Search results for: two magnetic phase transitions

Authors: Alaeddin Ebrahimi, Narasimman Sundararajan, Bernhard Pracejus

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Development of salt domes, often a rising from depths of some 10 km or more, causes an intense faulting of the surrounding host rocks (salt tectonics). The fractured rocks then present ideal space for oil that can migrate and get trapped. If such moving of hydrocarbons passes uranium-carrying rock units (e.g., shales), uranium is collected and enriched by organic carbon compounds. Brines from the salt body are also ideal carriers for oxidized uranium species and will further dislocate uranium when in contact with uranium-enriched oils. Uranium then has the potential to mineralize in the vicinity of the dome (blue halite is evidence for radiation having affected salt deposits elsewhere in the world). Based on this knowledge, the Qarat Kibrit salt dome was investigated by a well-established geophysical method like very low frequency electromagnetic (VLF-EM) along five traverses approximately 250 m in length (10 m intervals) in order to identify subsurface fault systems. In-phase and quadrature components of the VLF-EM signal were recorded at two different transmitter frequencies (24.0 and 24.9 kHz). The images of Fraser filtered response of the in-phase components indicate a conductive zone (fault) in the southeast and southwest of the study area. The Karous-Hjelt current density pseudo section delineates subsurface faults at depths between 10 and 40 m. The stacked profiles of the Fraser filtered responses brought out two plausible trends/directions of faults. However, there seems to be no evidence for uranium enrichment has been recorded in this area.

Keywords: salt dome, uranium, fault, in-phase component, quadrature component, Fraser filter, Karous-Hjelt current density

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Authors: Juraj Belan, Lenka Hurtalová, Eva Tillová, Alan Vaško, Milan Uhríčik

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High-pressure turbine (HPT) blades of DV–2 jet engines are made from Ni–base superalloy, a former Soviet Union production, specified as ŽS6K. For improving its high-temperature resistance are blades covered with Al–Si diffusion layer. A regular operation temperature of HPT blades vary from 705°C to 750°C depending on jet engine regime. An over-crossing working temperature range causes degradation of protective alitize layer as well as base material–gamma matrix and gamma prime particles what decreases turbine blade lifetime. High-temperature degradation has mainly diffusion mechanism and causes coarsening of strengthening phase gamma prime and protective alitize layer thickness growing. All changes have a significant influence on high-temperature properties of base material.

Keywords: alitize layer, gamma prime phase, high-temperature degradation, Ni–base superalloy ŽS6K, turbine blade

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Authors: W. V. W. H. Wickramaarachchi, S. Walpalage, S. M. Egodage

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Thermoplastic elastomer (TPE) is a multifunctional polymeric material which possesses a combination of excellent properties of parent materials. Basically, TPE has a rubber phase and a thermoplastic phase which gives processability as thermoplastics. When the rubber phase is partially or fully crosslinked in the thermoplastic matrix, TPE is called as thermoplastic elastomer vulcanizate (TPV). If the rubber phase is non-crosslinked, it is called as thermoplastic elastomer olefin (TPO). Nowadays TPEs are introduced into the commercial market with different products. However, the application of TPE as a roofing material is limited. Out of the commercially available roofing products from different materials, only single ply roofing membranes and plastic roofing sheets are produced from rubbers and plastics. Natural rubber (NR) and high density polyethylene (HDPE) are used in various industrial applications individually with some drawbacks. Therefore, this study was focused to develop both TPO and TPV blends from NR and HDPE at different compositions and then to identify the best blend composition to use as a roofing material. A series of blends by varying NR loading from 10 wt% to 50 wt%, at 10 wt% intervals, were prepared using a twin screw extruder. Dicumyl peroxide was used as a crosslinker for TPV. The standard properties for a roofing material like tensile properties tear strength, hardness, impact strength, water absorption, swell/gel analysis and thermal characteristics of the blends were investigated. Change of tensile strength after exposing to UV radiation was also studied. Tensile strength, hardness, tear strength, melting temperature and gel content of TPVs show higher values compared to TPOs at every loading studied, while water absorption and swelling index show lower values, suggesting TPVs are more suitable than TPOs for roofing applications. Most of the optimum properties were shown at 10/90 (NR/HDPE) composition. However, high impact strength and gel content were shown at 20/80 (NR/HDPE) composition. Impact strength, as being an energy absorbing property, is the most important for a roofing material in order to resist impact loads. Therefore, 20/80 (NR/HDPE) is identified as the best blend composition. UV resistance and other properties required for a roofing material could be achieved by incorporating suitable additives to TPVs.

Keywords: thermoplastic elastomer, natural rubber, high density polyethylene, roofing material

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Authors: Osman Adiguzel

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Shape memory effect is a peculiar property exhibited by certain alloy systems and based on martensitic transformation, and shape memory properties are closely related to the microstructures of the material. Shape memory effect is linked with martensitic transformation, which is a solid state phase transformation and occurs with the cooperative movement of atoms by means of lattice invariant shears on cooling from high-temperature parent phase. Lattice twinning and detwinning can be considered as elementary processes activated during the transformation. Thermally induced martensite occurs as martensite variants, in self-accommodating manner and consists of lattice twins. Also, this martensite is called the twinned martensite or multivariant martensite. Deformation of shape memory alloys in martensitic state proceeds through a martensite variant reorientation. The martensite variants turn into the reoriented single variants with deformation, and the reorientation process has great importance for the shape memory behavior. Copper based alloys exhibit this property in metastable β- phase region, which has DO3 –type ordered lattice in ternary case at high temperature, and these structures martensiticaly turn into the layered complex structures with lattice twinning mechanism, on cooling from high temperature parent phase region. The twinning occurs as martensite variants with lattice invariant shears in two opposite directions, <110 > -type directions on the {110}- type plane of austenite matrix. Lattice invariant shear is not uniform in copper based ternary alloys and gives rise to the formation of unusual layered structures, like 3R, 9R, or 18R depending on the stacking sequences on the close-packed planes of the ordered lattice. The unit cell and periodicity are completed through 18 atomic layers in case of 18R-structure. On the other hand, the deformed material recovers the original shape on heating above the austenite finish temperature. Meanwhile, the material returns to the twinned martensite structures (thermally induced martensite structure) in one way (irreversible) shape memory effect on cooling below the martensite finish temperature, whereas the material returns to the detwinned martensite structure (deformed martensite) in two-way (reversible) shape memory effect. Shortly one can say that the microstructural mechanisms, responsible for the shape memory effect are the twinning and detwinning processes as well as martensitic transformation. In the present contribution, x-ray diffraction, transmission electron microscopy (TEM) and differential scanning calorimetry (DSC) studies were carried out on two copper-based ternary alloys, CuZnAl, and CuAlMn.

