Search results for: solid oxide

Authors: Sezen Gurdag, Ayse Ebru Akin

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There is a growing concern all over the world on the health effect of the formaldehyde emission coming from the adhesive used in the MDF production. In this research, we investigated the effect of nanoparticle addition such as nanoclay and halloysite into urea-formadehyde resin on the total emitted formaldehyde from MDF plates produced using the resin modified as such. First, the curing behavior of the resin was studied by monitoring the pH, curing time, solid content, density and viscosity of the modified resin in comparison to the reference resin with no added nanoparticle. The dosing of the nanoparticle in the dry resin was kept at 1wt%, 3wt% or 5wt%. Consecutively, the resin was used in the production of 50X50 cm MDF samples using laboratory scale press line with full automation system. Modulus of elasticity, bending strength, internal bonding strength, water absorption were also measured in addition to the main interested parameter formaldehyde emission levels which is determined via spectrometric technique following an extraction procedure. Threshold values for nanoparticle dosing levels were determined to be 5wt% for both nanoparticles. However, the reinforcing behavior was observed to be occurring at different levels in comparison to the reference plates with each nanoparticle such that the level of reinforcement with nanoclay was shown to be more favorable than the addition of halloysite due to higher surface area available with the former. In relation, formaldehyde emission levels were observed to be following a similar trend where addition of 5wt% nanoclay into the urea-formaldehyde adhesive helped decrease the formaldehyde emission up to 40% whereas addition of halloysite at its threshold level demonstrated as the same level, i.e., 5wt%, produced an improvement of 18% only.

Keywords: halloysite, nanoclay, fiberboard, urea-formaldehyde adhesive

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Authors: Akshita Jindal, Renu Chadha, Maninder Karan

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Supramolecular chemistry has gained recent eminence in a flurry of research documents demonstrating the formation of new crystalline forms with potentially advantageous characteristics. Mesalamine (5-amino salicylic acid) belongs to anti-inflammatory class of drugs, is used to treat ulcerative colitis and Crohn’s disease. Unfortunately, mesalamine suffer from poor solubility and therefore very low bioavailability. This work is focused on preparation and characterization of cocrystal of mesalamine with nicotinamide (MNIC) a coformer of GRAS status. Cocrystallisation was achieved by solvent drop grinding in stoichiometric ratio of 1:1 using acetonitrile as solvent and was characterized by various techniques including DSC (Differential Scanning Calorimetry), PXRD (X-ray Powder Diffraction), and FTIR (Fourier Transform Infrared Spectrometer). The co-crystal depicted single endothermic transitions (254°C) which were different from the melting peaks of both drug (288°C) and coformer (128°C) indicating the formation of a new solid phase. Different XRPD patterns and FTIR spectrums for the co-crystals from those of individual components confirms the formation of new phase. Enhancement in apparent solubility study and intrinsic dissolution study showed effectiveness of this cocrystal. Further improvement in pharmacokinetic profile has also been observed with 2 folds increase in bioavailability. To conclude, our results show that application of nicotinamide as a coformer is a viable approach towards the preparation of cocrystals of potential drug molecule having limited solubility.

Keywords: cocrystal, mesalamine, nicotinamide, solvent drop grinding

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Authors: Qianying Sun, Abdelhadi Kassiba, Guorong Li

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ZnO with wurtzite structure is a well-known semiconducting oxide (SCO), being applied in thermoelectric devices, varistors, gas sensors, transparent electrodes, solar cells, liquid crystal displays, piezoelectric and electro-optical devices. Intrinsically, ZnO is weakly n-type SCO due to native defects (Znⱼ, Vₒ). However, the substitutional doping by metallic elements as (Al, Ti) gives rise to a high n-type conductivity ensured by donor centers. Under CO+N₂ sintering atmosphere, Schottky barriers of ZnO ceramics will be suppressed by lowering the concentration of acceptors at grain boundaries and then inducing a large increase in the Hall mobility, thereby increasing the conductivity. The presented work concerns ZnO based ceramics, which are fabricated with doping by TiO₂ (0.50mol%), Al₂O₃ (0.25mol%) and MgO (1.00mol%) and sintering in different atmospheres (Air (A), N₂ (N), CO+N₂(C)). We obtained uniform, dense ceramics with ZnO as the main phase and Zn₂TiO₄ spinel as a secondary and minor phase. An important increase of the conductivity was shown for the samples A, N, and C which were sintered under different atmospheres. The highest conductivity (σ = 1.52×10⁵ S·m⁻¹) was obtained under the reducing atmosphere (CO). The role of doping was investigated with the aim to identify the local environment and valence states of the doping elements. Thus, Electron paramagnetic spectroscopy (EPR) determines the concentration of defects and the effects of charge carriers in ZnO ceramics as a function of the sintering atmospheres. The relation between conductivity and defects concentration shows the opposite behavior between these parameters suggesting that defects act as traps for charge carriers. For Al ions, nuclear magnetic resonance (NMR) technique was used to identify the involved local coordination of these ions. Beyond the six and forth coordinated Al, an additional NMR signature of ZnO based TCO requires analysis taking into account the grain boundaries and the conductivity through the Knight shift effects. From the thermal evolution of the conductivity as a function of the sintering atmosphere, we succeed in defining the conditions to realize ZnO based TCO ceramics with an important thermal coefficient of resistance (TCR) which is promising for electrical safety of devices.

Keywords: ceramics, conductivity, defects, TCO, ZnO

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Authors: H. K. G. K. D. K. Hapuhinna, R. D. Gunaratne, H. M. J. C. Pitawala

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Hydroxyapatite is a bioceramic which can be used for applications in orthopedics and dentistry due to its structural similarity with the mineral phase of mammalian bones and teeth. In this study, it was synthesized, chemically changing natural Eppawala chloroapatite mineral as a value-added product. Sol-gel approach and solid state sintering were used to synthesize products using diluted nitric acid, ethanol and calcium hydroxide under different conditions. Synthesized Eppawala hydroxyapatite powder was characterized using X-ray Fluorescence (XRF), X-ray Powder Diffraction (XRD), Fourier-transform Infrared Spectroscopy (FTIR), Scanning Electron Microscopy (SEM), Thermogravimetric Analysis (TGA) and Differential Scanning Calorimetry (DSC) in order to find out its composition, crystallinity, presence of functional groups, bonding type, surface morphology, microstructural features, and thermal dependence and stability, respectively. The XRD results reflected the formation of a hexagonal crystal structure of hydroxyapatite. Elementary composition and microstructural features of products were discussed based on the XRF and SEM results of the synthesized hydroxyapatite powder. TGA and DSC results of synthesized products showed high thermal stability and good material stability in nature. Also, FTIR spectroscopy results confirmed the formation of hydroxyapatite from apatite via the presence of hydroxyl groups. Those results coincided with the FTIR results of mammalian bones including human bones. The study concludes that there is a possibility of producing hydroxyapatite using commercially available Eppawala chloroapatite in Sri Lanka.

