Miracle-dz/UniFAR-FTUs huggingface dataset:
Effect of Polarisation Functions on to Errors of Ab-initio Calculations for Ibuprofen

Computational algorithms, which aimed to solve quantum mechanical equations for molecules, usually produces more errors about the bonds which involves Hydrogens, than the others. Actually this fact is more or less expected, due to unique properties of Hydrogen atoms, such as carrying just single electron for making bonds with other atoms. Computational approaches, unlike the analogue solutions, usually neglect many parameters, under some reasonable assumptions of course, to reduce complexity of quantum systems to some computable ranges. Actually all practical quantum computations can be considered as managing the “neglecting process”, by keeping the balance between reduced complexity and acceptable correctness. Polarisation is one of those parameters that usually neglected, for quantum molecular computations about molecules. On the other hand, Hydrogen has a serious capability of being strongly polarised, due to possibility of existence of semi or fully naked protons, when it constructs a bond structure. Within this point of view, it is needed to analyse the effect of adding polarisation functions, on to calculation errors, especially for hydrogens, by hoping to reduce big calculation errors about them. Here, we added polarisation functions to optimisation calculations of ibuprofen molecule, to see the effect of polarisation functions to the errors of computed bond lengths. We have compared the results to X-RAY data. Finally it is concluded that, more polarisation function reduces the calculation errors, but it is not worth to increased computational costs.
Toward an Empirical Theory of Pulsar Emission. VI. The Geometry of the Conal Emission Region

This paper presents an empirical analysis of the geometry of the conal emission region for a total population of some 150 pulsars for which an adequate body of observations now exists. It continues the analysis begun in a previous paper that explored the geometry of the core emission region and provided a means of estimating the angle α between the rotation and magnetic axes of pulsars with core components. The various pulsars are thus divided into groups according to their morphological classification, and those species that have core components are treated first. Special consideration is given to the five-component (M) class and to those other, entirely conal species which are closely related to it, the conal triple (cT) and the conal quadruple (cQ)
Electroconvulsive Therapy: Current Clinical Standards

symptoms have existed since the early 1900s. They were developed in response to the observation that patients who suffered from endogenous seizures demonstrated relief from psychiatric symptoms. Although most of these methods were abandoned because of high rates of morbidity and mortality, the use of electrically induced controlled seizure activity to treat psychiatric disorders continued to attract attention. Over the years, ongoing refinements in the method of administrating electroconvulsive therapy (ECT) have included: • Optimization of the dosing and localization of electrical charge; • Use of anesthesia; and • Psychiatric and medical screening of patients to assess their appropriateness for treatment and to anticipate potential adverse events. As a result, ECT has become one of the safest and most broadly effective treatments, particularly for major depressive disorder (MDD). We discuss the indications for ECT, describe its administration, outline its important side effects and issues related to screening for medical risk, and review recent advances.
Controlling the photoluminescence spectra of porous nc-Si–SiOx structures by vapor treatment

The effect of HF and H2O2 vapor treatment on the spectral composition and intensity of photoluminescence (PL) in porous oblique deposited nc-Si–SiOx structures have been studied using FTIR, electron-spin resonance (EPR) and PL measurements. As a result of HF vapor treatment, considerable PL intensity growth and blueshift of PL peak position are observed. It is suggested that the evolution of the PL spectra in HF vapor-treated samples can be attributed to selective-etching-induced decrease in Si nanoparticle dimensions and to passivation of Si dangling bonds (that are nonradiative recombination trap states) by hydrogen and oxygen. Additional treatment in H2O2 vapor results in additional nc-Si surface oxidation and reduction of nc-Si size. The possibility to control the PL characteristics (peak position and intensity) of the porous nc-Si–SiOx structures in a wide range by above treatments is shown.
GENES DIFFERENTIALLY EXPRESSED BY Mycobacterium tuberculosis AFTER EXPOSURE TO RUTHENIUM PHOSPHINIC COMPOUND AND ISONIAZID

