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

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

Corruption, Gender and Credit Constraints: Evidence from South Asian SMEs

This paper provides analyses of the effect of corruption in South Asia on (1) credit access for small- and medium-size enterprises (SMEs), and (2) credit constraints faced by female-owned and male-owned SMEs. By addressing potential endogeneity and reverse causality of corruption and credit constraints via instrumental variables, this study reports that corruption has a detrimental effect on credit access. Specifically, corruption increases the probability of SMEs credit constraints by 7.63%. However, gender differences emerge, indicating that bribery is slightly more effective when used by female SME owners. When male-owned SMEs pay bribes, they are on average 0.61% more credit-constrained than their counterparts. For female-owned SMEs paying bribes, they are on average 0.78% more likely to be less credit-constrained compared to female SME owners who do not pay bribes. Overall, bribery is not very effective in achieving the desired outcome and attitudes towards bribery as unethical may be more a question of culture than of gende

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

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

Enhanced Lifetime Of Excitons In Nonepitaxial Au/cds Core/shell Nanocrystals

The ability of metal nanoparticles to capture light through plasmon excitations offers an opportunity for enhancing the optical absorption of plasmon-coupled semiconductor materials via energy transfer. This process, however, requires that the semiconductor component is electrically insulated to prevent a backward charge flow into metal and interfacial states, which causes a premature dissociation of excitons. Here we demonstrate that such an energy exchange can be achieved on the nanoscale by using nonepitaxial Au/CdS core/shell nanocomposites. These materials are fabricated via a multistep cation exchange reaction, which decouples metal and semiconductor phases leading to fewer interfacial defects. Ultrafast transient absorption measurements confirm that the lifetime of excitons in the CdS shell (tau approximate to 300 ps) is much longer than lifetimes of excitons in conventional, reduction-grown Au/CdS heteronanostructures. As a result, the energy of metal nanoparticles can be efficiently utilized by the semiconductor component without undergoing significant nonradiative energy losses, an important property for catalytic or photovoltaic applications. The reduced rate of exciton dissociation in the CdS domain of Au/CdS nanocomposites was attributed to the nonepitaxial nature of Au/CdS interfaces associated with low defect density and a high potential barrier of the interstitial phase