Search results for: disulfide bond analysis

Authors: Maria Fontenele, Claude-Gilles Dussap, Vincent Dumouilla, Baptiste Boit

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Roquette Frères is a producer of plant-based ingredients that employs many processes to extract relevant molecules and often transforms them through chemical and physical processes to create desired ingredients with specific functionalities. In this context, Roquette encounters numerous multi-component complex systems in their processes, including fibers, proteins, and carbohydrates, in an aqueous environment. To develop, control, and optimize both new and old processes, Roquette aims to develop new in silico tools. Currently, Roquette uses process modelling tools which include specific thermodynamic models and is willing to develop computational methodologies such as molecular dynamics simulations to gain insights into the complex interactions in such complex media, and especially hydrogen bonding interactions. The issue at hand concerns aqueous mixtures of polyols with high dry matter content. The polyols mannitol and sorbitol molecules are diastereoisomers that have nearly identical chemical structures but very different physicochemical properties: for example, the solubility of sorbitol in water is 2.5 kg/kg of water, while mannitol has a solubility of 0.25 kg/kg of water at 25°C. Therefore, predicting liquid-solid equilibrium properties in this case requires sophisticated solution models that cannot be based solely on chemical group contributions, knowing that for mannitol and sorbitol, the chemical constitutive groups are the same. Recognizing the significance of solvation phenomena in polyols, the GePEB (Chemical Engineering, Applied Thermodynamics, and Biosystems) team at Institut Pascal has developed the COSMO-UCA model, which has the structural advantage of using quantum mechanics tools to predict formation and phase equilibrium properties. In this work, we use molecular dynamics simulations to elucidate the behavior of polyols in aqueous solution. Specifically, we employ simulations to compute essential metrics such as radial distribution functions and hydrogen bond autocorrelation functions. Our findings illuminate a fundamental contrast: sorbitol and mannitol exhibit disparate hydrogen bond lifetimes within aqueous environments. This observation serves as a cornerstone in elucidating the divergent physicochemical properties inherent to each compound, shedding light on the nuanced interplay between their molecular structures and water interactions. We also present a methodology to predict the physicochemical properties of complex solutions, taking as sole input the three-dimensional structure of the molecules in the medium. Finally, by developing knowledge models, we represent some physicochemical properties of aqueous solutions of sorbitol and mannitol.

Keywords: COSMO models, hydrogen bond, molecular dynamics, thermodynamics

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Authors: Shaher Bano, Samia Fida, Asif Israr

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The continuous development and exploitation of materials and designs have diverted the attention of the world towards the use of robust composite materials known as fiber-metal laminates in many high-performance applications. The hybrid structure of fiber metal laminates makes them a material of choice for various applications such as aircraft skin panels, fuselage floorings, door panels and other load bearing applications. The synergistic effect of properties of metals and fibers reinforced laminates are responsible for their high damage tolerance as the metal element provides better fatigue and impact properties, while high stiffness and better corrosion properties are inherited from the fiber reinforced matrix systems. They are mostly used as a layered structure in different joint configurations such as lap and but joints. The FML layers are usually bonded with each other using either mechanical fasteners or adhesive bonds. This research work is also focused on modification of an adhesive bonded joint as a single lap joint of carbon fibers based CARALL FML has been modified to increase interlaminar shear strength and avoid delamination. For this purpose different joint modification techniques such as the introduction of spews and shoulder to modify the bond shape and use of nanofillers such as carbon nano-tubes as a reinforcement in the adhesive materials, have been utilized to improve shear strength of lap joint of the adhesively bonded FML layers. Both the simulation and experimental results showed that lap joint with spews and shoulders configuration have better properties due to stress distribution over a large area at the corner of the joint. The introduction of carbon nanotubes has also shown a positive effect on shear stress and joint strength as they act as reinforcement in the adhesive bond material.