Keywords: dentistry, Eppawala chlorapatite, hydroxyapatite, orthopedics

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Authors: Nizaha Juhaida Mohamad, David Gray, Bettina Wolf

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Chocolate is a material composite with a high fraction of solid particles dispersed in a fat phase largely composed of cocoa butter. Viscosity properties of chocolate can be manipulated by the amount of fat - increased levels of fat lead to lower viscosity. However, a high content of cocoa butter can increase the cost of the chocolate and instead surfactants are used to manipulate viscosity behaviour. Most commonly, lecithin and polyglycerol polyricinoleate (PGPR) are used. Lecithin is a natural lipid emulsifier which is based on phospholipids while PGPR is a chemically produced emulsifier which based on the long continuous chain of ricinoleic acid. Lecithin and PGPR act to lower the viscosity and yield stress, respectively. Recently, natural lipid emulsifiers based on galactolipid as the functional ingredient have become of interest. Spinach lipid is found to have a high amount of galactolipid, specifically MGDG and DGDG. The aim of this research is to explore the influence of spinach lipid in comparison with PGPR and lecithin on the rheological properties of sugar/oil suspensions which serve as chocolate model system. For that purpose, icing sugar was dispersed from 40%, 45% and 50% (w/w) in oil which has spinach lipid at concentrations from 0.1 – 0.7% (w/w). Based on viscosity at 40 s-1 and yield value reported as shear stress measured at 5 s-1, it was found that spinach lipid shows viscosity reducing and yield stress lowering effects comparable to lecithin and PGPR, respectively. This characteristic of spinach lipid demonstrates great potential for it to act as single natural lipid emulsifier in chocolate.

Keywords: chocolate viscosity, lecithin, polyglycerol polyricinoleate (PGPR), spinach lipid

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Authors: Mohammad A. Khasawneh

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Asphalt concrete pavements gradually lose their skid resistance causing safety problems especially under wet conditions and high driving speeds. In order to enact the actual field polishing and wearing process of asphalt pavement surfaces in a laboratory setting, several laboratory-scale accelerated polishing devices were developed by different agencies. To mimic the actual process, friction and texture measuring devices are needed to quantify surface deterioration at different polishing intervals that reflect different stages of the pavement life. The test could still be considered lengthy and to some extent labor-intensive. Therefore, there is a need to come up with another method that can assist in investigating the bituminous pavement surface characteristics in a practical and time-efficient test procedure. The purpose of this paper is to utilize a well-developed image analysis technique to characterize asphalt pavement surfaces without the need to use conventional friction and texture measuring devices in an attempt to shorten and simplify the polishing procedure in the lab. Promising findings showed the possibility of using image analysis in lieu of the labor-sensitive-variable-in-nature friction and texture measurements. It was found that the exposed aggregate surface area of asphalt specimens made from limestone and gravel aggregates produced solid evidence of the validity of this method in describing asphalt pavement surfaces. Image analysis results correlated well with the British Pendulum Numbers (BPN), Polish Values (PV) and Mean Texture Depth (MTD) values.

Keywords: friction, image analysis, polishing, statistical analysis, texture

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Authors: B. S. Bajwa, Parminder Singh, Prabhjot Singh, Surinder Singh, B. K. Sahoo, B. K. Sapra

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A follow up study was taken up in a mineralized zone situated in Hamirpur district, Himachal Pradesh, India to investigate high values of radon concentration reported in past studies as well to update the old radon data based on bare SSNTD technique. In the present investigation, indoor radon, thoron and their decay products concentrations have been measured using the newly developed Radon-Thoron discriminating diffusion chamber with single entry face, direct radon and thoron progeny sensors (DRPS/DTPS) respectively. The measurements have been carried out in seventy five dwellings of fourteen different villages. Houses were selected taking into consideration of the past data as well as the type of houses such as mud, concrete, brick etc. It was observed that high values of earlier reported radon concentrations were mainly because of thoron interference in the Solid State Nuclear Track Detector (LR-115 type II) exposed in bare mode. Now, the average concentration values and the estimated annual inhalation dose in these villages have been found to be within the reference level as recommended by the ICRP. The annual average indoor radon and thoron concentrations observed in these dwellings have been found to vary from 44±12-157±73 Bq m-3 and 44±11-240±125 Bq m-3 respectively. The equilibrium equivalent concentrations of radon and thoron decay products have been observed to be in the range of 10-63 Bq m-3 and 1-5 Bq m-3 respectively.

Keywords: radon, thoron, progeny concentration, dosimeter

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Authors: Ujala, Diksha Sharma, Mahinder Partap, Ashish R. Warghat, Bhavya Bhargava

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In soil-less agriculture, hydroponic is considered a potential farming system for the production of uniform quality plant material in significantly less time. Therefore, for the first time, the current investigation corroborates the effect of different cultivation conditions (open-field, poly-house, and hydroponic) on morpho-physiological traits, phenolic content, and essential oil components analysis in three flower color variants (yellow, scarlet red, and orange) of Tagetes patula. The results revealed that the maximum plant height, number of secondary branches, number of flowers, photosynthesis, stomatal conductance, and transpiration rate were observed under the hydroponic system as compared to other conditions. However, the maximum content of gallic acid (0.82 mg/g DW), syringic acid (3.98 mg/g DW), epicatechin (0.48 mg/g DW), p-coumaric acid (7.28 mg/g DW), protocatechuic acid (0.59 mg/g DW), ferulic acid (2.58 mg/g DW), and luteolin (8.24 mg/g DW) were quantified maximally under open-field conditions. However, under hydroponic conditions, the higher content of vanillic acid (0.43 mg/g DW), caffeic acid (0.49 mg/g DW), and quercetin (0.92 mg/g DW) were quantified. Moreover, a total of nineteen volatile components were identified in the essential oil of different flower color variants of T. patula cultivated under different conditions. The major reported volatile components in essential oil were (-)-caryophyllene oxide, trans-β-caryophyllene, trans-geraniol, 3 methyl-benzyl alcohol, and 2,2’:5’,2”-terthiophene. It has also been observed that the volatile component percentage range in all variants was observed in open-field (70.85 % to 90.54 %), poly-house (59.03 % to 77.93 %), and hydroponic (68.78 % to 89.41 %). In conclusion, the research highlighted that morpho-physiological performance with flower production was enhanced in the hydroponic system. However, phenolic content and volatile components were maximally observed in open-field conditions. However, significant results have been reported under hydroponic conditions in all studied parameters, so it could be a potential strategy for quality biomass production in T. patula.

