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 research is addressing the effect of different ferrocene concentration (0.00, 2.15x10-3, 4.30x10-3, 8.60x10-3, and 12.9x10-3) on the bulk free radical polymerization of methyl methacrylate monomer in benzene using benzoyl peroxide as initiator. The polymerization was conducted at 60º C under free oxygen atmosphere. The resulting polymers were characterized by FTIR. The results were compared with the presence and absence of ferrocene at 10% conversion. The %conversion was 3.04% with no ferrocene present in the polymerization medium and its increase to 9.06 with a first lowest ferrocene concentration added, i.e. 2.15 x10-3mol/l. This was positively reflected on the poly(methyl methacrylate) molecular weight measured by viscosity techniq
... Show MoreA friction stir spot welding (FSSW) process is an emerging solid state joining process in which the material that is being welded does not melt. In this investigation an attempt has been made to understand the effect of tool shoulder diameter on the mechanical properties of the joint. For this purpose four welding tools diameter (10,13, 16 and 19) mm at constant preheating time and plunging time were used to carry
out welding process. Effect of tool diameter on mechanical properties of welded joints was investigated using shear stress test and Microhardness of joint which welded was studied. Based on the stir welding experiments conducted in this study the results show that aluminum alloy (1200) can be welded using (FSSW) process with
The current investigation examines the combined impacts of ultrasonic radiation and hydrogen donors on the viscosity of heavy crude oil. The impact of exposure time, power, duty cycle, and temperature on the viscosity of Iraqi heavy crude oil with 20.32 API was studied. Also, the viscosity of the oil samples, which were mixed with a hydrogen donor (decalin) and subjected to ultrasonic treatment under optimal conditions, was examined to evaluate the combined impact of ultrasonic radiation and hydrogen donor on the viscosity of crude oil. The viscosity experienced a decrease of 52.34% at 2 min of irradiation, 360 W ultrasonic power, 0.8 duty cycle, 35 ⁰C, and 8vol% decalin. To validate the outcomes of the experiments, asphaltene content, s
... Show MoreAbstract The Synthesis in good yields of some new 1,8-Naphthyridine derivatives (1-9) and characterized on the basis of IR and 1H NMR spectra data. The compounds (1) and (6) were utilized as a starting material for the preparing of these compounds.
Objective(s): The aim of this study is to compare the impact strength of a heat cured denture-base acrylic resin
reinforced with metal wire and glass fibers.
Methodology: Forty five specimens were prepared from pink heat cure acrylic resin. Specimens were grouped into;
group-I (control group) which consists of 15 specimens with no reinforcement, group-II which consists of 15 specimens
reinforced with metal wire, and group-III consists of 15 specimens reinforced with glass fibers. Specimens were tested
by using charpy impact machine.
Results: The result showed that there was a highly significant difference in impact strength value among the testing
groups at (P < 0.001).
Conclusion: The impact str
... Show MoreIn this study, the effect of the combination of micro steel fibers and additives (calcium hydroxide and sodium carbonate) on the size of cracks formation and healing them were investigated. This study aims to apply the use of self-healing phenomenon to repair cracks and to enhance the service life of the concrete structures. Micro steel fibers straight type were used in this research with 0.2% and 0.4% by volume of concrete. A weight of 20 and 30 kg/m3 of Ca(OH)2 and 2 and 3 kg/m3 of Na2CO3 were used as a partial cement replacement. The results confirm that the concrete cracks were significantly self-healed up to 30 days re-curing. Cracks width up to 0.2 mm were comp
... Show MoreThe purified frog skin peptides were tested on leukemic patients lymphocytes, which revealed effects of cytotoxicity. Four frogs (Rana ridibunda) were stimulated by single intra-peritoneal injection of norepinephrine-HCl . Five different peptides;1(18) A, 2(19) L, 3(20) I,4(21) E and 5(22) Y were isolated and quantified. The peptide 3(20)I had 5.87% of hemolysis, while healthy human lymphocytes cytotoxic activity was for 2(19)L with inhibition( -10.4%).All peptides were subjected to polyacrylamide gel electrophoresis. The results revealed peptides 1(18)A, 2(19)L, 3(20)I which appeared as low as 10 KDa marker. Theoretically, the whole polypeptide had a molecular weight 7488.61 Dalt
... Show MoreThe effect of different doping ratio (0.3, 0.5, and 0.7) with thickness in the range 300nmand annealed at different temp.(Ta=RT, 473, 573, 673) K on the electrical conductivity and hall effect measurements of AgInTe2thin film have and been investigated AgAlxIn(1-x) Te2 (AAIT) at RT, using thermal evaporation technique all the films were prepared on glass substrates from the alloy of the compound. Electrical conductivity (σ), the activation energies (Ea1, Ea2), Hall mobility and the carrier concentration are investigated as a function of doping. All films consist of two types of transport mechanisms for free carriers. The activation energy (Ea) decreased whereas electrical conductivity increases with increased doping. Results of Hall Effect
... Show MoreThe inhibition effect of crude juice of green and black olive on cancer cell line (RD) in vitro has been studied by depending on micro titration system . Eleven different concentration starting from (916-960) mg/ml of crude juice respectively ,for three periods of exposure(24-48-72)hours. The resulted showed that the inhibition effect dependent on type of olive fruit juice ,concentration of dose ,time of exposure and the high concentration of both type of olive juice increased the growth of cell line while other concentration caused decrease in different rates ,moreover the black juice was more effective than green and 48 hours' time exposure was the best for inhibition.