Keywords: shape memory effect, martensitic transformation, twinning and detwinning, layered structures

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Authors: Zhaopeng Zhu, Xianzhi Song, Gensheng Li, Shuo Zhu, Shiming Duan, Xuezhe Yao

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Accurate calculation of wellbore pressure is of great significance to prevent wellbore risk during drilling. The traditional mechanism model needs a lot of iterative solving procedures in the calculation process, which reduces the calculation efficiency and is difficult to meet the demand of dynamic control of wellbore pressure. In recent years, many scholars have introduced artificial intelligence algorithms into wellbore pressure calculation, which significantly improves the calculation efficiency and accuracy of wellbore pressure. However, due to the ‘black box’ property of intelligent algorithm, the existing intelligent calculation model of wellbore pressure is difficult to play a role outside the scope of training data and overreacts to data noise, often resulting in abnormal calculation results. In this study, the multi-phase flow mechanism is embedded into the objective function of the neural network model as a constraint condition, and an intelligent prediction model of wellbore pressure under the constraint condition is established based on more than 400,000 sets of pressure measurement while drilling (MPD) data. The constraint of the multi-phase flow mechanism makes the prediction results of the neural network model more consistent with the distribution law of wellbore pressure, which overcomes the black-box attribute of the neural network model to some extent. The main performance is that the accuracy of the independent test data set is further improved, and the abnormal calculation values basically disappear. This method is a prediction method driven by MPD data and multi-phase flow mechanism, and it is the main way to predict wellbore pressure accurately and efficiently in the future.

Keywords: multiphase flow mechanism, pressure while drilling data, wellbore pressure, mechanism constraints, combined drive

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Authors: Mohamad Saab, Florent Real, Francois Virot, Laurent Cantrel, Valerie Vallet

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All spent nuclear fuel reprocessing plants use the PUREX process (Plutonium Uranium Refining by Extraction), which is a liquid-liquid extraction method. The organic extracting solvent is a mixture of tri-n-butyl phosphate (TBP) and hydrocarbon solvent such as hydrogenated tetra-propylene (TPH). By chemical complexation, uranium and plutonium (from spent fuel dissolved in nitric acid solution), are separated from fission products and minor actinides. During a normal extraction operation, uranium is extracted in the organic phase as the UO₂(NO₃)₂(TBP)₂ complex. The TBP solvent can form an explosive mixture called red oil when it comes in contact with nitric acid. The formation of this unstable organic phase originates from the reaction between TBP and its degradation products on the one hand, and nitric acid, its derivatives and heavy metal nitrate complexes on the other hand. The decomposition of the red oil can lead to violent explosive thermal runaway. These hazards are at the origin of several accidents such as the two in the United States in 1953 and 1975 (Savannah River) and, more recently, the one in Russia in 1993 (Tomsk). This raises the question of the exothermicity of reactions that involve TBP and all other degradation products, and calls for a better knowledge of the underlying chemical phenomena. A simulation tool (Alambic) is currently being developed at IRSN that integrates thermal and kinetic functions related to the deterioration of uranyl nitrates in organic and aqueous phases, but not of the n-butyl phosphate. To include them in the modeling scheme, there is an urgent need to obtain the thermodynamic and kinetic functions governing the deterioration processes in liquid phase. However, little is known about the thermodynamic properties, like standard enthalpies of formation, of the n-butyl phosphate molecules and of the UO₂(NO₃)₂(TBP)₂ UO₂(NO₃)₂(HDBP)(TBP) and UO₂(NO₃)₂(HDBP)₂ complexes. In this work, we propose to estimate the thermodynamic properties with Quantum Methods (QM). Thus, in the first part of our project, we focused on the mono, di, and tri-butyl complexes. Quantum chemical calculations have been performed to study several reactions leading to the formation of mono-(H₂MBP), di-(HDBP), and TBP in gas and liquid phases. In the gas phase, the optimal structures of all species were optimized using the B3LYP density functional. Triple-ζ def2-TZVP basis sets were used for all atoms. All geometries were optimized in the gas-phase, and the corresponding harmonic frequencies were used without scaling to compute the vibrational partition functions at 298.15 K and 0.1 Mpa. Accurate single point energies were calculated using the efficient localized LCCSD(T) method to the complete basis set limit. Whenever species in the liquid phase are considered, solvent effects are included with the COSMO-RS continuum model. The standard enthalpies of formation of TBP, HDBP, and H2MBP are finally predicted with an uncertainty of about 15 kJ mol⁻¹. In the second part of this project, we have investigated the fundamental properties of three organic species that mostly contribute to the thermal runaway: UO₂(NO₃)₂(TBP)₂, UO₂(NO₃)₂(HDBP)(TBP), and UO₂(NO₃)₂(HDBP)₂ using the same quantum chemical methods that were used for TBP and its derivatives in both the gas and the liquid phase. We will discuss the structures and thermodynamic properties of all these species.

Keywords: PUREX process, red oils, quantum chemical methods, hydrolysis

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Authors: Serkan Sayin, Songul F. Varol

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High attention on the organic light-emitting diodes has been paid since their efficient properties in the flat panel displays, and solid-state lighting was realized. Because of their high efficient electroluminescence, brightness and providing eminent in the emission range, organic light emitting diodes have been preferred a material compared with the other materials consisting of the liquid crystal. Calixarenes obtained from the reaction of p-tert-butyl phenol and formaldehyde in a suitable base have been potentially used in various research area such as catalysis, enzyme immobilization, and applications, ion carrier, sensors, nanoscience, etc. In addition, their tremendous frameworks, as well as their easily functionalization, make them an effective candidate in the applied chemistry. Herein, a calix[4]arene derivative has been synthesized, and its structure has been fully characterized using Fourier Transform Infrared Spectrophotometer (FTIR), proton nuclear magnetic resonance (¹H-NMR), carbon-13 nuclear magnetic resonance (¹³C-NMR), liquid chromatography-mass spectrometry (LC-MS), and elemental analysis techniques. The calixarene derivative has been employed as an emitting layer in the fabrication of the organic light-emitting diodes. The optical and electrochemical features of calixarane-contained organic light-emitting diodes (Clx-OLED) have been also performed. The results showed that Clx-OLED exhibited blue emission and high external quantum efficacy. As a conclusion obtained results attributed that the synthesized calixarane derivative is a promising chromophore with efficient fluorescent quantum yield that provides it an attractive candidate for fabricating effective materials for fluorescent probes and labeling studies. This study was financially supported by the Scientific and Technological Research Council of Turkey (TUBITAK Grant no. 117Z402).

