The adsorption of chlorofluoromethane on pristine and Ge-doped silicon carbide nanotube: a PBC-DFT, NBO, and QTAIM study

The feasibility of detecting the chlorofluoromethane (CFM) onto the outer surface of pristine silicon carbide nanotube (SiCNT), as well as its germanium doped structures (SiCGeNT), was carefully evaluated. Density functional theory level of study using the PBE0 functional together with a 6-311G(d) basis set has been used. Subsequently, the B3LYP, CAM-B3LYP, ωB97XD, and M06-2X functionals with a 6-311G(d) basis set were also employed to consider the single point energies. Natural bond orbital (NBO) and quantum theory of atoms in molecules (QTAIM) were implemented by using the PBE0/6-311G(d) method. The total density of states (TDOSs), Wiberg bond index (WBI), natural charge, natural electron configuration, donor–acceptor natural bond orbital interactions, and the second-order perturbation energies are performed to explore the nature of the intermolecular interactions. All results denote that by adsorbing of the gas molecule onto the surface of the considered nanostructures, the intermolecular interactions are of the type of strong physical adsorption. It was revealed that the sensitivity of the adsorption will be increased when the gas molecule interacts with decorated nanotubes and decrease the HOMO-LUMO band gap; therefore, the change of electronic properties can be used to design suitable nanosensors to detect CFM gas

An Ultimate Investigation on the Adsorption of Amantadine on Pristine and Decorated Fullerenes C59X (X=Si, Ge, B, Al, Ga, N, P, and As): A DFT, NBO, and QTAIM Study

In this investigation, the feasibility of detecting the amantadine (AMD) molecule onto the outer surface of pristine fullerene (C60), as well as C59X (X=Si, Ge, B, Al, Ga, N, P, and As) decorated structures, was carefully evaluated. For achieving this goal, a density functional theory level of study using the HSEH1PBE functional together with a 6-311G(d) basis set has been used. Subsequently, the B3LYP-D3, wB97XD and M062X functionals with a 6-311G(d) basis set were also employed to consider the single point energies. Natural bond orbital (NBO) and the quantum theory of atoms in molecules (QTAIM) were implemented using the B3LYP-D3/6-311G(d) method and the results were compatible with the electronic properties. In this regard, the total density of states (TDOSs), the Wiberg bond index (WBI), natural charge, natural electron configuration, donor–acceptor NBO interactions, and the second-order perturbation energies are performed to explore the nature of the intermolecular interactions. All of the energy calculations and population analyses denote that by adsorbing of the AMD molecule onto the surface of the considered nanostructures, the intermolecular interactions are of the type of strong physical adsorption. Among the doped fullerenes, Ge-doped structure has very high adsorption energy compared to other elements. Generally, it was revealed that the sensitivity of the adsorption will be increased when the AMD molecule interacts with the decorated fullerenes and decrease the HOMO–LUMO band gap; therefore, the change of electronic properties can be used to design suitable nanocarrier

Thermal Properties and Magnetic Susceptibility of Hellmann Potential in Aharonov–Bohm (AB) Flux and Magnetic Fields at Zero and Finite Temperatures

In this research work, the Hellmann potential is studied in the presence of external magnetic and AB fux felds within the framework of Schrodinger equation using the Nikiforov–Uvarov functional analysis method. The energy equation and wave function of the system are obtained in closed form. The efect of the felds on the energy spectra of the system is examined in detail. It is found that the AB feld performs better than the magnetic feld in its ability to remove degeneracy. Furthermore, the magnetization and magnetic susceptibility of the system were discussed at zero and fnite temperatures. We evaluate the partition function and use it to evaluate other thermodynamic properties of the system such as magnetic susceptibility,�m(B⃗, �AB, �), Helmholtz free energy F (B⃗, �AB, �), entropy S(B⃗, �AB, �), internal energy U (B⃗, �AB, �)and specifc heat Cv(B⃗, �AB, �). A comparative analysisof the magnetic susceptibility of the system at zero and fnite temperatures shows a similarity in the behavior of the system. A straightforward extension of our results to three dimensions shows that the present result is consistent with what is obtained in the literature