Keywords: Tagetes patula, cultivation conditions, hydroponic, morpho-physiology

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Authors: N. G. Margiani, I. G. Kvartskhava, G. A. Mumladze, Z. A. Adamia

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Chemical doping with different elements and compounds at various amounts represents the most suitable approach to improve the superconducting properties of bismuth-based superconductors for technological applications. In this paper, the influence of partial substitution of Sr(BO₂)₂ for SrO on the phase formation kinetics and transport properties of (Bi,Pb)-2223 HTS has been studied for the first time. Samples with nominal composition Bi_1.7Pb_0.3Sr_2-xCa₂Cu₃O_y[Sr(BO₂)₂]_x, x=0, 0.0375, 0.075, 0.15, 0.25, were prepared by the standard solid state processing. The appropriate mixtures were calcined at 845 ^oC for 40 h. The resulting materials were pressed into pellets and annealed at 837 ^oC for 30 h in air. Superconducting properties of undoped (reference) and Sr(BO₂)₂-doped (Bi,Pb)-2223 compounds were investigated through X-ray diffraction (XRD), resistivity (ρ) and transport critical current density (J_c) measurements. The surface morphology changes in the prepared samples were examined by scanning electron microscope (SEM). XRD and J_c studies have shown that the low level Sr(BO₂)₂ doping (x=0.0375-0.075) to the Sr-site promotes the formation of high-T_c phase and leads to the enhancement of current carrying capacity in (Bi,Pb)-2223 HTS. The doped sample with x=0.0375 has the best performance compared to other prepared samples. The estimated volume fraction of (Bi,Pb)-2223 phase increases from ~25 % for reference specimen to ~70 % for x=0.0375. Moreover, strong increase in the self-field J_c value was observed for this dopant amount (J_c=340 A/cm²), compared to an undoped sample (J_c=110 A/cm²). Pronounced enhancement of superconducting properties of (Bi,Pb)-2223 superconductor can be attributed to the acceleration of high-T_c phase formation as well as the improvement of inter-grain connectivity by small amounts of Sr(BO₂)₂ dopant.

Keywords: bismuth-based superconductor, critical current density, phase formation, Sr(BO₂)₂ doping

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Authors: Mohammad M. Aria, Fatma Öz, Yashar Esmaeilian, Marco Carofiglio, Valentina Cauda, Özlem Yalçın

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Photoelectrical stimulation of cells with semiconductor organic polymers have been shown promising applications in neuroprosthetics such as retinal prosthesis. Photoelectrical stimulation of the cell membranes can be induced through a photo-electric charge separation mechanism in the semiconductor materials, and it can alter intracellular calcium level through both stimulation of voltage-gated ion channels and increase of intracellular reactive oxygen species (ROS) level. On the other hand, targeting voltage-gated ion channels in cancer cells to induce cell apoptosis through calcium signaling alternation is an effective mechanism which has been explained before. In this regard, remote control of the voltage-gated ion channels aimed to alter intracellular calcium by using photo-active organic polymers can be novel technology in cancer therapy. In this study, we used P (ITO/Indium thin oxide)/P3HT(poly(3-hexylthiophene-2,5-diyl)) and PN (ITO/ZnO/P3HT) photovoltaic junctions to stimulate MDA-MB-231 breast cancer cells. We showed that the photo-stimulation of breast cancer cells through photo capacitive current generated by the photovoltaic junctions are able to excite the cells and alternate intracellular calcium based on the calcium imaging (at 8mW/cm² green light intensity and 10-50 ms light durations), which has been reported already to safety stimulate neurons. The control group did not undergo light treatment and was cultured in T-75 flasks. We detected 20-30% cell death for ITO/P3HT and 51-60% cell death for ITO/ZnO/P3HT samples in the light treated MDA-MB-231 cell group. Western blot analysis demonstrated poly(ADP-ribose) polymerase (PARP) activated cell death in the light treated group. Furthermore, Annexin V and PI fluorescent staining indicated both apoptosis and necrosis in treated cells. In conclusion, our findings revealed that the photoelectrical stimulation of cells (through long time overstimulation) can induce cell death in cancer cells.

Keywords: Ca²⁺ signaling, cancer therapy, electrically excitable cells, photoelectrical stimulation, voltage-gated ion channels

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Authors: Ömer Tamer, Davut Avcı, Yusuf Atalay

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Novel picolinate complex of manganese(II) ion, [Mn(pic)2] [pic: picolinate or 2-pyridinecarboxylate], was prepared and fully characterized by single crystal X-ray structure determination. The manganese(II) complex was characterized by FT-IR, FT-Raman and UV–Vis spectroscopic techniques. The C=O, C=N and C=C stretching vibrations were found to be strong and simultaneously active in IR and spectra. In order to support these experimental techniques, density functional theory (DFT) calculations were performed at Gaussian 09W. Although the supramolecular interactions have some influences on the molecular geometry in solid state phase, the calculated data show that the predicted geometries can reproduce the structural parameters. The molecular modeling and calculations of IR, Raman and UV-vis spectra were performed by using DFT levels. Nonlinear optical (NLO) properties of synthesized complex were evaluated by the determining of dipole moment (µ), polarizability (α) and hyperpolarizability (β). Obtained results demonstrated that the manganese(II) complex is a good candidate for NLO material. Stability of the molecule arising from hyperconjugative interactions and charge delocalization was analyzed using natural bond orbital (NBO) analysis. The highest occupied and the lowest unoccupied molecular orbitals (HOMO and LUMO) which is also known the frontier molecular orbitals were simulated, and obtained energy gap confirmed that charge transfer occurs within manganese(II) complex. Molecular electrostatic potential (MEP) for synthesized manganese(II) complex displays the electrophilic and nucleophilic regions. From MEP, the the most negative region is located over carboxyl O atoms while positive region is located over H atoms.

