Both traditional and novel techniques were employed in this work for magnetic shielding evaluation to shed new light on the magnetic and aromaticity properties of benzene and 12 [n]paracyclophanes with n = 3–14. Density functional theory (DFT) with the B3LYP functional and all-electron Jorge-ATZP and x2c-TZVPPall-s basis sets was utilized for geometry optimization and magnetic shielding calculations, respectively. Additionally, the 6-311+G(d,p) basis set was incorporated for the purpose of comparing the magnetic shielding results. In addition to traditional evaluations such as NICS/NICSzz-Scan, and 2D-3D σiso(r)/σzz(r) maps, two new techniques were implemented: bendable grids (BGs) and cylindrical grids (CGs) of ghost atoms (Bqs). BGs allow for the recording of magnetic shielding from the bent ring levels of [n]pCPs, while CGs provide tubular magnetic shielding scan (TMSS) maps detailing the magnetic shielding from a cylindrical region above and below the ring frame. Our findings suggest that smaller [n]pCPs with n < 6 exhibit deviations in the magnetic shielding above and below the ring, indicating a broken electron delocalization under the ring. In contrast, larger [n]pCPs tend to behave similarly to benzene in terms of magnetic shielding. Moreover, we found that shorter polymethylene chains of [n]pCPs exhibit significantly higher magnetic shielding interactions with the ring. Both of the above techniques offer new and promising tools for characterizing nonplanar aromatic compounds, thereby contributing to a deeper understanding of their magnetic and electronic properties.
This study aims to show the effectiveness of immobilization of Chlorella green algae biomass in the form of bead for the removal of lead ions from synthetic polluted water at various operational parameters such as pH (2–6), biosorbent dosage (0.5–20 g/L) and initial concentration (10–100 mg/L). More than 90 % removal efficiency was achieved. FTIR and SEM-EDX analysis of the biosorbent before and after sorption show differences in the functional groups on the adsorbent surface. Langmuir and Freundlich equilibrium isotherm, pseudo-first-order and pseudo-second-order kinetic models were applied to the experimental and results and show good conformity with Langmuir isotherm model and pseudo-second-order kinetic model with c
... Show MoreThis paper aims to study the second-order geometric nonlinearity effects of P-Delta on the dynamic response of tall reinforced concrete buildings due to a wide range of earthquake ground motion forces, including minor earthquake up to moderate and strong earthquakes. The frequency domain dynamic analysis procedure was used for response assessment. Reinforced concrete building models with different heights up to 50 stories were analyzed. The finite element software ETABS (version 16.0.3) was used to analyze reinforced concrete building models.
The study reveals that the percentage increase in buildings' sway and drift due to P-Delta effects are nearly constant for specific building height irrespective of the seism
... Show MoreThe haplotype association analysis has been proposed to capture the collective behavior of sets of variants by testing the association of each set instead of individual variants with the disease.Such an analysis typically involves a list of unphased multiple-locus genotypes with potentially sparse frequencies in cases and controls.It starts with inferring haplotypes from genotypes followed by a haplotype co-classification and marginal screening for disease-associated haplotypes.Unfortunately,phasing uncertainty may have a strong effects on the haplotype co-classification and therefore on the accuracy of predicting risk haplotypes.Here,to address the issue,we propose an alternative approach:In Stage 1,we select potential risk genotypes inste
... Show MoreBackground: The use of osseointegrated fixtures in dentistry has been demonstrated both histologically and clinically to be beneficial in providing long term oral rehabilitation in completely edentulous individual. Most patients suffer from denture instability; particularly with mandibular prosthesis, the use of dental implant will be benefit significantly from even a slight increase in retention. The concept of implanting two to four fixtures in a bony ridge to retain a complete denture prosthesis appealing therefore, as retention, stability and acceptable economic compromise to the expanse incurred with the multiple fixture supported fixed prosthesis. Materials and methods in this study the sample were eight patients selected from a hosp
... Show MoreAbstract: -
The concept of joint integration of important concepts in macroeconomic application, the idea of cointegration is due to the Granger (1981), and he explained it in detail in Granger and Engle in Econometrica (1987). The introduction of the joint analysis of integration in econometrics in the mid-eighties of the last century, is one of the most important developments in the experimental method for modeling, and the advantage is simply the account and use it only needs to familiarize them selves with ordinary least squares.
Cointegration seen relations equilibrium time series in the long run, even if it contained all the sequences on t
... Show MoreThis paper presents an efficient methodology to design modified evaporative air-cooler for winter air-conditioning in Baghdad city as well as using it for summer air-conditioning by adding a heating process after the humidification process. laboratory tests were performed on a direct evaporative cooler (DEC) followed by passing the air on hot water through heat exchanger placed in the coolers air duct exit. The tests were conducted on the 2nd of December /2011 when the ambient temperature was 8.1°C and the relative humidity was (68%). The air flow rate is assumed to vary between 0.069 to 0.209 kg/s with constant water flow rate of 0.03 kg/s in the heat exchanger. The performance is reported in terms of effectiveness of DEC, satura
... Show More<span lang="EN-GB">Transmitting the highest capacity throughput over the longest possible distance without any regeneration stage is an important goal of any long-haul optical network system. Accordingly, Polarization-Multiplexed Quadrature Phase-Shift-Keying (PM-QPSK) was introduced lately to achieve high bit-rate with relatively high spectral efficiency. Unfortunately, the required broad bandwidth of PM-QPSK increases the linear and nonlinear impairments in the physical layer of the optical fiber network. Increased attention has been spent to compensate for these impairments in the last years. In this paper, Single Mode Fiber (SMF), single channel, PM-QPSK transceiver was simulated, with a mix of optical and electrical (Digi
... Show MoreThe pure ZnS and ZnS-Gr nanocomposite have been prepared
successfully by a novel method using chemical co-precipitation. Also
conductive polymer PPy nanotubes and ZnS-PPy nanocomposite
have been synthesized successfully by chemical route. The effect of
graphene on the characterization of ZnS has been investigated. X-ray
diffraction (XRD) study confirmed the formation of cubic and
hexagonal structure of ZnS-Gr. Dc-conductivity proves that ZnS and
ZnS-Gr have semiconductor behavior. The SEM proved that
formation of PPy nanotubes and the Gr nanosheet. The sensing
properties of ZnS-PPy/ZnS-Gr for NO2 gas was investigated as a
function of operating temperature and time under optimal condition.
The sensitivity,
the study including isolation and identification of candida spp causing UTIs from patintes coming to al-yarmouk hospital
The analysis of survival and reliability considered of topics and methods of vital statistics at the present time because of their importance in the various demographical, medical, industrial and engineering fields. This research focused generate random data for samples from the probability distribution Generalized Gamma: GG, known as: "Inverse Transformation" Method: ITM, which includes the distribution cycle integration function incomplete Gamma integration making it more difficult classical estimation so will be the need to illustration to the method of numerical approximation and then appreciation of the function of survival function. It was estimated survival function by simulation the way "Monte Carlo". The Entropy method used for the
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