Keywords: calixarene, OLED, supramolecular chemistry, synthesis

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Authors: Anjela Koblischka-Veneva, Michael R. Koblischka

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To increase the flux pinning performance of bulk YBa2Cu3O7-δ (YBCO or Y-123) superconductors, it is common to employ secondary phase particles, either Y2BaCuO5 (Y-211) particles created during the growth of the samples or additionally added (nano)particles of various types, embedded in the superconducting Y-123 matrix. As the crystallographic parameters of all the particles indicate a misfit to Y-123, there will be residual strain within the Y-123 matrix around such particles. With a dedicated analysis of electron backscatter diffraction (EBSD) data obtained on various bulk, Y-123 superconductor samples, the strain distribution around such embedded secondary phase particles can be revealed. The results obtained are presented in form of Kernel Average Misorientation (KAM) mappings. Around large Y-211 particles, the strain can be so large that YBCO subgrains are formed. Therefore, it is essential to properly control the particle size as well as their distribution within the bulk sample to obtain the best performance. The impact of the strain distribution on the flux pinning properties is discussed.

Keywords: Bulk superconductors, EBSD, Strain, YBa2Cu3Oy

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Authors: Atabaev I. G., Fayziev Sh. A., Irmatova Sh. K.

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Raw materials with high content of Kalium oxide widely used in ceramic technology for prevention or decreasing of deformation of ceramic goods during drying process and under thermal annealing. Becouse to low melting temperature it is also used to decreasing of the temperature of thermal annealing during fabrication of ceramic goods [1,2]. So called “Porceline or China stones” - quartz-sericite (muscovite) minerals is also can be used for prevention of deformation as the content of Kalium oxide in muscovite is rather high (SiO2, + KAl2[AlSi3O10](OH)2). [3] . To estimation of possibility of use of this mineral for ceramic manufacture, in the presented article the influence of thermal processing on phase and a chemical content of this raw material is investigated. As well as to other ceramic raw materials (kaoline, white burning clays) the basic requirements of the industry to quality of "a porcelain stone» are following: small size of particles, relative high uniformity of disrtribution of components and phase, white color after burning, small content of colorant oxides or chromophores (Fe2O3, FeO, TiO2, etc) [4,5]. In the presented work natural minerale from the Boynaksay deposit (Uzbekistan) is investigated. The samples was mechanically polished for investigation by Scanning Electron Microscope. Powder with size of particle up to 63 μm was used to X-ray diffractometry and chemical analysis. The annealing of samples was performed at 900, 1120, 1350oC during 1 hour. Chemical composition of Boynaksay raw material according to chemical analysis presented in the table 1. For comparison the composition of raw materials from Russia and USA are also presented. In the Boynaksay quartz – sericite the average parity of quartz and sericite makes 55-60 and 30-35 % accordingly. The distribution of quartz and sericite phases in raw material was investigated using electron probe scanning electronic microscope «JEOL» JXA-8800R. In the figure 1 the scanning electron microscope (SEM) micrograps of the surface and the distributions of Al, Si and K atoms in the sample are presented. As it seen small granular, white and dense mineral includes quartz, sericite and small content of impurity minerals. Basically, crystals of quartz have the sizes from 80 up to 500 μm. Between quartz crystals the sericite inclusions having a tablet form with radiant structure are located. The size of sericite crystals is ~ 40-250 μm. Using data on interplanar distance [6,7] and ASTM Powder X-ray Diffraction Data it is shown that natural «a porcelain stone» quartz – sericite consists the quartz SiO2, sericite (muscovite type) KAl2[AlSi3O10](OH)2 and kaolinite Al203SiO22Н2О (See Figure 2 and Table 2). As it seen in the figure 3 and table 3a after annealing at 900oC the quartz – sericite contains quartz – SiO2 and muscovite - KAl2[AlSi3O10](OH)2, the peaks related with Kaolinite are absent. After annealing at 1120oC the full disintegration of muscovite and formation of mullite phase Al203 SiO2 is observed (the weak peaks of mullite appears in fig 3b and table 3b). After annealing at 1350oC the samples contains crystal phase of quartz and mullite (figure 3c and table 3с). Well known Mullite gives to ceramics high density, abrasive and chemical stability. Thus the obtained experimental data on formation of various phases during thermal annealing can be used for development of fabrication technology of advanced materials. Conclusion: The influence of thermal annealing in the interval 900-1350oC on phase composition and structure of quartz-sericite minerale is investigated. It is shown that during annealing the phase content of raw material is changed. After annealing at 1350oC the samples contains crystal phase of quartz and mullite (which gives gives to ceramics high density, abrasive and chemical stability).

Keywords: quartz-sericite, kaolinite, mullite, thermal processing

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Authors: Michael Huber, Maximilian J. Poller, Jens Tochtermann, Wolfgang Korth, Andreas Jess, Jakob Albert