1Postgraduate Program in Health Science, State University of Maringá, 87020-900, Maringá, Paraná, Brazil. 2Department of Clinical Analysis and Biomedicine, State University of Maringá, 87020-900, Maringá, Paraná, Brazil. 3Department of Chemistry, Federal University of São Carlos, 13561-901, São Carlos, São Paulo, Brazil. 4School of Pharmaceutical Science, São Paulo State University, 14800-901, Araraquara, São Paulo, Brazil. 5Faculty of Pharmaceutical Sciences, University of São Paulo, 05508-900, São Paulo, Brazil. *Corresponding Author: Emailrfressatticardoso@gmail.com
Impulsivity and Internet Gambling: What is the Link? A Preliminary Study

Introduction: Pathologic gambling is defined in the Diagnostic and Statistical Manual of Mental Disorders (DSM-IV) as an impulsive control disorder. However, recent studies have questioned this classification based on impulsivity. The aim of this study was to investigate the importance of impulsivity and its constructs in pathologic online gamblers. Methods: The participants were 53 online gambling players and 24 nongamblers. We investigated the levels of gambling addiction, impulsivity, alexithymia, gambling-related cognitions, comorbid depression and anxiety, and coping strategies. Results: Data showed a higher level of impulsivity in pathologic gamblers only when they grappled with negative emotions. Compared with other gamblers, the pathologic gamblers presented higher scores on the depression and anxiety scale, but lower scores on the problem-focused coping subscale. We also found bigger cognitive distortions in these gamblers as bigger illusion of control and gambling expectations. Discussion: This preliminary source of information support the classification ongoing debate about online gamblers.
Quantum ray equations

Starting from the time-independent Schrodinger equation for elastic scattering a theory of wave-particle duality is developed which takes into account effects due to the quantum potential by means of a generalised ray equation. The duality between waves and particles is expressed in terms of two basic equations. Wave effects are described by a nonlinear amplitude equation which is coupled to a generalized ray equation that describes particle effects. The coupling between these two aspects of duality occurs by means of a function called the quantum expansion coefficient which describes the way in which a bundle of ray paths expand as the propagation distance increases. For systems in which the phase of the one-body wavefunction is a separable function of its coordinates, the authors derive simplified forms for the ray equations. As an example the authors show how the theory may be used to calculate tunnelling ray paths in planar electron channelling. The reflected rays in this case originate from beyond the classical turning points, thereby demonstrating the existence of a Goos-Hanchen effect in electron channeling.
Measurements of the Extension of the Magnetite Piles on Steam Generator Tubing with Eddy Current Techniques

Eddy current method is the main method in the nuclear power plant inservice inspections to inspect the integrity of the steam generator tubing. The method has high inspection speed and it is sensitive to both i nner surface and outer surface defects. The applied inspection techniques are based on the use of bobbing probes. During operation of the pressurized water reactor magnetite deposits precipitate on the outer surfaces of the steam generator tubing. After deposits have grown thick enough, the deposits peel as flakes from the surface of the tubes. These magnetite flakes can form magnetite piles. In this study experiments were conducted to detect the extension of the magnetite piles. For this purpose a simple mock-up simulating the horizontal steam generator tubing with parallel horizontal tubes was constructed. Piles of magnetite flakes were heaped up between the tubes. In the tests a single bobbin probe and a novel two-probe technique was used. The goal of the experiment was to study the eddy current signal on different piles of magnetite in order to map the existence and location of the magnetite piles within the steam generator tubing. The conducted experiments showed that the existence of the magnetic piles can be detected with the applied techniques. The results of the experiments are presented.
Field-Orientation Coupling Effects in Nematic Liquid Crystal Cells