Keywords: DFT, picolinate, IR, Raman, nonlinear optic

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Authors: S. Djebali, S. Larbi, A. Bilek

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The present work aims at contributing to the study of the complex phenomenon of wear of pin on disc contact in dry sliding friction between two material couples (bronze/steel and unsaturated polyester virgin and charged with graphite powder/steel). The work consists of the determination of the coefficient of friction, the study of the influence of the tribological parameters on this coefficient and the determination of the mass loss and the wear rate of the pin. This study is also widened to the highlighting of the influence of the addition of graphite powder on the tribological properties of the polymer constituting the pin. The experiments are carried out on a pin-disc type tribometer that we have designed and manufactured. Tests are conducted according to the standards DIN 50321 and DIN EN 50324. The discs are made of annealed XC48 steel and quenched and tempered XC48 steel. The main results are described here after. The increase of the normal load and the sliding speed causes the increase of the friction coefficient, whereas the increase of the percentage of graphite and the hardness of the disc surface contributes to its reduction. The mass loss also increases with the normal load. The influence of the normal load on the friction coefficient is more significant than that of the sliding speed. The effect of the sliding speed decreases for large speed values. The increase of the amount of graphite powder leads to a decrease of the coefficient of friction, the mass loss and the wear rate. The addition of graphite to the UP resin is beneficial; it plays the role of solid lubricant.

Keywords: bronze, friction coefficient, graphite, mass loss, polyester, steel, wear rate

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Authors: Brayan Daniel Riascos Arteaga, Carlos Costa Perez

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Landfill leachate has an important fraction of humic substances, mainly humic acids (HAs), which often represent more than half value of COD, specially in liquids proceeded from composting processes of organic fraction of solid wastes. We propose in this article a new method of pH sensitive flocculation for COD and colour reduction in landfill leachate based on the chemical properties of HAs. Landfill leachate with a high content of humic acids can be efficiently treated by pH sensitive flocculation at pH 2.0, reducing COD value in 86.1% and colour in 84.7%. Mechanism of pH sensitive flocculation is based in protonation first of phenolic groups and later of carboxylic acid groups in the HAs molecules, resulting in a reduction of Zeta potential value. For pH over neutrality, carboxylic acid and phenolic groups are ionized and Zeta potential increases in absolute value, maintaining HAs in suspension as colloids and conducting flocculation to be obstructed. Ionized anionic groups (carboxylates) can interact electrostatically with cations abundant in leachate (site binding) aiding to maintain HAs in suspension. Simulation of this situation and ideal visualization of Zeta potential behavior is described in the paper and aggregation of molecules by H-bonds is proposed as the main step in separation of HAs from leachate and reduction of COD value in this complex liquid. CHNS analysis, FT-IR spectrometry and UV–VIS spectrophotometry show chemical elements content in the range of natural and commercial HAs, clear aromaticity and carboxylic acids and phenolic groups presence in the precipitate from landfill leachate

Keywords: landfill leachate, humic acids, COD, chemical treatment, flocculation

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Authors: Carola Cappa

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Chickpea cooking water (known as aquafaba, AF) is a “waste” product having interesting technological properties exploitable for sustainable plant-based food applications that can encounter a larger consumers demand. Different process conditions to obtain AF were defined; the addition of hydrocolloid (i.e., guar gum) and lactic acid to improve the techno-functionalities of aquafaba was explored, and the effects of these ingredients on the foaming properties and the quality of plant-based target confectionery products were investigated. Meringues having a solid foam structure and a simple formulation (i.e., foaming agent and sugar) and chocolate mousse were chosen as target foods. The effects of the sugar particle size reduction on the empirical and fundamental rheological properties of the foaming agent and of the mousse were evaluated. The treatment did not significantly change the viscosity of the system, while the overrun and foam stability were affected by sugar particle size, and mousse with coarse sugar was characterized by a higher consistency, confirming the importance of the particle size of the ingredients on the texture of the final product. This study proved that AF, a recycled “waste” product, possesses interesting techno-functionalities properties further enhanced by adding lactic acid and modulable according to ingredient particle size; these AF results are useable for plant-based food applications.

Keywords: foaming properties, foam stability, foam texture, particle size, acidification, aquafaba

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Authors: J. Tirano, H. Zea, C. Luhrs

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Photocatalysis has established as viable option in the development of processes for the treatment of pollutants and clean energy production. This option is based on the ability of semiconductors to generate an electron flow by means of the interaction with solar radiation. Owing to its electronic structure, TiO₂ is the most frequently used semiconductors in photocatalysis, although it has a high recombination of photogenerated charges and low solar energy absorption. An alternative to reduce these limitations is the use of nanostructured morphologies which can be produced during the synthesis of TiO₂ nanotubes (TNTs). Therefore, if possible to produce vertically oriented nanostructures it will be possible to generate a greater contact area with electrolyte and better charge transfer. At present, however, the development of these innovative structures still presents an important challenge for the development of competitive photoelectrochemical devices. This research focuses on established correlations between synthesis variables and 1D nanostructure morphology which has a direct effect on the photocatalytic performance. TNTs with controlled morphology were synthesized by two-step potentiostatic anodization of titanium foil. The anodization was carried out at room temperature in an electrolyte composed of ammonium fluoride, deionized water and ethylene glycol. Consequent thermal annealing of as-prepared TNTs was conducted in the air between 450 °C-550 °C. Morphology and crystalline phase of the TNTs were carried out by SEM, EDS and XRD analysis. As results, the synthesis conditions were established to produce nanostructures with specific morphological characteristics. Anatase was the predominant phase of TNTs after thermal treatment. Nanotubes with 10 μm in length, 40 nm in pore diameter and a surface-volume ratio of 50 are important in photoelectrochemical applications based on TiO₂ due to their 1D characteristics, high surface-volume ratio, reduced radial dimensions and high oxide/electrolyte interface. Finally, this knowledge can be used to improve the photocatalytic activity of TNTs by making additional surface modifications with dopants that improve their efficiency.