Variations in Thermal Performance across Populations of two Anuran Species from Different Geographical Regions in Sri Lanka

The thermal performance of an animal is directly linked to its thermal sensitivity. Information on thermal sensitivity would assume special significance in interpreting the vulnerability of amphibian species to climate change. Ectotherm species with narrow temperature tolerance ranges, would be particularly susceptible to predicted changes in ambient temperature. The present study therefore attempts to assess the degree of thermal sensitivity of two anuaran species. It is expected that the study would provide an insight into the ability of the species to adapt to climate change. Two native anurans, Duttaphrynus melanostictus (common Asian toad) and Euphlyctis cyanophlyctis (Indian skipper frog) were selected as they are widely distributed across the country. Toads and frogs were collected from four locations: Matara-(mean ambient temperature (MAT=30.2° C), Nuwara Eliya (MAT=17.6° C), Colombo (MAT=28.4° C), Polonnaruwa (MAT=34.2° C). The animals were empirically exposed to six test temperatures (between 12° C and 38° C) at field stations in the locations of capture to assess four performance parameters (Jump distance, Righting time, Contact time and Jump force). Thermal Performance Curves (TPCs) were constructed to obtain values for the endpoints-thermal niche breadth (NB), thermal optima (TO) and optimal performance (OP).The TPCs for each species differed considerably across the different populations. Both D. melanostictus and E. cyanophlyctis in cooler areas performed better at lower temperatures, while those from hotter areas performed better at warmer temperatures. Negative skewedness of TPCs show drastic drops in performance once optima is reached. There was good congruence between thermal optima and the MATs of the capture regions (F3, 20=26.87 p<0.05). Niche breadth was narrowest in toads and frogs from the coldest region (Nuwara Eliya). The results were consistent across both species. The findings are in agreement with previous observation for disparities in thermal sensitivity across latitudinal and altitudinal gradients in other anuran species. These trends suggest that amphibian populations show a degree of adaptability to specific ambient temperatures to which they are exposed to in their natural environment, enabling them to perform at an optimal level. It was also noted that in the hottest region (Matara) the thermal optima of E. cyanophlyctis was slightly below the MAT. This and its narrower thermal niche breadth would make it more susceptible to increases in ambient temperature than D. melanostictus.Keywords: Thermal sensitivity, Climate change, Anurans, Ectotherm

Combine effect of bio-fertilizer and poultry manure on growth, nutrients uptake and microbial population associated with sesame (Sesamumindicum L) inNorth-eastern Nigeria

The combine effect of bio-fertilizer (Azospirillum and arbuscularmycorrhiza fungi, AMF; Glomusmossea)and poultry manure (PM) on nutrients uptake, plant growth and soil microbial population associated with sesame under field condition was studied. The experiment comprised of four treatments; T1 (Azospirillum + AMF), T2 (Azospirillum + AMF + 5 ton ha-1 poultry manure), T3 (10 ton ha-1 poultry manure), and T0 (Control) laid out in randomized complete block design with three replications. Plant growth parameters viz., plant height, numbers of leaves/plant, numbers of branches/plant, leaf area, shoots and root dry biomass increased significantly due to the application of bio-fertilizer and poultry manure singly or in combination over control. Combined application of bio-fertilizer and poultry manure @ 5 ton ha-1 significantly produced the plants with desirable growth parameters, nutrients content and uptakes for N, P, and K. Root colonization by AM fungi was recorded in inoculated and un-inoculated plants. Colonization % ranges from 6% in control to 62.8% in Bio-organic. There was no significant difference in % root colonization of inoculated plants. Populations of Azospirillum and AM spores have increased in all treatments over the initial population prior to experiment in all treatments. Bio-organic recorded the highest Azospirillum population (28.56 × 10-6 CFU g-1 soil) and 69.3 AM spores g-1 soil and values were significantly higher to all the treatments. The overall findings of this research indicated that Bio-organic(bio-fertilizer and poultry manure @ 5 ton ha-1 ) produced plants with highest growth parameters, nutrients uptake, increased soil Azospirillum population, AM spore density and mycorrhization compared to exclusive application of bio-fertilizer or poultry manure @ 10 ton ha-1 .Combination of bio-fertilizer with organic amendments could be recommended for successful production of sesame

