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.
The estimation of the parameters of linear regression is based on the usual Least Square method, as this method is based on the estimation of several basic assumptions. Therefore, the accuracy of estimating the parameters of the model depends on the validity of these hypotheses. The most successful technique was the robust estimation method which is minimizing maximum likelihood estimator (MM-estimator) that proved its efficiency in this purpose. However, the use of the model becomes unrealistic and one of these assumptions is the uniformity of the variance and the normal distribution of the error. These assumptions are not achievable in the case of studying a specific problem that may include complex data of more than one model. To
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The extremes effects in parameters readings which are BOD (Biological Oxygen Demands) and DO(Dissolved Oxygen) can caused error estimating of the model’s parameters which used to determine the ratio of de oxygenation and re oxygenation of the dissolved oxygen(DO),then that will caused launch big amounts of the sewage pollution water to the rivers and it’s turn is effect in negative form on the ecosystem life and the different types of the water wealth.
As result of what mention before this research came to employees Streeter-Phleps model parameters estimation which are (Kd,Kr) the de oxygenation and re oxygenation ratios on respect
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Experimental work from Magnetic Abrasive Finishing (MAF) tests was carried out design parameters (amplitude, and number of cycle which are formed the shape of electromagnetic pole), and technological parameters (current, cutting speed, working gap, and finishing time) all have an influence on the mechanical properties of the surface layer in MAF process. This research has made to study the effect of design and technological parameters on the surface roughness (Ra), micro hardness (Hv) and material removal (MR) in working zone. A set of experimental tests has been planned using response surface methodology according to Taguchi matrix (36) with three levels and six factors
... Show MoreThe biggest problem of structural materials for fusion reactor is the damage caused by the fusion product neutrons to the structural material. If this problem is overcomed, an important milestone will be left behind in fusion energy. One of the important problems of the structural material is that nuclei forming the structural material interacting with fusion neutrons are transmuted to stable or radioactive nuclei via (n, x) (x; alpha, proton, gamma etc.) reactions. In particular, the concentration of helium gas in the structural material increases through deuteron- tritium (D-T) and (n, α) reactions, and this increase significantly changes the microstructure and the properties of the structural materials. T
... Show MoreWidespread use of antihypertensive agents in clinical practice necessitates the knowledge of their pleiotropic effects. At the present time there are no sufficient evidences of positive effect of these medications on bone coming from randomized controlled trials; knowledge of additional effects of those drugs on the bone metabolism will allow doctors to choose optimal treatment of hypertension, taking into account the state of bone tissue. At the same time it will also allow to prevent osteoporosis in patients having osteoporosis risk factors or initial signs of bone loss.
Ten elderly hypertensive women age > 60 years old (64.2±3.6) treated with captopril for a 5-6 years ago while they attending Al Yarmouk Teaching Hospital i
... Show MoreThis work aimed to use effective, low-cost, available, and natural adsorbents like eggshells for removal of hazardous organic dye result from widely number of industries and study the influence of different eggshell particle size (75, 150) Mm. The adsorbent was characterized by SEM, EDX, BET and FTIR . The initial pH of dye solutions varying from 4 to 10 , the initial concentrations of methyl violet (MV) 2B range (20-80) mg/L, dosage range (0.5-10) g, contact time (30-180) min, and particles size of the adsorbent (75, 150) Mm were selected to be studied. Two adsorption isotherms models have been used to fit the experimental data. Langmuir and Freunlich models were found to more represent the experiments with high
... Show MoreImproving the permanent deformation resistance of asphalt pavements is a vital challenge. Nanomaterials have emerged as promising additives due to their ability to enhance the binder stiffness and elasticity. This study evaluated the influence of five nanomaterials, namely Nano-Silica (NS), Nano-Alumina (NA), Nano-Zinc (NZ), Nano-Titanium (NT), and Carbon Nanotubes (CNTs) incorporated into a base asphalt binder at varying dosages, with up to 10% for NS, NA, and NT, and up to 5% for NZ and CNT. Fifteen modified binders were assessed using the Multiple Stress Creep Recovery (MSCR) test to obtain non-recoverable creep compliance (Jnr), while the corresponding hot mix asphalt samples underwent repeated load testing and rut depth predict
... Show MoreThis research has investigated the effect of the customer knowledge management CKM in sustainable promotion SP. The research conducted a quantitative method on a sample of employees in the Al-Furat State Company for Chemical Industries affiliated / the Ministry of Industry and Minerals in Iraq. The research’s problem presented a set of questions, one of the most important was (is there a relation and impact between the dimensions of customer knowledge management and sustainable promotion). The aim of the research is to identify the extent to which customer knowledge management activities are applied in understudy organization. This research adopted the questionnaire as a main instrument to collect information from (140) participants in
... Show MoreThe development of human resources training programs has an applied and important role in the preparation of human cadresin terms of capacity to absorb technical sciences and skills and scientific and practical practices at faster rates in order to bealighed with continous development. Hence the recognition of the significant role that human resources play in the economy of any country,which has stressed the interest towards the economic unity of the qualified staff that it needsin atimely manner through the ongoing training process in the era of high technology day by day In this regard ,the current research deal with accounting of human resources and its impact on reducing costs in the military establishment and the
... Show MoreOne of the major problems in modern construction is the accumulation of construction and demolition waste; this study thus examines the consumption of waste brick in concrete based on the use of blended nano brick powder as replacement for cement and as a fine aggregate. Seven concrete mixes were developed according to ACI 211.1 using recycled waste brick. Nano powder brick at 0, 5, and 10% was used as a replacement by cement weight, with other mixes featuring 10, 20, and 30% partial replacement by volume of river sand with brick. The experimental results for replacement of cement with nano brick powder showed an enhancement in mechanical properties (compressive, flexural, and tensile strength) at 7,