Keywords: electrochemical anodization, morphology, self-organized nanotubes, TiO₂ nanotubes

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Authors: Rabitah Zakaria, Chan M. Luan, Nor Hakimah Ramly

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The extraction of vegetable oil using aqueous extraction process assisted by ionic extended surfactant has been investigated as an alternative to hexane extraction. However, the ionic extended surfactant has not been commercialised and its safety with respect to food processing is uncertain. Hence, food-grade non-ionic surfactants (Tween 20, Span 20, and Span 80) were proposed for the extraction of residual oil from palm-pressed mesocarp fibre. Palm-pressed mesocarp fibre contains a significant amount of residual oil ( 5-10 wt %) and its recovery is beneficial as the oil contains much higher content of vitamin E, carotenoids, and sterols compared to crude palm oil. In this study, the formulation of food-grade surfactants using a combination of high hydrophilic-lipophilic balance (HLB) surfactants and low HLB surfactants to produce micro-emulsion with very low interfacial tension (IFT) was investigated. The suitable surfactant formulation was used in the oil extraction process and the efficiency of the extraction was correlated with the IFT, droplet size and viscosity. It was found that a ternary surfactant mixture with a HLB value of 15 (82% Tween 20, 12% Span 20 and 6% Span 80) was able to produce micro-emulsion with very low IFT compared to other HLB combinations. Results suggested that the IFT and droplet size highly affect the oil recovery efficiency. Finally, optimization of the operating parameters shows that the highest extraction efficiency of 78% was achieved at 1:31 solid to liquid ratio, 2 wt % surfactant solution, temperature of 50˚C, and 50 minutes contact time.

Keywords: food-grade surfactants, aqueous extraction of residual oil, palm-pressed mesocarp fibre, interfacial tension

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Authors: Amir Gerayeli, Babak Moradi

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The continuously declining oil reservoirs and reservoirs aging have created a huge demand for utilization of Enhanced Oil Recovery (EOR) methods recently. Primary and secondary oil recovery methods have various limitations and are not practical for all reservoirs. Therefore, it is necessary to use chemical methods to improve oil recovery efficiency by reducing oil and water surface tension, increasing sweeping efficiency, and reducing displacer phase viscosity. One of the well-known methods of oil recovery is Alkaline-Surfactant-Polymer (ASP) flooding that shown to have significant impact on enhancing oil recovery. As some of the biggest oil reservoirs including those of Iran’s are fractional reservoirs with substantial amount of trapped oil in their fractures, the use of Alkaline-Surfactant-Polymer (ASP) flooding method is increasingly growing, the method in which the impact of several parameters including type and concentration of the Alkaline, Surfactant, and polymer are particularly important. This study investigated the use of Nano particles to improve Enhanced Oil Recovery (EOR). The study methodology included performing several laboratory tests on drill cores extracted from Karanj Oil field Asmary Formation in Khuzestan, Iran. In the experiments performed, Sodium dodecyl benzenesulfonate (SDBS) and 1-dodecyl-3-methylimidazolium chloride ([C12mim] [Cl])) were used as surfactant, hydrolyzed polyacrylamide (HPAM) and guar gum were used as polymer, Sodium hydroxide (NaOH) as alkaline, and Silicon dioxide (SiO2) and Magnesium oxide (MgO) were used as Nano particles. The experiment findings suggest that water viscosity increased from 1 centipoise to 5 centipoise when hydrolyzed polyacrylamide (HPAM) and guar gum were used as polymer. The surface tension between oil and water was initially measured as 25.808 (mN/m). The optimum surfactant concentration was found to be 500 p, at which the oil and water tension surface was measured to be 2.90 (mN/m) when [C12mim] [Cl] was used, and 3.28 (mN/m) when SDBS was used. The Nano particles concentration ranged from 100 ppm to 1500 ppm in this study. The optimum Nano particle concentration was found to be 1000 ppm for MgO and 500 ppm for SiO2.

Keywords: alkaline-surfactant-polymer, ionic liquids, relative permeability, reduced surface tension, tertiary enhanced oil recovery, wettability change

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Authors: Vishvas N. Patel, Mehul Chorawala

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Currently, according to the authors best knowledge there are less effective therapeutic agents to limit intestinal mucosa damage associated with inflammatory bowel disease (IBD). Clinical studies have shown beneficial effects of several probiotics in patients of IBD. Probiotics are live organisms; confer a health benefit to the host by modulating immunoinflammation and oxidative stress. Although probiotics in murine and human improve disease severity, very little is known about the specific contribution of cell wall contents of probiotics in IBD. Herein, we investigated the ameliorative potential of cell wall contents of Lactobacillus casei (LC) in lipopolysaccharide (LPS)-induced murine colitis. Methods: Colitis was induced in LPS-sensitized rats by intracolonic instillation of LPS (50 µg/rat) for consecutive 14 days. Concurrently, cell wall contents isolated from 103, 106 and 109 CFU of LC was given subcutaneously to each rat for 21 days, considering sulfasalazine (100 mg/kg, p.o.) as standard. The severity of colitis was assessed by body weight loss, food intake, stool consistency, rectal bleeding, colon weight/length, spleen weight and histological analysis. Colonic inflammatory markers (myeloperoxidase (MPO) activity, C-reactive protein and proinflammatory cytokines) and oxidative stress markers (malondialdehyde, reduced glutathione and nitric oxide) were also assayed. Results: Cell wall contents of isolated from 106 and 109 CFU of LC significantly improved the severity of colitis by reducing body weight loss and diarrhea & bleeding incidence, improving food intake, colon weight/length, spleen weight and microscopic damage to the colonic mucosa. The treatment also reduced levels of inflammatory and oxidative stress markers and boosted antioxidant molecule. However, cell wall contents of isolated from 103 were ineffective. Conclusion: In conclusion, cell wall contents of LC attenuate LPS-induced colitis by modulating immuno-inflammation and oxidative stress.