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Aside from the desulfurisation, the denitrogenation of fuels is of great importance to minimize the environmental impact of transport emissions. The oxidative reaction pathway of organic nitrogen in the catalytic oxidative denitrogenation could be successfully elucidated. This is the first time such a pathway could be traced in detail in non-microbial systems. It was found that the organic nitrogen is first oxidized to nitrate, which is subsequently reduced to molecular nitrogen via nitrous oxide. Hereby, the organic substrate serves as a reducing agent. The discovery of this pathway is an important milestone for the further development of fuel denitrogenation technologies. The United Nations aims to counteract global warming with Net Zero Emissions (NZE) commitments; however, it is not yet foreseeable when crude oil-based fuels will become obsolete. In 2021, more than 50 million barrels per day (mb/d) were consumed for the transport sector alone. Above all, heteroatoms such as sulfur or nitrogen produce SO₂ and NOx during combustion in the engines, which is not only harmful to the climate but also to health. Therefore, in refineries, these heteroatoms are removed by hy-drotreating to produce clean fuels. However, this catalytic reaction is inhibited by the basic, nitrogenous reactants (e.g., quinoline) as well as by NH3. The ion pair of the nitrogen atom forms strong pi-bonds to the active sites of the hydrotreating catalyst, which dimin-ishes its activity. To maximize the desulfurization and denitrogenation effectiveness in comparison to just extraction and adsorption, selective oxidation is typically combined with either extraction or selective adsorption. The selective oxidation produces more polar compounds that can be removed from the non-polar oil in a separate step. The extraction step can also be carried out in parallel to the oxidation reaction, as a result of in situ separation of the oxidation products (ECODS; extractive catalytic oxidative desulfurization). In this process, H8PV5Mo7O40 (HPA-5) is employed as a homogeneous polyoxometalate (POM) catalyst in an aqueous phase, whereas the sulfur containing fuel components are oxidized after diffusion from the organic fuel phase into the aqueous catalyst phase, to form highly polar products such as H₂SO₄ and carboxylic acids, which are thereby extracted from the organic fuel phase and accumulate in the aqueous phase. In contrast to the inhibiting properties of the basic nitrogen compounds in hydrotreating, the oxidative desulfurization improves with simultaneous denitrification in this system (ECODN; extractive catalytic oxidative denitrogenation). The reaction pathway of ECODS has already been well studied. In contrast, the oxidation of nitrogen compounds in ECODN is not yet well understood and requires more detailed investigations.

Keywords: oxidative reaction pathway, denitrogenation of fuels, molecular catalysis, polyoxometalate

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Authors: L. A. Ostrovsky, Yu. A. Stepanyants

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Effect of Earth rotation on nonlinear waves is a practically important and theoretically challenging problem of fluid mechanics and geophysics. Whereas the large-scale, geostrophic processes such as Rossby waves are a classical object of oceanic and atmospheric physics, rotation effects on mesoscale waves are not well studied. In particular, the Coriolis force can radically modify the behavior of nonlinear internal gravity waves in the ocean having spatial scales of 1-10 kilometers and time durations of few hours. In the last decade, such a non-trivial behavior was observed more than once. Similar effects are possible for magnetic sound in the ionosphere. Here we outline the main physical peculiarities in the behavior of nonlinear internal waves due to the rotation effect and present some results of our recent studies. The consideration is based on the fourth-order equation derived by one of the authors as a rotation-modified Korteweg–de Vries (rKdV) equation which includes two types of dispersion: one is responsible for the finiteness of depth as in the classical KdV equation; another is due to the Coriolis effect. This equation is, in general, non-integrable; moreover, under the conditions typical of oceanic waves (positive dispersion parameter), it does not allow solitary solutions at all. In the opposite case (negative dispersion) which is possible for, e.g., magnetic sound, solitary solutions do exist and can form complex bound states (multisoliton). Another non-trivial properties of nonlinear internal waves with rotation include, to name a few, the ‘terminal’ damping of the initial KdV soliton disappearing in a finite time due to radiation losses caused by Earth’s rotation, and eventual transformation of a KdV soliton into a wave packet (an envelope soliton). The new results to be discussed refer to the interaction of a soliton with a long background wave. It is shown, in particular, that in this case internal solitons can exist since the radiation losses are compensated by energy pumping from the background wave. Finally, the relevant oceanic observations of rotation effect on internal waves are briefly described.

Keywords: Earth rotation, internal waves, nonlinear waves, solitons

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Authors: K. Mehmood, Muhammad Asif Rafiq, A. Nasir Khan, M. Mudassar Rauf

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Air plasma spraying system was utilized to deposit Ni3Al coatings on AISI 321 steel samples. After thermal spraying, the nickel aluminide intermetallic coatings were isothermal heat treated at various temperatures. In this regard, temperatures from 500 °C to 800 °C with 100 °C increments were selected. The coatings were soaked for 10, 30, 60 and 100 hours at the mentioned temperatures. These coatings were then tested by a pin on disk method. It was observed that the coatings exposed at comparatively higher temperature experienced lower wear rate. The decrease in wear rate is due to the formation of NiO phase. Further, the as sprayed and heat treated coatings were characterized by other tools such as Microhardness testing, optical and scanning electron microscopy (SEM) and X-Ray diffraction analysis. After isothermal heat treatment, NiO was observed the main phase by X-Ray diffraction technique. Moreover, the surface hardness was also determined higher than cross sectional hardness.

Keywords: air plasma spraying, Ni -20Al, tribometer, intermetallic coating, nickel aluminide

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Authors: Rafal Bryk, Holger Schmidt, Thomas Mull, Ingo Ganzmann, Oliver Herbst

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Prediction of the two-phase water mixture level during fast depressurization of the Reactor Pressure Vessel (RPV) resulting from an accident scenario is an important issue from the view point of the reactor safety. Since the level swell may influence the behavior of some passive safety systems, it has been recognized that an assumption which at the beginning may be considered as a conservative one, not necessary leads to a conservative result. This paper discusses outcomes obtained during simulations of the water dynamics and heat transfer during sudden depressurization of a vessel filled up to a certain level with liquid water under saturation conditions and with the rest of the vessel occupied by saturated steam. In case of the pressure decrease e.g. due to the main steam line break, the liquid water evaporates abruptly, being a reason thereby, of strong transients in the vessel. These transients and the sudden emergence of void in the region occupied at the beginning by liquid, cause elevation of the two-phase mixture. In this work, several models calculating the water collapse and swell levels are presented and validated against experimental data. Each of the models uses different approach to calculate void fraction. The object-oriented models were developed with the Modelica modelling language and the OpenModelica environment. The models represent the RPV of the Integral Test Facility Karlstein (INKA) – a dedicated test rig for simulation of KERENA – a new Boiling Water Reactor design of Framatome. The models are based on dynamic mass and energy equations. They are divided into several dynamic volumes in each of which, the fluid may be single-phase liquid, steam or a two-phase mixture. The heat transfer between the wall of the vessel and the fluid is taken into account. Additional heat flow rate may be applied to the first volume of the vessel in order to simulate the decay heat of the reactor core in a similar manner as it is simulated at INKA. The comparison of the simulations results against the reference data shows a good agreement.

