIÓBIO COM BASE NO USO DE DIFERENTES FUNCIONAIS DE DENSIDADE

ASSESSMENT OF THE ELECTRONIC STRUCTURE OF THE MONOCLINIC PHASE OF NIOBIUM OXIDE BASED ON THE USE OF DIFFERENT DENSITY FUNCTIONALS. Niobium oxides, Nb2O5, are considered semiconductor materials with very attractive physical and chemical properties for applications in many areas, such as catalysis, sensors, medical, aerospace, etc. Especially, the characterization of Nb2O5-based nanostructures with monoclinic structure has received much attention in recent years. However, despite the great importance of this system, some of its fundamentals properties are still not fully understood. Hence, this work aims to apply the theoretical methodologies through Density Functional Theory (DFT) calculations in periodic models based on the use of different density functionals (like B1WC, B3PW, B3LYP, PBE0, PBESOL0, SOGGAXC, and WC1LYP) to investigate the physical and chemical properties of the monoclinic structure of Nb2O5. The band structures, energy bandgap, density of state, and vibrational properties, as well as order-disorder effects on the monoclinic structure of Nb2O5 are investigated in this study. Our theoretical results show a better agreement with experimental data for the B3LYP functional and hence lead to new perspectives on the deeper physicochemical understanding of the monoclinic Nb2O5. From these computational tools, it is possible to unravel the relations between structure and properties, which may contribute to the future development of new devices and applications based on these materials.

Multiple-Joint Pedestrian Tracking Using Periodic Models

Estimating accurate positions of multiple pedestrians is a critical task in robotics and autonomous cars. We propose a tracker based on typical human motion patterns to track multiple pedestrians. This paper assumes that the legs’ reflection and extension angles are approximately changing periodically during human motion. A Fourier series is fitted in order to describe the moving, such as describing the position and velocity of the hip, knee, and ankle. Our tracker receives the position of the ankle, knee, and hip as measurements. As a proof of concept, we compare our tracker with state-of-the-art methods. The proposed models have been validated by experimental data, the Human Gait Database (HuGaDB), and the Karlsruhe Institute of Technology and Toyota Technological Institute (KITTI) tracking benchmark. The results indicate that our tracker is able to estimate the reflection and extension angles with a precision of 90.97%. Moreover, the comparison shows that the tracking precision increases up to 1.3% with the proposed tracker when compared to a constant velocity based tracker.

ΛCDM periodic cosmology

ABSTRACT We examine the possibility that Universe expansion be made of some Λ-cold dark matter (ΛCDM) expansions repeating periodically, separated by some inflation- and radiation-dominated phases. This so-called ΛCDM periodic cosmology is motivated by the possibility that inflation and the present phase of accelerated expansion be due to the same dark energy. Then, in a phase space showing the variation of matter density parameter Ωm with respect to this of the radiation Ωr, the curve Ωm(Ωr) looks like a closed trajectory that Universe could run through forever. In this case, the end of the expansion acceleration of the ΛCDM phase is the beginning of a new inflation phase. We show that such a scenario implies the coupling of matter and/or radiation to dark energy. We consider the simplest of these ΛCDM periodic models i.e. a vacuum energy coupled to radiation. From matter domination phase to today, it behaves like a ΛCDM model, then followed by an inflation phase. But a sudden and fast decay of the dark energy into radiation periodically ends the expansion acceleration. This leads to a radiation-dominated Universe preceding a new ΛCDM type expansion. The model is constrained with Markov Chain Monte Carlo simulations using supernovae, Hubble expansion, Baryon Acoustic Oscillations (BAO), and cosmic microwave background data and fits the data as well as the ΛCDM one.

Does the seismic cycle slip toward randomness?

<p>Seismology and paleoseismology seem to be two distant sisters when we address earthquake time-interval distributions. One observation stands out; an apparent discrepancy in time-interval models, i.e. periodic to cluster, within similar tectonic context. As a departure point, we will use the Himalayan context where according to instrumental or paleoseismic catalogues, time-interval distributions are presented as Poisson to periodic. We report on a new 6000-year lake-sediment seismic record and perform statistical analyses to show that time intervals between large (M≥6.5) earthquakes are robustly described by a Poisson distribution, while second-order fluctuations imply event clustering. These patterns are calibrated against an instrumental catalogue for the entire Himalaya; we show that both catalogues are inconsistent with periodic models. Throughout this presentation, we will compare the Himalayan results with paleoseismic catalogues from three distinct tectonic settings (Indonesia, New-Zealand and Jordan). Each of them displays a close to Poisson distribution, in consonance with instrumental catalogues results. Our results imply that the occurrence of major seismic events is as uncertain as smaller events on any time scale, increasing drastically previous estimate of the seismic hazard.</p>

Impact of linker functionalization on the adsorption of nitrogen-containing compounds in HKUST-1

van der Waals density functional theory calculations are applied to investigate the adsorption of NO, NO2, NH3, C5H5N, C4H5N, and C4H4O on pristine and five X-functionalized HKUST-1 (X = CH3, CH3O, NH2, NO2, and Br) by employing periodic models.