Within this work, to promote the efficiency of organic-based solar cells, a series of novel A-π-D type small molecules were scrutinised. The acceptors which we designed had a moiety of N, N-dimethylaniline as the donor and catechol moiety as the acceptor linked through various conjugated π-linkers. We performed DFT (B3LYP) as well as TD-DFT (CAM-B3LYP) computations using 6-31G (d,p) for scrutinising the impact of various π-linkers upon optoelectronic characteristics, stability, and rate of charge transport. In comparison with the reference molecule, various π-linkers led to a smaller HOMO–LUMO energy gap. Compared to the reference molecule, there was a considerable red shift in the molecules under study (A1–A4). Therefore, based on the analysis of energy level, A4 and A3 were shown to be promising non-fullerene acceptors with the designed donors for applications in solar cells. It is hoped that the current study would provide theoretical insights into the design and amplification of optoelectronic characteristics of suggested frameworks on a grand scale in comparison with the reference molecules.
In this paper,we focus on the investigated and studied of transition rate in metal/organic semiconductor interface due to quantum postulate and continuum transition theory. A theoretical model has been used to estimate the transition rate cross the interface through estimation many parameters such that ;transition energy ,driving electronic energy U(eV) ,Potential barrier ,electronic coupling ,semiconductor volume ,density ,metal work function ,electronic affinity and temperature T. The transition energy is critical facter of charge transfer through the interfaces of metal organic films device and itscontrol of charge injection and transport cross interface. However,the potential at interfa
... Show MoreChlorinated volatile organic compounds (CVOCs) are toxic chemical entities emitted invariably from stationary thermal operations when a trace of chlorine is present. Replacing the high-temperature destruction operations of these compounds with catalytic oxidation has led to the formulation of various potent metal oxides catalysts; among them are ceria-based materials. Guided by recent experimental measurements, this study theoretically investigates the initial steps operating in the interactions of ceria surface CeO2(111) with three CVOC model compounds, namely chloroethene (CE), chloroethane (CA) and chlorobenzene (CB). We find that, the CeO2(111) surface mediates fission of the carbon–chlorine bonds in the CE, CA and CB molecules via mo
... Show MoreMycotoxins are secondary by-products of mold metabolism and are accountable for human and animal mycotoxicosis. The most serious trichothecenic mycotoxin is the fungal T-2 mycotoxin. T-2 mycotoxin impaired nutrient absorption, metabolism, and then, eliciting severe oxidoreductive stress. Diet plays a key role beyond the supply of nutrients in order to promote animal and human health. Organic acids have been commonly used to exert antioxidative stress capacity in the liver and gut ecosystem. This study is planned to explore, the competence of using (X-MoldCid®) during chronic T-2 mycotoxicosis course in rat. Rats were allocated into 4 main groups, (CN-Gr), negative control and was allowed for the free access to the normal rats chow and the
... Show MoreHigh tunnels, or unheated plastic greenhouses, are becoming increasingly popular among organic vegetable growers across the United States. However, the intensive production typical of these systems presents soil health challenges, including salinization due to high fertilizer or compost inputs coupled with lack of rainfall to leach salts. Legume cover crops may improve soil health in high tunnels by reducing the need for external inputs, while adding organic matter. We tested the soil health effects of a winter hairy vetch (Vicia villosa Roth) cover crop used to replace fertilizer N in an organic tomato cropping system in high tunnels. Studies were replicated across three sites differing in climate and soil type (Kansas, Kentucky, and Minne
... Show MoreThis work was conducted to study the extraction of eucalyptus oil from natural plants (Eucalyptus camadulensis leaves) by organic solvents. the effects of the main operating parameters were studied; type of solvent (n-hexane and ethanol), time to reach equilibrium, the temperature (45°C to 65°C) for n-hexane and (45°C to 75°C) for ethanol, solvent to solid ratio (5:1 to 8:1 (v/w)), agitation speed (0 to 900 rpm) and the particle size (0.5 to 2.5 cm) of fresh leaves to find the best processing conditions for the achieving maximum oil yield. The concentration of eucalyptus oil in solvent was measured by using UV-spectrophotometer. The results (for n-hexane) showed that the agitation speed of 900 rpm, temperature 65°C with solvent to soli
... Show MoreHigh-power density supercapacitors and high-energy–density batteries have gotten a lot of interest since they are critical for the power supply of future electric cars, portable electronic gadgets, unmanned aircraft, and so on. The electrode materials used in supercapacitors and batteries have a significant impact on the practical energy and power density. Metal–organic frameworks (MOFs) have the outstanding electrochemical ability because of their ultrahigh porous structure, ease of functionalization, and great specific surface area. These features make it an intriguing electrode material with good electrochemical efficiency for high-storage batteries. Thus, this review summarizes current developments in MOFs-based materials as an elec
... Show MoreMolecularly imprinted polymers (MIPs) are an effective method for separating enantiomeric compounds. The main objective of this research is to synthesize D-arabinitol MIPs, which can selectively separate D-arabinitol and its potential application to differentiate it from its enantiomer compound through a non-covalent approach. A macroporous polymer was synthesized using D-arabinitol as a template, acrylamide as a functional monomer, ethylene glycol dimethacrylate (EGDMA) being a cross-linker, dimethylsulfoxide (DMSO) being a porogen, as well as benzoyl peroxide being an initiator. After polymer synthesis, D-arabinitol was removed by a mixture of methanol and acetic acid (4:1, v/v). Fourier-Transform Infrared spectroscopy (FT-IR) and Scan
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