Keywords: boiling water reactor, level swell, Modelica, RPV depressurization, thermal-hydraulics

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Authors: Yakup Sahin, Naim Suleyman Ting, Ismail Aksoy

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In this paper, a single phase soft switched Zero Voltage Transition and Zero Current Transition (ZVT-ZCT) Power Factor Correction (PFC) boost converter is proposed. In the proposed PFC converter, the main switch turns on with ZVT and turns off with ZCT without any additional voltage or current stresses. Auxiliary switch turns on and off with zero current switching (ZCS). Also, the main diode turns on with zero voltage switching (ZVS) and turns off with ZCS. The proposed converter has features like low cost, simple control and structure. The output current and voltage are controlled by the proposed PFC converter in wide line and load range. The theoretical analysis of converter is clarified and the operating steps are given in detail. The simulation results of converter are obtained for 500 W and 100 kHz. It is observed that the semiconductor devices operate with soft switching (SS) perfectly. So, the switching power losses are minimum. Also, the proposed converter has 0.99 power factor with sinusoidal current shape.

Keywords: power factor correction, zero-voltage transition, zero-current transition, soft switching

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Authors: Rozalina Keremedchieva, Ivan Svinyarov, Milen G. Bogdanov

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In continuation of a research project on the application of ionic liquids (ILs) as an alternative to the conventional organic solvents used in the recovery of value added chemicals of industrial interest1-3 we developed a procedure for back extraction and isolation in pure form of the biologically active alkaloid glaucine from IL-based aqueous solutions. One of the approaches applied was the formation of two-phase systems (IL-ATPS) by the addition of kosmotropic salts to the plant extract. The ability of the salts (Na2CO3, MgSO4, (NH4)2SO4, NaH2PO4) to induce the formation of two-phase systems and the influence of pH value on the partition coefficients of glaucine was comprehensively studied. As a result, it was found that the target alkaloid is preferably partitioned into the IL-rich phase regardless of the pH value of the medium and thus shows the inapplicability of the approach used for the isolation of the target compound from the ionic liquid. However, the results obtained can be used as a platform for the development of an analytical method for the quantitative determination of low concentrations of glaucine in biological samples. We further examined the ability of a series of organic solvents such as diethyl ether, Tert-butylmethyl ether, ethyl acetate, butyl acetate, toluene, chloroform, dichloromethane to recover glaucine form raw IL-based aqueous extracts. Optimal conditions for quantitative extraction of glaucine into chloroform were found from which, after removal of the solvent and subsequent recrystallization from ethanol, the target compound was isolated in a high purity as a hydrobromide salt – The form in which it entrance as an active ingredient in various medicines.

Keywords: natural products, ionic liquids, solid-liquid extraction, liquid-liquid extraction

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Authors: Hong-Min Kim, Da-Som Han, Myong-Hoon Lee

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CLCs (Cholesteric liquid crystals) draw tremendous interest due to their potential in various applications such as cholesteric color filters in LCD devices. CLC possesses helical molecular orientation which is induced by a chiral dopant molecules mixed with nematic liquid crystals. The efficiency of a chiral dopant is quantified by the HTP (helical twisting power). In this work, we designed and synthesized a series of new chiral dopants having a Schiff’s base imine structure with different alkyl chain lengths (butyl, hexyl and octyl) from chiral naphthyl amine by two-step reaction. The structures of new chiral dopants were confirmed by 1H-NMR and IR spectroscopy. The properties were investigated by DSC (differential scanning calorimetry calorimetry), POM (polarized optical microscopy) and UV-Vis spectrophotometer. These solid state chiral dopants showed excellent solubility in nematic LC (MLC-6845-000) higher than 17wt%. We prepared the CLC(Cholesteric Liquid Crystal) cell by mixing nematic LC (MLC-6845-000) with different concentrations of chiral dopants and injecting into the sandwich cell of 5μm cell gap with antiparallel alignment. The cholesteric liquid crystal phase was confirmed from POM, in which all the samples showed planar phase, a typical phase of the cholesteric liquid crystals. The HTP (helical twisting power) is one of the most important properties of CLC. We measured the HTP values from the UV-Vis transmittance spectra of CLC cells with varies chiral dopant concentration. The HTP values with different alkyl chains are as follows: butyl chiral dopant=29.8μm-1; hexyl chiral dopant= 31.8μm-1; octyl chiral dopant=27.7μm-1. We obtained the red, green and blue reflection color from CLC cells, which can be used as color filters in LCDs applications.

Keywords: cholesteric liquid crystal, color filter, display, HTP

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Authors: Shashank Patidar, Sumit Kumar, Atul Srivastava, Suneet Singh

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Present work is concerned with the numerical investigation of thermal response of biological tissues during laser-based photo-thermal therapy for destroying cancerous/abnormal cells with minimal damage to the surrounding normal cells. Light propagation through the biological sample is mathematically modelled by transient radiative transfer equation. In the present work, application of the Lattice Boltzmann Method is extended to analyze transport of short-pulse radiation in a participating medium.In order to determine the two-dimensional temperature distribution inside the tissue medium, the RTE has been coupled with Penne’s bio-heat transfer equation based on Fourier’s law by several researchers in last few years.

Keywords: lattice Boltzmann method, transient radiation transfer equation, dual phase lag model

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Authors: Sakinah Idris, Gabrine Jagersma, Bjorn Jaime Van Pelt, Kirstin Greaves-Lord

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Background: The PEERS (Program for the Education and Enrichment of Relational Skills) intervention can be considered a well-established, evidence-based intervention in the USA. However, testing the efficacy of cultural adaptations of PEERS is still ongoing. More and more, the involvement of all stakeholders in the development and evaluation of interventions is acknowledged as crucial for the longer term implementation of interventions across settings. Therefore, in the current project, teens with ASD (Autism Spectrum Disorder), their neurotypical peers, parents, teachers, as well as clinicians were involved in the development and evaluation of the Dutch version of PEERS. Objectives: The current presentation covers (1) the formative phase and (2) the preliminary adaptation test phase of the cultural adaptation of evidence-based interventions. In the formative phase, we aim to describe the process of adaptation of the PEERS program to the Dutch culture and care system. In the preliminary adaptation phase, we will present results from the preliminary adaptation test among 32 adolescents with ASD. Methods: In phase 1, a group discussion on common vocabulary was conducted among 70 teenagers (and their teachers) from special and regular education aged 12-18 years old. This inventory concerned 14 key constructs from PEERS, e.g., areas of interests, locations for making friends, common peer groups and crowds inside and outside of school, activities with friends, commonly used ways for electronic communication, ways for handling disagreements, and common teasing comebacks. Also, 15 clinicians were involved in the translation and cultural adaptation process. The translation and cultural adaptation process were guided by the research team, and who included input and feedback from all stakeholders through an iterative feedback incorporation procedure. In phase 2, The parent-reported Social Responsiveness Scale (SRS), the Test of Adolescent Social Skills Knowledge (TASSK), and the Quality of Socialization Questionnaire (QSQ) were assessed pre- and post-intervention to evaluate potential treatment outcome. Results: The most striking cultural adaptation - reflecting the standpoints of all stakeholders - concerned the strategies for handling rumors and gossip, which were suggested to be taught using a similar approach as the teasing comebacks, more in line with ‘down-to-earth’ Dutch standards. The preliminary testing of this adapted version indicated that the adolescents with ASD significantly improved their social knowledge (TASSK; t₃₁ = -10.9, p < .01), social experience (QSQ-Parent; t₃₁ = -4.2, p < .01 and QSQ-Adolescent; t₃₂ = -3.8, p < .01), and in parent-reported social responsiveness (SRS; t₃₃ = 3.9, p < .01). In addition, subjective evaluations of teens with ASD, their parents and clinicians were positive. Conclusions: In order to further scrutinize the effectiveness of the Dutch version of the PEERS intervention, we recommended performing a larger scale randomized control trial (RCT) design, for which we provide several methodological considerations.

