Accurate description of thermodynamic, structural, and electronic properties for bulk and surfaces of ceria (CeO2) necessitates the inclusion of the Hubbard parameter (U) in the density functional theory (DFT) calculations to precisely account for the strongly correlated 4f electrons. Such treatment is a daunting task when attempting to draw a potential energy surface for CeO2-catalyzed reaction. This is due to the inconsistent change in thermo-kinetics parameters of the reaction in reference to the variation in the U values. As an illustrative example, we investigate herein the discrepancy in activation and reaction energies for steps underlying the partial and full hydrogenation of acetylene over the CeO2(111) surface. Overall, we find that both activation and reaction energies positively correlate with the increase in the U value. In addition to benchmarking against more accurate theoretical methodologies, we suggest that U values are better optimized against kinetics modelling of experimentally observed profiles of products from the catalytic-assisted system of reactions.
This study was conducted to determine the effects of concentration of hydrochloric acids, temperature, and time on the hydrolysis of soya proteins (defatted soya flour) by determining the value of total protein nitrogen concentration, and amino nitrogen concentration of protein, peptides, and amino acids, and then calculated the hydrolysis rate of proteins.
The variables of the conditions of hydrolysis process was achieved in this study with the following range value of tests parameter:
- Concentration of HCl solution ranged between 1-7 N,
- Hydrolysis temperature ranged between 35-95 °C, and
- The time of hydroly
Background: Squamous cell carcinoma is a disease of elderly peopleand it is uncommon in people with less than 40 years old; however many literatures revealed that tumor developing in patients younger than forty years appears more aggressive at the time of diagnosis. The purpose of the present study was to focus on the clincopathological features of the oral SCC in different age groups. Material and methods: In this study thirty five cases of paraffin embedded tissue blocks of oral squamous cell carcinoma were studied. The age range was from 16 to 80 years. The clinicopathological data were recorded for evaluating the tumor characters according to age of patients. Results : The age was not significantly correlated to the clinicopathological
... Show MoreThe effect of the concentration of the colloidal nanomaterial on their optical limiting behavior is reported in this paper. The colloids of sliver nanoparticles in deionized water were chemically prepared for the two concentrations (31 ppm and 11ppm). Two cw lasers (473 nm Blue DPSS laser and 532 nm Nd:YAG laser) are used to compare the optical limiting performance for the samples. UV–visible spectrophotometer, transmission electron microscope (TEM) and Fourier Transformation Infrared Spectrometer (FTIR) were used to obtain the characteristics of the sample. The nonlinear refractive index was calculated to be in the order of 10-9 cm2/W. The results demonstrate that the observed limiting response is significant for 532nm. In addition, t
... Show MoreZSM-5 zeolite was synthesis under hydrothermal conditions at 175oC. The synthesis parameters have been investigated to find optimum synthesis method. Firstly, the crystallization time has been investigated to find the optimum crystallization time. Also, the ageing time was studied. The morphology, structure, and composition of the synthesized ZSM-5 zeolite were characterized using scanning electron microscopy (SEM), pH meter, viscometer, and X-ray powder diffraction (XRD). The bulk Si/Al ratio of ZSM-5 zeolite was in the range of 9.5—11.7. The synthesized ZSM-5 zeolite with appropriate ageing time could adjust crystal size and degree of the crystallinity. The crystal size of ZSM-5 zeolite obtained at an agei
... Show MoreThis research includes depositionof thin film of semiconductor, CdSe by vaccum evaporation on conductor polymers substrate to the poly aniline where, the polymer deposition on the glass substrats by polymerization oxidation tests polymeric films and studied the structural and optical properties through it,s IR and UV-Vis , XRD addition to thin film CdSe, on of the glass substrate and on the substrate of polymer poly-aniline and when XRD tests was observed to improve the properties of synthetic tests as well as the semiconductor Hall effect proved to improve the electrical properties significantly
In this research, hand lay- up technique is used to prepare samples from epoxy resin reinforced with multi- walled carbon nanotubes in different weight fractions (0, 2, 3, 4, 5) wt%. The immersion effect by sodium hydroxide solution (NaOH) at normality (0.3N) for a period of (15 days) on the thermal conductivity of nanocomposites was studied, and compared to natural condition (before immersion). The thermal conductivity of epoxy nanocomposites specimens were carried out using Lee’s disk method. The experimental results showed that thermal conductivity increased with increase weight fraction before and after immersion for all specimens, while the immersion effect leads to decrease thermal conductive values compared to thermal conductivi
... Show MoreRecently, some of Iraq's newly constructed asphalt concrete pavements showed premature failures with significant negative impacts on roadway safety and the economy. Using Nano hydrated lime (NHL) in pavement construction could be one of the possible steps to improve pavement durability. This article discusses how NHL affects the durability of hot mix asphalt. NHL was added in two methods to the asphalt concrete mixture for the wearing course. The first is the dry method, i.e., on the aggregate, whereas the second is the wet addition method, i.e., to the bitumen. The percentages were tried for each additional method; 1, 2, and 3% by weight of aggregate for the dry method and 0.5, 1, and 1.5% by weight of asphalt concrete for the wet
... Show MoreThis research dealt with the impact of internal control on tax performance using balanced scorecard indicators because of its special importance in improving tax performance and reform. The internal control system is a safety valve for senior management in all organizations, it plays an important role in the regularity and development of work and the fight against corruption To provide reliable and accurate data and information, follow up on compliance with laws, regulations and instructions. The aim of this research is to demonstrate how control affects tax performance and how to adapt internal control components to improve tax performance. In the General Authority for taxes and its branches,. The research resulted in a number of conclu
... Show More