Using the continuum Landau-de Gennes model for the nematic liquid crystal (NLC) phase, we study the equilibrium behaviour of nematic cells, accounting for the coupling between external fields and nematic order. This is motivated by the substantial past theoretical and computational studies either neglecting or simplifying this coupling. Two different types of NLC cells are studied, those used to measure nematic elasticity through observation of a macroscopic optical response (Fréedericksz transition) and a typical NLC light shutter used in liquid crystal display (LCD) technology. The Fréedericksz cell and its associated transition are studied, comparing simulation prediction, given phenomenological parameters describing nematic elasticity, to experimental observations. This NLC cell configuration involves a relatively simple imposed electric (or magnetic) field, which is usually approximated instead of numerically determined. Particular emphasis is placed on investigating the impact of typical model approximations and parameter variance on the predicted transition point. We demonstrate that the relative values of the thermodynamic bulk constants has a pronounced effect on the transition voltage. It is shown that the coupling effect becomes significant above the Fréedericksz transition point. The in-plane switching (IPS) nematic cell is studied, which involves a relatively complex electric field compared to the previous case. Approximation of the electric field is not feasible in this case, highlighting the use of a fully-coupled simulation approach. The effects of electrode placement and use of a fully coupled model versus a decoupled isotropic approximation are studied. A significant discrepancy between the predicted ON-state textures near the lower substrate of the IPS cells between the coupled and uncoupled models is observed. Finally, the utility of the model for the design and optimization of LCD cell systems is demonstrated and discussed.
Tuneable Magneto-Resistance by Severe Plastic Deformation

Bulk metallic samples were synthesized from different binary powder mixtures consisting of elemental Cu, Co, and Fe using severe plastic deformation. Small particles of the ferromagnetic phase originate in the conductive Cu phase, either by incomplete dissolution or by segregation phenomena during the deformation process. These small particles are known to give rise to granular giant magneto-resistance. Taking advantage of the simple production process, it is possible to perform a systematic study on the influence of processing parameters and material compositions on the magneto-resistance. Furthermore, it is feasible to tune the magneto-resistive behavior as a function of the specimens’ chemical composition. It was found that specimens of low ferromagnetic content show an almost isotropic drop in resistance in a magnetic field. With increasing ferromagnetic content, percolating ferromagnetic phases cause an anisotropy of the magneto-resistance. By changing the parameters of the high pressure torsion process, i.e., sample size, deformation temperature, and strain rate, it is possible to tailor the magnitude of giant magneto-resistance. A decrease in room temperature resistivity of ~3.5% was found for a bulk specimen containing an approximately equiatomic fraction of Co and Cu.
Molecular epidemiology of tuberculosis in a low- to moderate-incidence state: are contact investigations enough?

To assess the circumstances of recent transmission of tuberculosis (TB) (progression to active disease <2 years after infection), we obtained DNA fingerprints for 1172 (99%) of 1179 Mycobacterium tuberculosis isolates collected from Maryland TB patients from 1996 to 2000. We also reviewed medical records and interviewed patients with genetically matching M. tuberculosis strains to identify epidemiologic links (cluster investigation). Traditional settings for transmission were defined as households or close relatives and friends; all other settings were considered nontraditional. Of 436 clustered patients, 115 had recently acquired TB. Cluster investigations were significantly more likely than contact investigations to identify patients who recently acquired TB in nontraditional settings (33/42 vs. 23/72, respectively; p<0.001). Transmission from a foreign-born person to a U.S.-born person was rare and occurred mainly in public settings. The time from symptom onset to diagnosis was twice as long for transmitters as for nontransmitters (16.8 vs. 8.5 weeks, respectively; p<0.01). Molecular epidemiologic studies showed that reducing diagnostic delays can prevent TB transmission in nontraditional settings, which elude contact investigations.
Sweeping Jet Film Cooling at High Blowing Ratio on a Turbine Vane