Keywords: probiotics, Lactobacillus casei, immuno-inflammation, oxidative stress, lipopolysaccharide, colitis

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Authors: Elmira Solati, Atousa Mehrani, Davoud Dorranian

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Generation of ZnO-Au nanocomposite under laser irradiation of a mixture of the ZnO and Au colloidal suspensions are experimentally investigated. In this work, firstly ZnO and Au nanoparticles are prepared by pulsed laser ablation of the corresponding metals in water using the 1064 nm wavelength of Nd:YAG laser. In a second step, the produced ZnO and Au colloidal suspensions were mixed in different volumetric ratio and irradiated using the second harmonic of a Nd:YAG laser operating at 532 nm wavelength. The changes in the size of the nanostructure and optical properties of the ZnO-Au nanocomposite are studied as a function of the volumetric ratio of ZnO and Au colloidal suspensions. The crystalline structure of the ZnO-Au nanocomposites was analyzed by X-ray diffraction (XRD). The optical properties of the samples were examined at room temperature by a UV-Vis-NIR absorption spectrophotometer. Transmission electron microscopy (TEM) was done by placing a drop of the concentrated suspension on a carbon-coated copper grid. To further confirm the morphology of ZnO-Au nanocomposites, we performed Scanning electron microscopy (SEM) analysis. Room temperature photoluminescence (PL) of the ZnO-Au nanocomposites was measured to characterize the luminescence properties of the ZnO-Au nanocomposites. The ZnO-Au nanocomposites were characterized by Fourier transform infrared (FTIR) spectroscopy. The X-ray diffraction pattern shows that the ZnO-Au nanocomposites had the polycrystalline structure of Au. The behavior observed by images of transmission electron microscope reveals that soldering of Au and ZnO nanoparticles include their adhesion. The plasmon peak in ZnO-Au nanocomposites was red-shifted and broadened in comparison with pure Au nanoparticles. By using the Tauc’s equation, the band gap energy for ZnO-Au nanocomposites is calculated to be 3.15–3.27 eV. In this work, the formation of ZnO-Au nanocomposites shifts the FTIR peak of metal oxide bands to higher wavenumbers. PL spectra of the ZnO-Au nanocomposites show that several weak peaks in the ultraviolet region and several relatively strong peaks in the visible region. SEM image indicates that the morphology of ZnO-Au nanocomposites produced in water was spherical. The TEM images of ZnO-Au nanocomposites demonstrate that with increasing the volumetric ratio of Au colloidal suspension the adhesion increased. According to the size distribution graphs of ZnO-Au nanocomposites with increasing the volumetric ratio of Au colloidal suspension the amount of ZnO-Au nanocomposites with the smaller size is further.

Keywords: Au nanoparticles, pulsed laser ablation, ZnO-Au nanocomposites, ZnO nanoparticles

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Authors: Akhila Konala, Jagadeeswara Reddy Vennapusa, Sujay Chattopadhyay

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The energy consumption of humankind is growing day by day due to an increase in the population, industrialization and their needs for living. Fossil fuels are the major source of energy to satisfy energy needs, which are non-renewable energy resources. So, there is a need to develop green resources for energy production and storage. Phase change materials (PCMs) derived from plants (green resources) are well known for their capacity to store the thermal energy as latent heat during their phase change from solid to liquid. This property of PCM could be used for storage of thermal energy. In this study, a composite with fatty acid (caprylic acid; M.P 15°C, Enthalpy 179kJ/kg) as a phase change material and expanded perlite as support porous matrix was prepared through direct impregnation method for thermal energy storage applications. The prepared composite was characterized using Differential scanning calorimetry (DSC), Field Emission Scanning Electron Microscope (FESEM), Thermal Gravimetric Analysis (TGA), and Fourier Transform Infrared (FTIR) spectrometer. The melting point of the prepared composite was 15.65°C, and the melting enthalpy was 82kJ/kg. The surface nature of the perlite was observed through FESEM. It was observed that there are micro size pores in the perlite surface, which were responsible for the absorption of PCM into perlite. In TGA thermogram, the PCM loss from composite was started at ~90°C. FTIR curves proved there was no chemical interaction between the perlite and caprylic acid. So, the PCM composite prepared in this work could be effective to use in temperature maintenance of buildings.

Keywords: caprylic acid, composite, phase change materials, PCM, perlite, thermal energy

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Authors: S. Rostampour Yasouri, M. Ghane, M. Doudi

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Leptospirosis is one of the most significant infectious and zoonotic diseases along with global spreading. This disease is causative agent of economoic losses and human fatalities in various countries, including Northern provinces of Iran. The aim of this research is to identify and compare the rapid diagnostic techniques of pathogenic leptospiras, considering the multifacetedness of the disease from a clinical manifestation and premature death of patients. In the spring and summer of 2020-2022, 25 fecal samples were collected from suspected leptospirosis patients and 25 Fecal samples from mice residing in the rice fields and factories in Tonekabon city. Samples were prepared by centrifugation and passing through membrane filters. Culture technique was used in liquid and solid EMJH media during one month of incubation at 30°C. Then, the media were examined microscopically. DNA extraction was conducted by extraction Kit. Diagnosis of leptospiras was enforced by PCR and Real time PCR (SYBR Green) techniques using lipL32 specific primer. Out of the patients, 11 samples (44%) and 8 samples (32%) were determined to be pathogenic Leptospira by Real time PCR and PCR technique, respectively. Out of the mice, 9 Samples (36%) and 3 samples (12%) were determined to be pathogenic Leptospira by the mentioned techniques, respectively. Although the culture technique is considered to be the gold standard technique, but due to the slow growth of pathogenic Leptospira and lack of colony formation of some species, it is not a fast technique. Real time PCR allowed rapid diagnosis with much higher accuracy compared to PCR because PCR could not completely identify samples with lower microbial load.

Keywords: culture, pathogenic leptospiras, PCR, real time PCR

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Authors: Vadim V. Zefirov, Victor E. Sizov, Marina A. Pigaleva, Igor V. Elmanovich, Mikhail S. Kondratenko, Marat O. Gallyamov

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This work presents a novel method for treating porous hydrophobic polyolefin membranes using supercritical carbon dioxide that allows usage of the modified membrane in redox flow batteries with an aqueous electrolyte. Polyolefin membranes are well known and widely used, however, they cannot be used as separators in redox flow batteries with an aqueous electrolyte since they have insufficient wettability, and therefore do not provide sufficient proton conductivity. The main aim of the presented work was the development of hydrophilic composites based on cheap membranes and precursors. Supercritical fluid was used as a medium for the deposition of the hydrophilic phase on the hydrophobic surface of the membrane. Due to the absence of negative capillary effects in a supercritical medium, a homogeneous composite is obtained as a result of synthesis. The in-situ synthesized silicon oxide nanoparticles and the chitosan polymer layer act as the hydrophilic phase and not only increase the affinity of the membrane towards the electrolyte, but also reduce the pore size of the polymer matrix, which positively affects the ion selectivity of the membrane. The composite material obtained as a result of synthesis has enhanced hydrophilic properties and is capable of providing proton conductivity in redox flow batteries. The morphology of the obtained composites was characterized by electron microscopy. To analyze the phase composition, infrared spectroscopy was used. The hydrophilic properties were studied by water contact angle measurements. In addition, the proton conductivity and ion selectivity of the obtained samples were studied, and tests in real redox flow batteries were performed. As a result, modified membrane was characterised in detail and moreover it was shown that modified cheap polyolefin membranes have pronounced proton conductivity and high ion selectivity, so their performance in a real redox flow battery approaches expensive commercial analogues, reaching 70% of energy efficiency.

