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.
Abstract
This research deals will the declared production planning operation in the general company of planting oils, which have great role in production operations management who had built mathematical model for correct non-linear programming according to discounting operation during raw materials or half-made materials purchasing operation which concentration of six main products by company but discount included just three products of raw materials, and there were six months taken from the 1st half of 2014 as a planning period has been chosen . Simulated annealing algorithm application on non-linear model which been more difficulty than possible solution when imposed restric
... Show MoreA simple, rapid and sensitive spectrophotometric method has been proposed for the determination of La (III) using 3-hydroxy -4-(2-hydroxy-phenyl azo) naphthalene -1- sulfonic acid as a chromogenic reagent. This method is based on the formation of a red-pink colored complex, upon the reaction of La(III) with the reagent in an alkaline medium (pH= 9.50), having a maximum absorbance at 459 nm. Beer's law is valid in the concentration range 0.512 µg.ml-1 with a Sandell's sensitivity value of 0.0188 µg.cm-2 and molar absorptivity of 7376.12 L.mol-1.cm-1. The stoichiometric composition of the chelate is 1:3. The effect of the presence of different cations as interferants in the determination of La(III) under the given optimum conditions
... Show MoreThe aim of this research is to study the effect of heat transfer on the oscillating flow of the hydrodynamics magnetizing Eyring-Powell fluid through a porous medium under the influence of temperature and concentration for two types of engineering conditions "Poiseuille flow and Couette flow". We used the perturbation method to obtain a clear formula for fluid motion. The results obtained are illustrated by graphs.
Pathological blood clot in blood vessels, which often leads to cardiovascular diseases, are one of the most common causes of death in humans. Therefore, enzymatic therapy to degrade blood clots is vital. To achieve this goal, bromelain was immobilized and used for the biodegradation of blood clots. Bromelain was extracted from the pineapple fruit pulp (Ananas comosus) and purified by ion exchange chromatography after precipitation with ammonium sulphate (0-80 %), resulting in a yield of 70%, purification fold of 1.42, and a specific activity of 1175 U/mg. Bromelain was covalently immobilized on functionalized multi-walled carbon nanotubes (MWCNT), with an enzyme loading of 71.35%. The results of the characterization of free and immobilized
... Show MoreThe calculations of the shell model, based on the large basis, were carried out for studying the nuclear 29-34Mg structure. Binding energy, single neutron separation energy, neutron shell gap, two neutron separation energy, and reduced transition probability, are explained with the consideration of the contributions of the high-energy configurations beyond the model space of sd-shell. The wave functions for these nuclei are used from the model of the shell with the use of the USDA 2-body effective interaction. The OBDM elements are computed with the use of NuShellX@MSU shell model code that utilizes the formalism of proton-neutron.
ABSTRACT
Naproxen(NPX) imprinted liquid electrodes of polymers are built using polymerization precipitation. The molecularly imprinted (MIP) and non imprinted (NIP) polymers were synthesized using NPX as a template. In the polymerization precipitation involved, styrene(STY) was used as monomer, N,N-methylenediacrylamide (N,N-MDAM) as a cross-linker and benzoyl peroxide (BPO) as an initiator. The molecularly imprinted membranes and the non-imprinted membranes were prepared using acetophenone(AOPH) and di octylphathalate(DOP)as plasticizers in PVC matrix. The slopes and detection limits of the liquid electrodes ranged from)-18.1,-17.72 (mV/decade and )4.0 x 10-
... Show MoreL-Phenylalanine amino acid was condensed with 2-hydroxybezaldehyde to give the Schiff base sodium 2-(2-hydroxybenzylideneamino)-3-phenylpropanoate, which was used as a precursor [NaHL]. The precursor was reacted with 1,2-dichloroethane to give the Schiff base sodium 2,2'-(2,2'-(ethane-1,2diylbis(oxy))bis(2,1-phenylene))bis(methan-1-yl-1-ylidene)bis(azan1-yl-1-ylidene)bis(3-phenyl propanoate), which was used as a ligand [Na2L], in complexation with some metal (II) chloride MCl2, where [M= Co(II), Ni(II), Cu(II) and Zn(II)], to give [M(L)] complexes. The [Na2L] ligand and All complexes were characterized by spectroscopic methods, [FTIR, UV-Vis, atomic absorption], melting point, chloride content, conductivity and magnetic susceptibi
... Show MoreThe study of homomorphisms in cubic sets is considered one of the important concepts that transfer algebraic properties between different structures, so we study a homomorphism of a cubic set of a semigroup in a KU-algebra and defined the product of two cubic sets in this structure. Firstly, we define the image and the inverse image of a cubic set in a KU-semigroup and achieve some results in this notion. Secondly, the Cartesian product of cubic subsets in a KU-semigroup is discussed and some important characteristics are proved.
Global oceanic anoxic events (OAEs) are events of immense importance for a variety of reasons. For instance, they are not only behind most if not all of the mass extinctions which took place during the Cenozoic era, but they are the harbinger for the world's best oil source beds, which humanity depends on to satisfy its energy need. In spite of this, there was little effort to document their presence in Iraq, to fill in for the void here, and as a first step, this paper will attempt to establish a cause and effect relationship between OAE 2 and the Gulneri Formation timing of deposition and organic matter richness. This was done by showing the prevalent occurrence of the globally known OAE 2 positive ∂13Corg excursion and the unique ro
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