Experimental and numerical investigations were performed to study the effects of high blowing ratios and high freestream turbulence on sweeping jet film cooling. Experiments were conducted on a nozzle guide vane suction surface in a low-speed linear cascade at a range of blowing ratios of 0.5–3.5 and freestream turbulence of 0.6% and 14.3%. Infrared thermography was used to estimate the adiabatic cooling effectiveness. Thermal field and boundary layer measurements were conducted at a cross-plane at x/D = 12 downstream of the hole exit. Results were compared with a baseline 777-shaped hole and showed that the sweeping jet hole has improved cooling effectiveness at high blowing ratios (M > 1). The thermal field data revealed that the coolant separates from the surface at high blowing ratios for the 777-shaped hole while the coolant remains attached for the sweeping jet hole. Boundary layer measurements further confirmed that due to the sweeping motion of the jet, the effective jet momentum of the sweeping jet hole remains much lower than that of a 777-shaped hole. Thus, the coolant remains closer to the wall even at high blowing ratios. Large Eddy simulations (LES) were performed for both the sweeping jet and 777-shaped hole to evaluate the interaction between the coolant jet and the freestream in the near hole regions. Results showed that 777-shaped hole has a strong jetting at high blowing ratio that originates inside the hole breakout edges thus causing the jet to blow-off from the surface. In contrast, the sweeping jet does not show this behavior due to its internal geometry and flapping motion of the jet.
Polarization-sensitive reconstruction of transient local THz fields at dielectric interfaces

Intense THz fields can be used to excite specific low-frequency modes in condensed matter or drive confined currents in nano-structured arrays, paving the way for a new class of optoelectronic devices. The long wavelength enables spatially confined field enhancement due to interaction with metallic structures and interference effects at dielectric interfaces. We use THz photoelectron streaking for the polarization-sensitive reconstruction of all electric field components at dielectric and metallic interfaces. This is realized in a THz/x-ray pump–probe experiment where x-ray emitted photoelectrons probe the effective THz field in close surface proximity. We observe distinct differences in the THz response of a nano-structured Pt thin film and a Pt(111) bulk crystal, in particular for the parallel field component. Simulations of the nanoscale spatial field modulation at metallic islands on the thin film provide design parameters for different sensitivity regimes with respect to local fields.
Estimated leakage current based on the thermal image of the polymer insulator using the color detection method

This paper reports estimates of leakage currents based on thermal images (infrared) of polymer isolators using color detection methods. In this study, laboratory pollution performance tests using sodium chloride and kaolin were carried out in accordance with the IEC 60507 standard with AC high voltage at 18kV. The severity of pollution is controlled and indicated by ESDD values of heavy pollutants, conditions of relative humidity controlled at 70RH and temperature of 260C. The color detection method is used to obtain the color percentage of thermal images. The ANFIS method predicts leakage currents from contaminated polymer insulators with input from the percentage of thermal image color. The results show that the leakage current can be estimated based on infrared image analysis with a color detection method, where each current leakage level correlates with red, yellow and blue.
EFFECTIVE THERMOPHYSICAL PROPERTIES OF THERMAL INTERFACE MATERIALS: PART II EXPERIMENTS AND DATA

A new method for determining effective thermal conductivity and Young’s modulus in thermal interface materials is demonstrated. The method denoted as the Bulk Resistance Method (BRM) uses empircal thermal resistance data and analytical modeling to accurately predict thermophysical properties that account for insitu changes in material thickness due to external loading and thermal expansion. The BRM is demonstrated using commercially available sheets of Grafoil GTA 1 . Tests were performed on thermal joints consisting of two Al 2024 machined surfaces with layers of Grafoil GTA in the interface. Test conditions included a vacuum environment, 0.26. 5 MPa contact pressure, a nominal 50 o C mean interface temperature and a continuous loading and unloading cycle. Test results indicated that the BRM consistently predicted thermal conductivity independent of the number of layers tested and that the predicted results were significantly lower than values reported using conventional ASTM test procedures.
Hybrid laser technique for joining of polymer and titanium alloy

