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.
The effect of molecules intersystem crossing (Kisc) on characteristics
(energy and duration) of a Passive Q- switched Laser Pulse has been
studied by mathematical description (rate equations model) for
temporal performance of which was used as a saturable absorber
material (passive switch) with laser. The study shows that the energy
and duration pulse are decreasing while the molecules intersystem
crossing into saturable absorber energy levels is increasing.
In this paper, the exact solutions of the Schlömilch’s integral equation and its linear and non-linear generalized formulas with application are solved by using two efficient iterative methods. The Schlömilch’s integral equations have many applications in atmospheric, terrestrial physics and ionospheric problems. They describe the density profile of electrons from the ionospheric for awry occurrence of the quasi-transverse approximations. The paper aims to discuss these issues.
First, the authors apply a regularization meth
The production function forms one of the techniques used in evaluation the production the process for any establishment or company, and to explain the importance of contribution of element from the independent variable and it's affect on the dependent variable. Then knowing the elements which are significant or non-significant on the dependent variable.
So the importance of this study come from estimating the Cobb-Douglas production function for Al- Mansoor General Company for Engineering industries in Iraq during the period (1989-2001)
To explain the importance which effects the independent variable such as
(N
The coefficient of performance of a window type Air-Conditioner system can be improved if a reduction in the work of compressor can be achieved by a suitable technique. The present study investigates the effect of dispersing a low concentration of TiO2 nanoparticles in the mineral oil based lubricant, as well as on the overall performance of a window type Air-Conditioner system using R22 as the working fluid. An enhancement in the COP of the refrigeration system has been observed and the existence of an optimum volume fraction noticed, with low concentrations of nanoparticles suspended in the mineral oil. Results showed that the average compressor work reduced by 13.3%, which ultimately resulted in an increase of 11.99% in the COP due to
... Show MoreThe inhibitory behavior of L-Cysteine (Cys) and its derivatives towards iron corrosion through density functional theory (DFT) was investigated. The current research study undertakes a rigorous evaluation of global as well as local reactivity descriptors of the Cys in protonated as well as neutral forms and the changes in reactivity after the combination of Cys into di- and tripeptides. The inhibitory effect of di- and tri-peptides increases since, in the molecular structure, the number of reaction centers increase. We computed the adsorption energies (Eads) and low energy complexes with most stability for the adsorption of small peptides and Cys amino acids onto the surfaces of Fe (1 1 1). We found that the adsorption of tri-peptides onto
... Show MoreSymmetric cryptography forms the backbone of secure data communication and storage by relying on the strength and randomness of cryptographic keys. This increases complexity, enhances cryptographic systems' overall robustness, and is immune to various attacks. The present work proposes a hybrid model based on the Latin square matrix (LSM) and subtractive random number generator (SRNG) algorithms for producing random keys. The hybrid model enhances the security of the cipher key against different attacks and increases the degree of diffusion. Different key lengths can also be generated based on the algorithm without compromising security. It comprises two phases. The first phase generates a seed value that depends on producing a rand
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