Keywords: adhesive joint, Carbon Reinforced Aluminium Laminate (CARALL), fiber metal laminates, spews

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Authors: Aliyu Adamu, Fahrul Huyop, Roswanira Abdul Wahab, Mohd Shahir Shamsir

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Halogenated organic compounds occur in huge amount in biosphere. This is attributable to the diverse use of halogen-based compounds in the synthesis of various industrially important products. Halogenated compound is toxic and may persist in the environment, thereby causing serious health and environmental pollution problems. L-2-haloacid dehalogenases (EC 3.8.1.2) catalyse the specific cleavage of carbon-halogen bond in L-isomers of halogenated compounds, which consequently reverse the effects of environmental halogen-associated pollution. To enhance the efficiency and utility of these enzymes, this study investigates the catalytic amino acid residues and the molecular functional mechanism of DehL, by classical molecular dynamic simulations, MM-PBSA and ab initio fragments molecular orbital (FMO) calculations. The results of the study will serve as the basis for the molecular engineering of the enzyme.

Keywords: DehL, Functional mechanism, Catalytic residues, L-2-haloacid dehalogenase

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Authors: Behnaz Mahdavi, Hamidreza Khodaei, Alireza Banitaba

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Conjugated Linoleic Acid is a group of long-chain unsaturated fatty acids with more than one double bond and a mixture of 28 isomers of Linoleic acid (C 18:2) and it is counted as one of the essential acids. The main purpose of this study was to investigate the effect of CLA on some reproductive hormones in rams. In this study, six rams 3 to 4 years old with an average weight of 90 kg were selected. Rams were randomly divided into 3 groups and were treated by CLA treatment for 30 days. The first group (as a control group) did not receive CLA, The second group received 0.5 gr and the third group received 1 gram of CLA. The blood testing was done on rams every 15 days using a 20 ml syringe. Data analysis was performed by SAS software. Also mean comparison was done using Duncan's test method (p<0.05). Obtained results showed that the serum concentration of testosterone hormone was decreased numerically as well as the concentration of FSH hormone however the concentration of LH was increased. Also, the CLA had a significant effect on Leptin concentration. CLA in oral form can reduce the concentration of testosterone in rams.

Keywords: CLA, ram, testosterone, conjugated linoleic acid

Procedia PDF Downloads 277

Authors: Rajai Al-Rousan

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The repair and strengthening of concrete structures is a big challenge for the concrete industry for both engineers and contractors. Due to increasing economical constraints, the current trend is to repair/upgrade deteriorated and functionally obsolete structures rather than replacing them with new structures. CFRP has been used previously by air space industries regardless of the high costs. The decrease in the costs of the composite materials, as results of the technology improvement, has made CFRP an alternative to conventional materials for many applications. The primary objective of this research is to investigate the flexural behavior of reinforced concrete (RC) beams externally strengthened with CFRP composites exposed for three years for the following conditions: (a) room temperature, (b) cyclic ponding in 15% salt-water solution, (c) hot-water of 65oC, and (d) rapid freeze/thaw cycles. Results indicated that the after three years of various environmental conditions, the bond strength between the concrete beams and CFRP sheets was not affected. No signs of separation or debonding of CFRP sheets were observed before testing. Also, externally strengthening RC beams with CFRP sheets leads to a substantial increase in the ductility of concrete structures. This is a result of forcing the concrete to undergo inelastic deformation, resulting in compression failure of the structure after yielding of steel reinforcement. In addition, exposure to heat water tank for three years reduces the ultimate load by about 11%. This 11% reduction in the ultimate load equates to about 53%, 46% and 68% loss of the gain of the strength attributed to the CFRP of 2/3 Layer, 1 Layers and 2 Layers CFRP Sheets respectively. This mean that with decreasing of number of layers the environmental exposure had an efficient effect on concrete by protection concrete from environmental effect and adverse effect on the bond performance.