Effect of Modeling Techniques on the Simulation: Calculating the Stress Concentration Factors in Square Hollow Section T-Joints as a Case Study

The capability of the simulation software motivates the engineers to analyze the stress in complex welded joints where ordinary mathematical expression may lack. However, unfortunately, the simulations were interpreted mechanically without considering the simulation parameters deeply. For this reason, this research aims to study the effect of simulation parameters on the stress concentration factor of square hollow sections structures using ANSYS workbench. In this context, two main meshing techniques (face split vs. slicing) and various behavior of materials (linear vs. nonlinear) having been considered. The outputs of the investigations revealed the superiority of the materials nonlinearity over linear behavior in terms of results acceptability comparing to their corresponding real-life ones. For instance, the supercritical fluid of nonlinear plastic material estimated to be 14 which was closest to the 12 obtained experimentally by Mashiri et al. In addition to that, face split technique outperformed the slicing in terms of result accuracy and solving time. Solving the face split model elapsed 254 s only which is dramatically less than the minimum time (1605 s) of sliced models. This is because any slicing process will lead to the formation of the contact elements at interfaces and uncomfortable meshing which may in turn adversely effect on the simulation efficiency

Distribution Of Hydrological Losses For Varying Rainfall And Antecedent Wetness Conditions

Hydrological loss is a vital component in many hydrological models, which are usedin forecasting floods and evaluating water resources for both surface and subsurface flows. Due to the complex and random nature of the rainfall runoff process, hydrological losses are not yet fully understood. Consequently, practitioners often use representative values of the losses for design applications such as rainfall-runoff modelling which has led to inaccurate quantification of water quantities in the resulting applications. The existing hydrological loss models must be revisited and modellers should be encouraged to utilise other available data sets. This study is based on three unregulated catchments situated in Mt. Lofty Ranges of South Australia (SA). The paper focuses on conceptual models for: initial loss (IL), continuing loss (CL) and proportional loss (PL) with rainfall characteristics (total rainfall (TR) and storm duration (D)), and antecedent wetness (AW) conditions. The paper introduces two methods that can be implemented to estimate IL as a function of TR, D and AW. The IL distribution patterns and parameters for the study catchments are determined using multivariate analysis and descriptive statistics. The possibility of generalising the methods and the limitations of this are also discussed. This study will yield improvements to existing loss models and will encourage practitioners to utilise multiple data sets to estimate losses, instead of using hypothetical or representative values to generalise real situations

Cytogenetic Analysis of Peripheral Blood Lymphocytes of Workers Occupationally Exposed to Benzene in A Fuel Station in Erbil City- Iraq

The objective of the present study was to evaluate genotoxic effects in petrol station workers, who were previously exposed occupationally to benzene in comparison with a selected control group, through inhalation and skin contamination, by using the cytokinesis- blocked micronucleus (CBMN) and chromosomal aberration tests carried on  peripheral blood lymphocytes. The study included  (35) male petrol station worker and 25  control subjects. Metaphase chromosome preparations were analyzed, chromosome aberrations in peripheral blood lymphocytes, were examined. The results showed that the frequency of cell with aberrations in exposed workers was significantly higher (P≤0.01) than that of control subjects. Most chromosome aberration found in exposed group was acentric fragment, chromosome break, dicentric. Furtheremore, also the frequency of micronucle( MN) was highly significant in benzyne exposed groups as compared with control person  (P≤0.01). In conclusion significant excess of chromosomal aberrations in workers who exposed occupationally to benzene, where compare to the matched controls

Description of energy levels and decay properties in 158Gd nucleus

In this paper, IBM-1 and IBM-2 with a SU(3) limit are used to describe the 158Gd isotope. The calculations of energy levels in the ground state, beta-, and gamma-bands are made up, which account for 15 energy levels. However, we found that the energy states of the same spin of the beta- and vibrational bands become degenerate states. In breaking the SU(3) dynamical symmetry by introducing a value of pairing interaction, the degeneracy is lifted and the energy levels are brought up to the same order as the experimental ones