Density functional theory calculations are employed to investigate the impact of edifenphos molecule on the reactivity and electronic sensitivity of pure calcium oxide (CaO) nanocluster. The strong adsorption of edifenphos molecule on CaO nanocluster occurs by the sulfur head of the adsorbate, and the amount of the energy of this adsorption is around − 84.40 kcal/mol. The adsorption of edifenphos molecules results in a decrease in the values of Eg of CaO from 4.67 to 3.56 eV, as well as an increase in the electrical conductance. Moreover, the work function of CaO nanocluster is significantly affected, which changes the current of the field emission electron. Eventually, the recovery time is calculated around 99 ms at ambient temperature f

It is widely accepted that early diagnosis of Alzheimer's disease (AD) makes it possible for patients to gain access to appropriate health care services and would facilitate the development of new therapies. AD starts many years before its clinical manifestations and a biomarker that provides a measure of changes in the brain in this period would be useful for early diagnosis of AD. Given the rapid increase in the number of older people suffering from AD, there is a need for an accurate, low-cost and easy to use biomarkers that could be used to detect AD in its early stages. Potentially, the electroencephalogram (EEG) can play a vital role in this but at present, no reliable EEG biomarker exists for early diagnosis of AD. The gradual s

Hydro cracking of heavy oil is used in refinery to produce invaluable products. In this research, a model of hydro cracking reactor has been used to study the behavior of heavy oil in hydro cracking under the conditions recommended by literature in terms lumping of feed and products. The lumping scheme is based on five lumps include: heavy oil, vacuum oil, distillates, naphtha and gases. The first order kinetics was assumed for the conversion in the model and the system is modeled as an isothermal tubular reactor. MATLAB 6.1 was used to solve the model for a five lump scheme for different values of feed velocity, and temperature.

Background : Although development and progress in various diagnostic methods, but still identification of remnants of skeletal and decomposing parts of human is one of the most difficult skills in forensic medicine . Gender and age estimation is also considering an important problem in the identification of unknown skull. The aims of study: To estimate volume and dimension of maxillary sinus in individuals with dentate and edentulous maxillae using CT scan, and to correlate the maxillary sinus volume in relation to gender and age. Materials and Methods : This study included 120 patients ranged from (40-69 years), divided into two groups, dentate group with fully dentate maxilla and edentulous group with complete edentulous maxilla, and e

Flexible molecular docking is a computational method of structure-based drug design to evaluate binding interactions between receptor and ligand and identify the ligand conformation within the receptor pocket. Currently, various molecular docking programs are extensively applied; therefore, realizing accuracy and performance of the various docking programs could have a significant value. In this comparative study, the performance and accuracy of three widely used non-commercial docking software (AutoDock Vina, 1-Click Docking, and UCSF DOCK) was evaluated through investigations of the predicted binding affinity and binding conformation of the same set of small molecules (HIV-1 protease inhibitors) and a protein target HIV-1 protease enzy

In this paper, a compact genetic algorithm (CGA) is enhanced by integrating its selection strategy with a steepest descent algorithm (SDA) as a local search method to give I-CGA-SDA. This system is an attempt to avoid the large CPU time and computational complexity of the standard genetic algorithm. Here, CGA dramatically reduces the number of bits required to store the population and has a faster convergence. Consequently, this integrated system is used to optimize the maximum likelihood function lnL(φ1, θ1) of the mixed model. Simulation results based on MSE were compared with those obtained from the SDA and showed that the hybrid genetic algorithm (HGA) and I-CGA-SDA can give a good estimator of (φ1, θ1) for the ARMA(1,1) model. Anot

In this paper, the dynamic behaviour of the stage-structure prey-predator fractional-order derivative system is considered and discussed. In this model, the Crowley–Martin functional response describes the interaction between mature preys with a predator.  e existence, uniqueness, non-negativity, and the boundedness of solutions are proved. All possible equilibrium points of this system are investigated.  e su‰cient conditions of local stability of equilibrium points for the considered system are determined. Finally, numerical simulation results are carried out to con‹rm the theoretical results.