Keywords: cultural adaptation, PEERS, preliminary testing, translation

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Authors: Hafida Bouarfa, Mohamed Abed

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The main object of our work is the development and the validation of a system indicated Fuzzy Vulnerability. Fuzzy Vulnerability uses a fuzzy representation in order to tolerate the imprecision during the description of construction. At the the second phase, we evaluated the similarity between the vulnerability of a new construction and those of the whole of the historical cases. This similarity is evaluated on two levels: 1) individual similarity: bases on the fuzzy techniques of aggregation; 2) Global similarity: uses the increasing monotonous linguistic quantifiers (RIM) to combine the various individual similarities between two constructions. The third phase of the process of Fuzzy Vulnerability consists in using vulnerabilities of historical constructions narrowly similar to current construction to deduce its estimate vulnerability. We validated our system by using 50 cases. We evaluated the performances of Fuzzy Vulnerability on the basis of two basic criteria, the precision of the estimates and the tolerance of the imprecision along the process of estimation. The comparison was done with estimates made by tiresome and long models. The results are satisfactory.

Keywords: case based reasoning, fuzzy logic, fuzzy case based reasoning, seismic vulnerability

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Authors: Ming Yi Hsu, Hui Jung Chao

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The anxiety and depression adolescents in Taiwan experience can cause suicide attempts and result in unfortunate deaths. An effective method for relieving anxiety and depression is brisk walking; a moderate and low intensity aerobic exercise, which uses large muscle groups rhythmically. The research purpose was to investigate the effects of a 12-week, school-based, brisk-walking program in decreasing anxiety and depression, and in improving self-concept among high school students living in central Taiwan. A quasi-experiment using the time series design (T1 T2 X T3 T4) was conducted. The Beck Youth Inventories 2 (BYI-II) Chinese version was given four times: the first time T1 was in the 4th week prior to intervention, T2 was in the intervention week, T3 was in the 6th week after the start of the intervention period and T4 was in the 12th week post intervention. The baseline phase of the time series constituted T1 and T2. The intervention phase constituted T2, T3, and T4. The amounts of brisk walking were recorded by self-report The Generalized Estimating Equation (GEE) was used to examine the effects of brisk walking on anxiety, depression, and self-concept. The independent t-test was used to compare mean scores on three dependent variables between brisk walking over and less than 90-minutes per week. Findings revealed that levels of anxiety and self-concept had nonsignificant change during the baseline phase, while the level of depression increased significantly. In contrast, the study demonstrated significant decreases in anxiety and depression as well as increases in positive self-concept (p=.001, p<.001, p=.017) during the intervention phase. Furthermore, a subgroup analysis was completed on participants who demonstrated elevated anxiety (23.4%), and depression (29.7%), and below average self-concept (18.6%) at baseline (T2). The subgroup of anxious, depressed, or low self-concept participants who received the brisk-walking intervention demonstrated significant decreases in anxiety and depression, and significant increases in self-concept scores. Participants who engaged in brisk walking over 90 minutes per week reported decreased mean scores on anxiety (t=-2.395, p=.035) and depression (t=-2.142, p=.036) in contrast with those who engaged in brisk-walking time less than 90 minutes per week. Regarding the effects on participants whose anxiety, scores were within the normal range at baseline, there was demonstrated significant decrease in the level of anxiety when they increased their time on brisk walking before each term examination. Overall, the brisk-walking program was effective and feasible to promote adolescents’ mental health by decreasing anxiety and depression as well as elevating self-concept. It also helped adolescents from anxiety before term examinations.

Keywords: adolescents, anxiety, depression, self-concept

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Authors: M. Hanif Irsyada, Rifaldy, Arif Lutfi Namury, Syahreza S. Angkasa, Khalid Rizky, Ricky Aryanto, M. Alfiyan Bagus, Excobar Arman, Fahri Septianto, Firman Najib Wibisana

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Galunggung Mountain is an active volcano in Indonesia, precisely on the island of Java. This area is included in the Sunda Sunda arc formed by the tendency of the Australian oceanic plate to Eurasian continental plate. This research was conducted to determine the characteristics and document the mineralogical composition of the Galunggung eruption of the second phase 1982-1983. In fragment samples, petrographic analysis is carried out under a qualitative and quantitative polarizing microscope. This sample was obtained from the second phase eruption in the Cibanjanj formation. Based on the analysis results obtained filter texture characteristics, olivine parallel growth, lamellar structure, glass inclusion, plagioclase zonation and obtained special texture in the gabbroic cummulate. The mineral composition consists of phenocryst plagioclase (41vol%), pyroxene (26vol%), olivin (4vol%) and mineral opaque (29vol%). Microlite minerals consist of plagioclase (31.95vol%), pyroxene (12.09vol%), opaque minerals (55.96vol%). This research is expected to be developed by further researchers to be able to explain in more detail related to Galunggung mountain with 3 phases of eruption that are so intense. Also, it is expected to explain the structural characteristics and mineralogical composition that can be used to determine the origin of all the results of the Galunggung eruption 1982-1983.