Keywords: flexural, behavior, CFRP, composites, environment, conditions

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Authors: S. Gowri, K. Narayanasamy, R. Krishnamurthy

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Plasma spraying, from the point of value engineering, is considered as a cost-effective technique to deposit high performance ceramic coatings on ferrous substrates for use in the aero,automobile,electronics and semiconductor industries. High-performance ceramics such as Alumina, Zirconia, and titania-based ceramics have become a key part of turbine blades,automotive cylinder liners,microelectronic and semiconductor components due to their ability to insulate and distribute heat. However, as the industries continue to advance, improved methods are needed to increase both the flexibility and speed of ceramic processing in these applications. The ceramics mentioned were individually coated on structural steel substrate with NiCr bond coat of 50-70 micron thickness with the final thickness in the range of 150 to 200 microns. Optimal spray parameters were selected based on bond strength and porosity. The 'optimal' processed specimens were super finished by lapping using diamond and green SiC abrasives. Interesting results could be observed as follows: The green SiC could improve the surface finish of lapped surfaces almost as that by diamond in case of alumina and titania based ceramics but the diamond abrasives could improve the surface finish of PSZ better than that by green SiC. The conventional random scratches could be absent in alumina and titania ceramics but in PS those marks were found to be less. However, the flatness accuracy could be improved unto 60 to 85%. The surface finish and geometrical accuracy were measured and modeled. The abrasives in the midrange of their particle size could improve the surface quality faster and better than the particles of size in low and high ranges. From the experimental investigations after lapping process, the optimal lapping time, abrasive size, lapping pressure etc could be evaluated.

Keywords: atmospheric plasma spraying, ceramics, lapping, surface qulaity, optimization

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Authors: Gelu Varghese, Khizer Saeed

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Biodiesel is as a mixture of mono-alkyl esters of long chain fatty acids derived from vegetable oils or animal fats. Recent studies in the literature suggest that end property of biodiesel such as its oxidative stability (OS) is highly influenced by the structure and composition of its alkyl esters than by environmental conditions. The structure and composition of these long chain fatty acid components have been also associated with trends in Cetane number, heat of combustion, cold flow properties viscosity, and lubricity. In the present work, detailed investigation has been carried out to decouple and correlate the fatty acid structure indices of biodiesel such as degree of unsaturation, chain length, double bond orientation, and composition with its oxidative stability. Measurements were taken using the EN14214 established Rancimat oxidative stability test method (EN141120). Firstly, effects of the degree of unsaturation, chain length and bond orientation were tested for the pure fatty acids to establish their oxidative stability. Results for pure Fatty acid show that Saturated FAs are more stable than unsaturated ones to oxidation; superior oxidative stability can be achieved by blending biodiesel fuels with relatively high in saturated fatty acid contents. A lower oxidative stability is noticed when a greater quantity of double bonds is present in the methyl ester. A strong inverse relationship with the number of double bonds and the Rancimat IP values can be identified. Trans isomer Methyl elaidate shows superior stability to oxidation than its cis isomer methyl oleate (7.2 vs. 2.3). Secondly, the effects of the variation in the composition of the biodiesel were investigated and established. Finally, biodiesels with varying structure and composition were investigated and correlated.

Keywords: biodiesel, fame, oxidative stability, fatty acid structure, acid composition

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Authors: Nonde Lushinga, Jiang Xin, Danstan Chiponde, Lawrence P. Mutale