Weight reduction of parts is of great importance in automotive and aerospace industries. Laser direct joining of dissimilar materials had been investigated previously to obtain lightweight characteristics and keep the local excellent plasticity and mechanical property. In the present work, the authors adopt the hybrid laser joining method to bond Ti6Al4V and polyamide (PA66). Laser texturing pretreatment is performed on the Ti6Al4V surface prior to the laser joining process. Oblique microgrooves with the depth ranging from 100 to 550 μm are designed and fabricated on Ti6Al4V surfaces to improve the bonding strength between Ti6Al4V and polyamide. Single lap shear tests are carried out after the laser joining process. The highest breaking force of laser joined Ti6Al4V-PA66 joints reaches around 942 N, which is high up to more than 90% of base PA66 breaking force (1043 N) and about 4.9 times of the joints with a smooth Ti6Al4V surface (194 N). The great enhancement of breaking force of the joints is attributed to the strong mechanical bonding quality between PA66 and surface-textured Ti6Al4V. The employed hybrid laser joining method shows great potential in manufacturing industries.Weight reduction of parts is of great importance in automotive and aerospace industries. Laser direct joining of dissimilar materials had been investigated previously to obtain lightweight characteristics and keep the local excellent plasticity and mechanical property. In the present work, the authors adopt the hybrid laser joining method to bond Ti6Al4V and polyamide (PA66). Laser texturing pretreatment is performed on the Ti6Al4V surface prior to the laser joining process. Oblique microgrooves with the depth ranging from 100 to 550 μm are designed and fabricated on Ti6Al4V surfaces to improve the bonding strength between Ti6Al4V and polyamide. Single lap shear tests are carried out after the laser joining process. The highest breaking force of laser joined Ti6Al4V-PA66 joints reaches around 942 N, which is high up to more than 90% of base PA66 breaking force (1043 N) and about 4.9 times of the joints with a smooth Ti6Al4V surface (194 N). The great enhancement of breaking force of the joints is attribut.
Improving Performance of LiFePO4 by addition of Carbon Nano Tube for Lithium Ion Battery

LiFePO4 (LFP) cathode material has been synthesized with hydrothermal method. The reaction was done by reacting a mixture of FeSO4.7H2O, H3PO4, LiOH and CNT. In order to improve performance of LFP, the carbon nano tube (CNT) was added with the variation of 5, 10 and 15 mmol, before hydrothermal process. The material was stirred using a magnetic stirrer for 30 minutes, and then autoclave was heated at 180°C for 6 hours then sintered at 700°C for 6 hours. The results were characterized by X-ray diffraction (XRD), and Scanning Electron Microscope (SEM), and Impedance Spectroscopy (EIS). The X-ray data shows that the crystal structure of synthesized LiFePO4 has a group of Pmn with a space (olivine structure) which is in agreement with the LFP standard material. The addition of CNT does not change the crystal structure. This shows in SEM images that the crystallite size of LiFePO4 particles does not have much effect on the composite. The battery cell performance was measured by Impedance Spectroscopy and charge/discharge Battery Analyzer BST-8. The EIS data, showed the decreasing of battery impedance total from LiFePO4 material without CNT to addition of 5, 10 and 15 mmol CNT namely 214; 128.1; 88.6 and 70.1 Ω, and the specific capacity 0.1C are 38.78; 51.53; 106.84; 92.79 mAh/g, respectively. It is shown that the maximum specific capacity was obtained for LFP composite with the addition of 10mmol CNT. It can be concluded that the addition of CNT increases the conductivity and specific capacity, thus improving performance of lithium ion battery.
Measuring the point spread function of a wide-field fluorescence microscope

The point spread function (PSF) of a wide-field fluorescence microscope, which measures the system’s impulse response, is a crucial parameter in non-blind deconvolution. To determine the PSF, traditional methods treat a fluorescent bead as a point source whose optical field distribution is approximate to it. However, beads with sufficiently small sizes are often difficult to observe in a microscope due to their low brightness. In this paper, we present a new approach to measure the PSF under the condition of non-ideal point sources and low signal-to-noise ratio (SNR). We first recorded a focal stack of fluorescent beads and automatically selected those that met certain requirements. Then, we computed a two-dimensional (2D) PSF for each plane at different defocus distances, some of which were fitted according to Gaussian distribution and the rest were calculated mainly by averaging the beads. Finally, we combined each 2D PSF based on the energy distribution to obtain a three-dimensional (3D) PSF. The proposed algorithm has been tested on the Real-time, Ultra-large-Scale imaging at High-resolution (RUSH) macroscope. By implementing deconvolution using the PSF derived by this method and a traditional method respectively, results show that the proposed algorithm has achieved a more accurate measurement of the PSF.