Keywords: Galunggung eruption, mineralogical composition, texture characterization, gabbroic cumulate

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Authors: Ruth Catacolí, Hector Garcia

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Colombia Urban Areas shows a decreasing of their air quality, no matter the actions developed by the Government facing the mitigation of pressure factors related with air pollution. Examples of these actions were the fossil fuel quality improvement policies (FFQI). This study evaluated the impact of three FFQI in the air quality of Bogotá during the period 1990 - 2006: The phase-out of lead in the gasoline; the sulfur reduction in diesel oil consumed in Bogotá and the oxygenation of gasoline through the addition of ethanol. The results indicate that only the policy of phase-out of lead in gasoline has been effective, showing dropping of lead oxides concentration in the air. Some stakeholders believe that the FFQI evaluated in the study are environmental policies, but no one of these policies has been supported by an environmental impact assessment that shows specific benefits in air quality. The research includes some fuel policy elements to achieve positive impact on the air quality in the urban centers of Colombia.

Keywords: policy assessment, fuel quality, urban air quality, air quality management

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Authors: Neha Kanodia, M. Kamil

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Properties of mono layers of Pluronic F127 at air/water interface have been investigated by using Langmuir trough method. Pluronic F127 is a triblock copolymer of poly (ethyleneoxide) (PEO groups)– poly (propylene oxide) (PO groups)–poly(ethylene oxide) (PEO groups). Surface pressure versus mean molecular area isotherms is studied. The isotherm of the mono layer showed the characteristics of a pancake-to-brush transition upon compression of the mono layer. The effect of adding surfactant (SDS) to polymer and the effect of increasing loading on polymer was also studied. The effect of repeated compression and expansion cycle (or hysteresis curve) is investigated to know about stability of the film formed. Static elasticity of mono layer gives information about molecular arrangement, phase structure and phase transition.

Keywords: surface-pressure, mean molecular area isotherms, hysteresis, static elasticity

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Authors: Yasmine Abu Adla, Racha Soubra, Milana Kasab, Mohamad O. Diab, Aly Chkeir

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Over the past several years, researchers have shown a great interest in assessing the mobility of elderly people to measure their functional status. Usually, such an assessment is done by conducting tests that require the subject to walk a certain distance, turn around, and finally sit back down. Consequently, this study aims to provide an at home monitoring system to assess the patient’s status continuously. Thus, we proposed a technique to automatically detect when a subject sits down while walking at home. In this study, we utilized a Doppler radar system to capture the motion of the subjects. More than 20 features were extracted from the radar signals, out of which 11 were chosen based on their intraclass correlation coefficient (ICC > 0.75). Accordingly, the sequential floating forward selection wrapper was applied to further narrow down the final feature vector. Finally, 5 features were introduced to the linear discriminant analysis classifier, and an accuracy of 93.75% was achieved as well as a precision and recall of 95% and 90%, respectively.

Keywords: Doppler radar system, stand-to-sit phase, TUG test, machine learning, classification

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Authors: Adrian Niewiadomski, Barbara Surma, Katarzyna Kolodziejak, Dorota A. Pawlak

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Oxide-oxide eutectic is attracting increasing interest of scientific community because of their unique properties and numerous potential applications. Some of the most interesting examples of applications are metamaterials, glucose sensors, photoactive materials, thermoelectric materials, and photocatalysts. Their unique properties result from the fact that composite materials consist of two or more phases. As a result, these materials have additive and product properties. Additive properties originate from particular phases while product properties originate from the interaction between phases. MnTiO3-TiO2 eutectic is one of such materials. TiO2 is a well-known semiconductor, and it is used as a photocatalyst. Moreover, it may be used to produce solar cells, in a gas sensing devices and in electrochemistry. MnTiO3 is a semiconductor and antiferromagnetic. Therefore it has potential application in integrated circuits devices, and as a gas and humidity sensor, in non-linear optics and as a visible-light activated photocatalyst. The above facts indicate that eutectic MnTiO3-TiO2 constitutes an extremely promising material that should be studied. Despite that Raman spectroscopy is a powerful method to characterize materials, to our knowledge Raman studies of eutectics are very limited, and there are no studies of the MnTiO3-TiO2 eutectic. While to our knowledge the papers regarding this material are scarce. The MnTiO3-TiO2 eutectic, as well as TiO2 and MnTiO3 single crystals, were grown by the micro-pulling-down method at the Institute of Electronic Materials Technology in Warsaw, Poland. A nitrogen atmosphere was maintained during whole crystal growth process. The as-grown samples of MnTiO3-TiO2 eutectic, as well as TiO2 and MnTiO3 single crystals, are black and opaque. Samples were cut perpendicular to the growth direction. Cross sections were examined with scanning electron microscopy (SEM) and with Raman spectroscopy. The present studies showed that maintaining nitrogen atmosphere during crystal growth process may result in obtaining black TiO2 crystals. SEM and Raman experiments showed that studied eutectic consists of three distinct regions. Furthermore, two of these regions correspond with MnTiO3, while the third region corresponds with the TiO2-xNx phase. Raman studies pointed out that TiO2-xNx phase crystallizes in rutile structure. The studies show that Raman experiments may be successfully used to characterize eutectic materials. The MnTiO3-TiO2 eutectic was grown by the micro-pulling-down method. SEM and micro-Raman experiments were used to establish phase composition of studied eutectic. The studies revealed that the TiO2 phase had been doped with nitrogen. Therefore the TiO2 phase is, in fact, a solid solution with TiO2-xNx composition. The remaining two phases exhibit Raman lines of both rutile TiO2 and MnTiO3. This points out to some kind of coexistence of these phases in studied eutectic.

Keywords: compound materials, eutectic growth and characterization, Raman spectroscopy, rutile TiO₂

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Authors: Elżbieta Cygan, Bączek, Piotr Wyżga

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This paper presents the results of research on the physical, mechanical, and tribological properties of materials constituting the matrix in sintered metallic-diamond tools. The ground powders based on the Fe-Mn-Cu-Sn-C system were modified with micro-sized particles of the ceramic phase: SiC, Al₂O₃ and consolidated using the SPS (spark plasma sintering) method to a relative density of over 98% at 850-950°C, at a pressure of 35 MPa and time 10 min. After sintering, an analysis of the microstructure was conducted using scanning electron microscopy. The resulting materials were tested for the apparent density determined by Archimedes’ method, Rockwell hardness (scale B), Young’s modulus, as well as for technological properties. The performance results of obtained diamond composites were compared with the base material (Fe–Mn–Cu–Sn–C) and the commercial alloy Co-20% WC. The hardness of composites has achieved the maximum at a temperature of 900°C; therefore, it should be considered that at this temperature it was obtained optimal physical and mechanical properties of the subjects' composites were. Research on tribological properties showed that the composites modified with micro-sized particles of the ceramic phase are characterized by more than twice higher wear resistance in comparison with base materials and the commercial alloy Co-20% WC. Composites containing Al₂O₃ phase particles in the matrix material were composites containing Al₂O₃ phase particles in the matrix material were characterized by the lowest abrasion wear resistance. The manufacturing technology presented in the paper is economically justified and can be successfully used in the production process of the matrix in sintered diamond-impregnated tools used for the machining of an industrial floor system. Acknowledgment: The study was performed under LIDER IX Research Project No. LIDER/22/0085/L-9/17/NCBR/2018 entitled “Innovative metal-diamond tools without the addition of critical raw materials for applications in the process of grinding industrial floor systems” funded by the National Centre for Research and Development of Poland, Warsaw.