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In this paper, falling weight deflectometer (FWD) was used to determine the bonding condition of a newly constructed semi-rigid base pavement. Using Evercal back-calculation computer programme, it was possible to quickly and accurately determine the structural condition of the pavement system of FWD test data. The bonding condition of the pavement layers was determined from calculated shear stresses and strains (relative horizontal displacements) on the interface of pavement layers from BISAR 3.0 pavement computer programmes. Thus, by using non-linear layered elastic theory, a pavement structure is analysed in the same way as other civil engineering structures. From non-destructive FWD testing, the required bonding condition of pavement layers was quantified from soundly based principles of Goodman’s constitutive models shown in equation 2, thereby producing the shear reaction modulus (Ks) which gives an indication of bonding state of pavement layers. Furthermore, a Tack coat failure Ratio (TFR) which has long being used in the USA in pavement evaluation was also used in the study in order to give validity to the study. According to research [39], the interface between two asphalt layers is determined by use of Tack Coat failure Ratio (TFR) which is the ratio of the stiffness of top layer asphalt layers over the stiffness of the second asphalt layer (E1/E2) in a slipped pavement. TFR gives an indication of the strength of the tack coat which is the main determinants of interlayer slipping. The criteria is that if the interface was in the state full bond, TFR would be greater or equals to 1 and that if the TFR was 0, meant full slip. Results of the calculations showed that TFR value was 1.81 which re-affirmed the position that the pavement under study was in the state of full bond because the value was greater than 1. It was concluded that FWD can be used to determine bonding condition of existing and newly constructed pavements.

Keywords: falling weight deflectometer (FWD), backcaluclation, semi-rigid base pavement, shear reaction modulus

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Authors: Tessa Sellis, Marike A. Wierda, Elke Tichelman, Mirjam T. Van Lohuizen, Marjolein Berger, François Schellevis, Claudi Bockting, Lilian Peters, Huib Burger

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Introduction: Most women develop a healthy bond with their children, however, adequate mother-to-infant bonding cannot be taken for granted. Mother-to-infant bonding refers to the feelings and emotions experienced by the mother towards her child. It is an ongoing process that starts during pregnancy and develops during the first year postpartum and likely throughout early childhood. The prevalence of inadequate bonding ranges from 7 to 11% in the first weeks postpartum. An impaired mother-to-infant bond can cause long-term complications for both mother and child. Very little research has been conducted on the direct relationship between the personality of the mother and mother-to-infant bonding. This study explores the associations between maternal personality and postnatal mother-to-infant bonding. The main hypothesis is that there is a relationship between neuroticism and mother-to-infant bonding. Methods: Data for this study were used from the Pregnancy Anxiety and Depression Study (2010-2014), which examined symptoms of and risk factors for anxiety or depression during pregnancy and the first year postpartum of 6220 pregnant women who received primary, secondary or tertiary care in the Netherlands. The study was expanded in 2015 to investigate postnatal mother-to-infant bonding. For the current research 3836 participants were included. During the first trimester of gestation, baseline characteristics, as well as personality, were measured through online questionnaires. Personality was measured by the NEO Five Factor Inventory (NEO-FFI), which covers the big five of personality (neuroticism, extraversion, openness, altruism and conscientiousness). Mother-to-infant bonding was measured postpartum by the Postpartum Bonding Questionnaire (PBQ). Univariate linear regression analysis was performed to estimate the associations. Results: 5% of the PBQ-respondents reported impaired bonding. A statistically significant association was found between neuroticism and mother-to-infant bonding (p < .001): mothers scoring higher on neuroticism, reported a lower score on mother-to-infant bonding. In addition, a positive correlation was found between the personality traits extraversion (b: -.081), openness (b: -.014), altruism (b: -.067), conscientiousness (b: -.060) and mother-to-infant bonding. Discussion: This study is one of the first to demonstrate a direct association between the personality of the mother and mother-to-infant bonding. A statistically significant relationship has been found between neuroticism and mother-to-infant bonding, however, the percentage of variance predictable by a personality dimension is very small. This study has examined one part of the multi-factorial topic of mother-to-infant bonding and offers more insight into the rarely investigated and complex matter of mother-to-infant bonding. For midwives, it is important recognize the risks for impaired bonding and subsequently improve policy for women at risk.