Keywords: carbon dioxide, chitosan, polymer membrane, redox flow batteries, silica nanoparticles, supercritical fluid

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Authors: T. Manesh, Abdalla A. Alameen, M. Mohemmed Sha, A. Mohamed Mustaq Ahmed

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Email and instant messaging applications are foremost and extensively used electronic communication methods in this era of information explosion. These applications are generally used for exchange of information using several frontend applications from various service providers by its users. Almost all such communications are now secured using SSL or TLS security over HTTP communication. At the same time, it is also noted that cyber criminals and terrorists have started exchanging information using these methods. Since communication is encrypted end-to-end, tracing significant forensic details and actual content of messages are found to be unattended and severe challenges by available forensic tools. These challenges seriously affect in procuring substantial evidences against such criminals from their working environments. This paper presents a vibrant forensic exploration and architectural framework which not only decrypts any communication or network session but also reconstructs actual message contents of email as well as instant messaging applications. The framework can be effectively used in proxy servers and individual computers and it aims to perform forensic reconstruction followed by analysis of webmail and ICQ messaging applications. This forensic framework exhibits a versatile nature as it is equipped with high speed packet capturing hardware, a well-designed packet manipulating algorithm. It regenerates message contents over regular as well as SSL encrypted SMTP, POP3 and IMAP protocols and catalyzes forensic presentation procedure for prosecution of cyber criminals by producing solid evidences of their actual communication as per court of law of specific countries.

Keywords: forensics, network sessions, packet reconstruction, packet reordering

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Authors: Kausar Harun, Ahmad Azmin Mohamad

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Zinc oxide (ZnO) has been extensively used in optoelectronic devices, with recent interest as photoanode material in dye-sensitize solar cell. Numerous methods employed to experimentally synthesized ZnO, while some are theoretically-modeled. Both approaches provide information on ZnO properties, but theoretical calculation proved to be more accurate and timely effective. Thus, integration between these two methods is essential to intimately resemble the properties of synthesized ZnO. In this study, experimentally-grown ZnO nanoparticles were prepared by sol-gel storage method with zinc acetate dihydrate and methanol as precursor and solvent. A 1 M sodium hydroxide (NaOH) solution was used as stabilizer. The optimum time to produce ZnO nanoparticles were recorded as 12 hours. Phase and structural analysis showed that single phase ZnO produced with wurtzite hexagonal structure. Further work on quantitative analysis was done via Rietveld-refinement method to obtain structural and crystallite parameter such as lattice dimensions, space group, and atomic coordination. The lattice dimensions were a=b=3.2498Å and c=5.2068Å which were later used as main input in first-principles calculations. By applying density-functional theory (DFT) embedded in CASTEP computer code, the structure of synthesized ZnO was built and optimized using several exchange-correlation functionals. The generalized-gradient approximation functional with Perdew-Burke-Ernzerhof and Hubbard U corrections (GGA-PBE+U) showed the structure with lowest energy and lattice deviations. In this study, emphasize also given to the modification of valence electron energy level to overcome the underestimation in DFT calculation. Both Zn and O valance energy were fixed at Ud=8.3 eV and Up=7.3 eV, respectively. Hence, the following electronic and optical properties of synthesized ZnO were calculated based on GGA-PBE+U functional within ultrasoft-pseudopotential method. In conclusion, the incorporation of Rietveld analysis into first-principles calculation was valid as the resulting properties were comparable with those reported in literature. The time taken to evaluate certain properties via physical testing was then eliminated as the simulation could be done through computational method.

Keywords: density functional theory, first-principles, Rietveld-refinement, ZnO nanoparticles

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Authors: Wenfeng Xie

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Bulk/hull cavitation evolution induced by an underwater explosion (UNDEX) near a free surface (bulk) or a deformable structure (hull) is numerically investigated using a multiphase compressible fluid solver coupled with a one-fluid cavitation model. A series of two-dimensional computations is conducted with varying material elasticity and surface curvature. Results suggest that material elasticity and surface curvature influence the peak pressures generated from UNDEX shock and cavitation collapse, as well as the bulk/hull cavitation regions near the surface. Results also show that such effects can be different for bulk cavitation generated from UNDEX-free surface interaction and for hull cavitation generated from UNDEX-structure interaction. More importantly, results demonstrate that shock wave focusing caused by a concave solid surface can lead to a larger cavitation region and thus intensify the cavitation reload. The findings can be linked to the strength and the direction of reflected waves from the structural surface and reflected waves from the expanding bubble surface, which are functions of material elasticity and surface curvature. Shockwave focusing effects are also observed for axisymmetric simulations, but the strength of the pressure contours for the axisymmetric simulations is less than those for the 2D simulations due to the difference between the initial shock energy. The current method is limited to two-dimensional or axisymmetric applications. Moreover, the thermal effects are neglected and the liquid is not allowed to sustain tension in the cavitation model.

Keywords: cavitation, UNDEX, fluid-structure interaction, multiphase

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Authors: Mohammadreza Akbari, Sara Akbari, Davood Domiri Ganji, Pooya Solimani, Reza Khalili

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In this paper, three complicated nonlinear differential equations(PDE,ODE) in the field of engineering and non-vibration have been analyzed and solved completely by new method that we have named it Akbari-Ganji's Method (AGM) . As regards the previous published papers, investigating this kind of equations is a very hard task to do and the obtained solution is not accurate and reliable. This issue will be emerged after comparing the achieved solutions by Numerical Method. Based on the comparisons which have been made between the gained solutions by AGM and Numerical Method (Runge-Kutta 4th), it is possible to indicate that AGM can be successfully applied for various differential equations particularly for difficult ones. Furthermore, It is necessary to mention that a summary of the excellence of this method in comparison with the other approaches can be considered as follows: It is noteworthy that these results have been indicated that this approach is very effective and easy therefore it can be applied for other kinds of nonlinear equations, And also the reasons of selecting the mentioned method for solving differential equations in a wide variety of fields not only in vibrations but also in different fields of sciences such as fluid mechanics, solid mechanics, chemical engineering, etc. Therefore, a solution with high precision will be acquired. With regard to the afore-mentioned explanations, the process of solving nonlinear equation(s) will be very easy and convenient in comparison with the other methods. And also one of the important position that is explored in this paper is: Trigonometric and exponential terms in the differential equation (the method AGM) , is no need to use Taylor series Expansion to enhance the precision of the result.