Keywords: abrasive wear resistance, metal matrix composites, sintered diamond tools, Spark Plasma Sintering

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Authors: Yasaman Ashrafi, Stephen Kajewski, Annastiina Silvennoinen, Madhav Nepal

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Mega projects either in construction, urban development or energy sectors are one of the key drivers that build the foundation of wealth and modern civilizations in regions and nations. Such projects require economic justification and substantial capital investment, often derived from individual and corporate investors as well as governments. Cost overruns and time delays in these mega projects demands a new approach to more accurately predict project costs and establish realistic financial plans. The significance of this paper is that the cost efficiency of megaprojects will improve and decrease cost overruns. This research will assist Project Managers (PMs) to make timely and appropriate decisions about both cost and outcomes of ongoing projects. This research, therefore, examines the oil and gas industry where most mega projects apply the classic methods of Cost Performance Index (CPI) and Schedule Performance Index (SPI) and rely on project data to forecast cost and time. Because these projects are always overrun in cost and time even at the early phase of the project, the probabilistic methods of Monte Carlo Simulation (MCS) and Bayesian Adaptive Forecasting method were used to predict project cost at completion of projects. The current theoretical and mathematical models which forecast the total expected cost and project completion date, during the execution phase of an ongoing project will be evaluated. Earned Value Management (EVM) method is unable to predict cost at completion of a project accurately due to the lack of enough detailed project information especially in the early phase of the project. During the project execution phase, the Bayesian adaptive forecasting method incorporates predictions into the actual performance data from earned value management and revises pre-project cost estimates, making full use of the available information. The outcome of this research is to improve the accuracy of both cost prediction and final duration. This research will provide a warning method to identify when current project performance deviates from planned performance and crates an unacceptable gap between preliminary planning and actual performance. This warning method will support project managers to take corrective actions on time.

Keywords: cost forecasting, earned value management, project control, project management, risk analysis, simulation

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Authors: Rosemary Anibogwu, Kavita Sharma, Karl De Jesus

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Sagebrush is an abundant and naturally occurring plant in the Intermountain West region of the United States. The plant contains an array of bioactive compounds such as flavonoids, terpenoids, sterols, and phenolic acids. It is important to identify and characterize these compounds because Native Americans use sagebrush as herbal medicine. These compounds are also utilized for preventing infection in wounds, treating headaches and colds, and possess antitumor properties. This research is an exploratory study on the sesquiterpene present in the leaves of sagebrush. The leaf foliage was extracted with 100 % chloroform and 100 % methanol. The percentage yield for the crude was considerably higher in chloroform. The Thin Layer Chromatography (TLC) analysis of the crude extracted unveiled a brown band at Rf = 0.25 and a dark brown band at Rf = 0.74, along with three unknown faint bands the 254 nm UV lamp. Furthermore, the two distinct brown (Achillin) and dark brown band (Hydroxyachillin) in TLC were further utilized in the isolation of pure compounds with column chromatography. The structures of Achillin and Hydroxyachillin were elucidated based on extensive spectroscopic analysis, including TLC, High-Performance Liquid Chromatography (HPLC), 1D- and 2D-Nuclear Magnetic Resonance (NMR), and Mass Spectroscopy (MS). The antioxidant activities of crude extract and three pure compounds were evaluated in terms of their peroxyl radical scavenging by Ferric Reducing Ability of Plasma (FRAP) and 1,1-Diphenyl-2-picryl-hydrazyl (DPPH) methods. The crude extract showed the antioxidant activity of 18.99 ± 0.51 µmol TEg -1 FW for FRAP and 11.59 ± 0.38 µmol TEg -1 FW for DPPH. The activities of Achillin, Hydroxyachillin, and Quercetagetin trimethyl ether were 13.03, 15.90 and 14.02 µmol TEg -1 FW respectively for the FRAP assay. The three purified compounds have been submitted to the National Cancer Institute 60 cancer cell line for further study.

Keywords: HPLC, nuclear magnetic resonance spectroscopy, sagebrush, sesquiterpene lactones

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Authors: M. R. Aziz, W. Kuntjoro, N. V. David

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This paper presents the ballistic terminal study of the non-filled and water-filled aluminum tank. The objective was to determine the failure stages for both cases. The tank was impacted by fragment simulating projectile (FSP) with 260 m/s for non-filled and 972 m/s for water-filled. The aluminum tank was 3 mm thick, 150 mm wide and 750 mm long. The ends of the tank were closed with two polymethyl methacrylate (PMMA) windows. The test was conducted at the Science and Technology Research Institute for Defense (STRIDE) Batu Arang, Selangor, Malaysia. The results showed four main stages for non-filled tank, which were first contact between FSP and the tank, partially perforated, fully perforated with FSP and plug still intact and lastly fully perforated with FSP and plug separated. Meanwhile, for the water-filled tank, there were seven main stages, which were first contact between FSP and the tank, partial perforation, full perforation, drag phase, cavity phase, bounce wave event and the collapse of the cavity.

Keywords: fragment simulating projectile, high speed camera, tensile test, terminal ballistic

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Authors: B. Bouadjemi, S. Bentata, W. Benstaali, A. Abbad

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The electronic and magnetic properties of the cubic praseodymium oxides perovskites PrMnO3 were calculated using the density functional theory (DFT) with both generalized gradient approximation (GGA) and GGA+U approaches, where U is on-site Coulomb interaction correction. The results show a half-metallic ferromagnetic ground state for PrMnO3 in GGA+U approached, while semi-metallic ferromagnetic character is observed in GGA. The results obtained, make the cubic PrMnO3 a promising candidate for application in spintronics.

Keywords: first-principles, electronic properties, transition metal, materials science

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