Keywords: new method (AGM), complex non-linear partial differential equations, damping ratio, energy lost per cycle

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Authors: Fernanda F. Zimmermann, Beverley Burrell, Jennifer Jordan

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Introduction: Supportive care for people affected by cancer is recognised as a priority for research but yet there is little solid evidence of the effectiveness of psychological treatments for those with advanced cancer. The literature suggests that mindfulness-based interventions may be acceptable and beneficial for this population. This study aims to develop a mindfulness intervention to provide emotional support for advanced cancer population. The treatment package includes mindfulness meditation, developing an acceptance attitude and reflections on meaning in life. Methods: This study design is a one-group pre-post test with a mixed methods approach. Participants are recruited through public and private hospitals in Christchurch, NZ. Quantitative measures are the Acceptance and Action Questionnaire-II, Mindful Coping Scale and, the Meaning in Life Questionnaire. Qualitative semi-structured interviews enquire about emotional support before and after the diagnosis, participants’ thoughts about meaning in life, expectations and reflections on the mindfulness training. Qualitative data will be analysed using thematic analysis. Treatment consists of one to one 30 minutes session weekly for 4 weeks using a pre-recorded CD/podcast of the mindfulness training. This research is part of the presenter’s PhD study. Findings: This project is currently underway. The presenter will provide preliminary data on the acceptability of the mindfulness training package being delivered to participants along with the recruitment strategies. We anticipate that this novel treatment used as a self-management tool will reduce psychological distress and enable better coping for patients with advanced cancer.

Keywords: acceptance, cancer, meaning in life, mindfulness

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Authors: Ho Young Kim, Jae Hoon Lee, Do Kyu Hwang, Im Jong Kwahk, Tae Hoon Kim, Seung Hoon Lee

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Hollow section for bridge columns has some advantages. However, current seismic design codes do not provide design regulations for hollow bridge piers. There have been many experimental studied for hollow reinforced concrete piers in the world. But, Study for hollow section for bridge piers in Korea has been begun with approximately 2000s. There has been conducted experimental study for hollow piers of flexural controlled sections by Yeungnam University, Sung kyunkwan University, Korea Expressway Corporation in 2009. This study concluded that flexural controlled sections for hollow piers showed the similar behavior to solid sections. And there have been conducted experimental study for hollow piers of compression controlled sections by Yeungnam University, Korea Institute of Construction Technology in 2012. This study concluded that compression controlled sections for hollow piers showed compression fracture of concrete in inside wall face. Samsung C&T Engineering & Construction Group has been conducted study with Yeungnam University for reduce the quantity of reinforcement details about hollow piers. Reduce the quantity of reinforcement details are triangular cross tie. This study concluded that triangular reinforcement details showed the similar behavior as compared with existing reinforcement details.

Keywords: hollow pier, flexural controlled section, compression controlled section, reduce the quantity of reinforcement, details

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Authors: Chibuzo Okoye Daniels, Gillian Glegg, Lynda Rodwell

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Marine debris from fishing nets to medical equipment to food packaging that play major roles in boosting the economy and protecting human health is now more than an environmental problem that can be solved by legislation, law enforcement and technical solutions. It has also been identified as a cultural problem that can only be addressed by identifying instruments that can be used to change human attitudes and behaviors. This may be through management approaches, education and involvement of all sectors/interests, including the public. To contribute to the sustainable development of coastal Nigeria, two case study areas (Ikoyi and Victoria Islands of Lagos State) were used to evaluate the socio-economic impacts of marine debris problem in coastal Nigeria. The following methods were used: (1) semi-structured interviews with key stakeholders and businesses on beaches, waterfronts and waterways within the study areas and (2) observational study of beaches, waterfronts and waterways within the study areas. The results of the study have shown that marine debris is a cultural and multi-sectoral problem that poses great threat not only to the environmental sustainability of the study areas but also to the wellbeing of its citizens and the economy of coastal Nigeria. Current solid waste and marine debris management practices are inefficient due to inadequate knowledge of how to tackle the problem. To ensure environmental sustainability in coastal Nigeria and avoid waste of scarce financial resources, adequate, appropriate and cost effective solutions to the marine debris problem need to be identified and effectively transferred for implementation in the study areas.

Keywords: sustainability, coastal Nigeria, study areas, aquaculture

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Authors: Adolfo Martucci, Iulian Mihai

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By means of the expansion through a Conical Nozzle and the low pressure inside the Test Chamber, a large hypersonic stable flow takes place for a duration of up to 30 minutes. Downstream the Test Chamber, the diffuser has the function of reducing the flow velocity to subsonic values, and as a consequence, the temperature increases again. In order to cool down the flow, a heat exchanger is present at the end of the diffuser. The Vacuum System generates the necessary vacuum conditions for the correct hypersonic flow generation, and the DeNOx system, which follows the Vacuum System, reduces the nitrogen oxide concentrations created inside the plasma flow behind the limits imposed by Italian law. This very large, powerful, and complex facility allows researchers and engineers to reproduce entire re-entry trajectories of space vehicles into the atmosphere. One of the most important parameters for a hypersonic flowfield representative of re-entry conditions is the specific total enthalpy. This is the whole energy content of the fluid, and it represents how severe could be the conditions around a spacecraft re-entering from a space mission or, in our case, inside a hypersonic wind tunnel. It is possible to reach very high values of enthalpy (up to 45 MJ/kg) that, together with the large allowable size of the models, represent huge possibilities for making on-ground experiments regarding the atmospheric re-entry field. The maximum nozzle exit section diameter is 1950 mm, where values of Mach number very much higher than 1 can be reached. The specific total enthalpy is evaluated by means of a number of measurements, each of them concurring with its value and its uncertainty. The scope of the present paper is the evaluation of the sensibility of the uncertainty of the specific total enthalpy versus all the parameters and measurements involved. The sensors that, if improved, could give the highest advantages have so been individuated. Several simulations in Python with the METAS library and by means of Monte Carlo simulations are presented together with the obtained results and discussions about them.

Keywords: hypersonic, uncertainty, enthalpy, simulations

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