Keywords: mother-to-infant bonding, personality, postpartum, pregnancy

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Authors: Fares Jnaid, Riyad Aboutaha

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In this paper, a nonlinear Finite Element Analysis (FEA) was carried out using ANSYS software to build a model able of predicting the behavior of Reinforced Concrete (RC) beams with unbonded reinforcement. The FEA model was compared to existing experimental data by other researchers. The existing experimental data consisted of 16 beams that varied from structurally sound beams to beams with unbonded reinforcement with different unbonded lengths and reinforcement ratios. The model was able to predict the ultimate flexural strength, load-deflection curve, and crack pattern of concrete beams with unbonded reinforcement. It was concluded that when the when the unbonded length is less than 45% of the span, there will be no decrease in the ultimate flexural strength due to the loss of bond between the steel reinforcement and the surrounding concrete regardless of the reinforcement ratio. Moreover, when the reinforcement ratio is relatively low, there will be no decrease in ultimate flexural strength regardless of the length of unbond.

Keywords: FEA, ANSYS, unbond, strain

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Authors: Tahani Amutairi, Paul May, Neil Allan

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Many properties of semiconductor materials (mechanical, electronic, magnetic, and optical) can be significantly modified by introducing a point defect. Diamond offers extraordinary properties as a semiconductor, and doping seems to be a viable method of solving the problem associated with the fabrication of diamond-based electronic devices in order to exploit those properties. The dopants are believed to play a significant role in reducing the energy barrier to conduction and controlling the mobility of the carriers and the resistivity of the film. Although it has been proven that the n-type diamond semiconductor can be obtained with phosphorus doping, the resulting ionisation energy and mobility are still inadequate for practical application. Theoretical studies have revealed that this is partly because the effects of the many phosphorus atoms incorporated in the diamond lattice are compensated by acceptor states. Using spin-polarised hybrid density functional theory and a supercell approach, we explored the effects of bonding one N atom to a P in adjacent substitutional sites in diamond. A range of hybrid functional, including HSE06, B3LYP, PBE0, PBEsol0, and PBE0-13, were used to calculate the formation, binding, and ionisation energies, in order to explore the solubility and stability of the point defect. The equilibrium geometry and the magnetic and electronic structures were analysed and presented in detail. The defect introduces a unique reconstruction in a diamond where one of the C atoms coordinated with the N atom involved in the elongated C-N bond and creates a new bond with the P atom. The simulated infrared spectra of phosphorus-nitrogen defects were investigated with different supercell sizes and found to contain two sharp peaks at the edges of the spectrum, one at a high frequency 1,379 cm⁻¹ and the second appearing at the end range, 234 cm⁻¹, as obtained with the largest supercell (216).

Keywords: DFT, HSE06, B3LYP, PBE0, PBEsol0, PBE0-13

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Authors: A. Benedetto, P. Wong, N. Papouchis, L. W. Samstag

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Bowen’s concept of self-differentiation describes a healthy balance of autonomy and intimacy in close relationships, and it has been widely researched in the context of family dynamics. The current study aimed to clarify the impact of family dysfunction on self-differentiation by specifically examining conflict between parents, and by including young adults, an underexamined age group in this domain (N = 300; ages 18 to 30). It also identified a protective factor for offspring from conflictual homes. The 300 young adults (recruited online through Mechanical Turk) completed the Differentiation of Self Inventory (DSI), the Children’s Perception of Interparental Conflict Scale (CPIC), the Parental Bonding Instrument (PBI), and the Symptom Checklist-90-Revised (SCL-90-R). Analyses revealed that interparental conflict significantly impairs self-differentiation among young adult offspring. Specifically, exposure to parental conflict showed a negative impact on young adults’ sense of self, emotional reactivity, and interpersonal cutoff in the context of close relationships. Parental conflict was also related to increased psychological distress among offspring. Surprisingly, the study found that parental divorce does not impair self-differentiation in offspring, demonstrating the distinctly harmful impact of conflict. These results clarify a unique type of family dysfunction that impairs self-differentiation, specifically in distinguishing it from parental divorce; it examines young adults, a critical age group not previously examined in this domain; and it identifies a moderating protective factor (a strong parent-child bond) for offspring exposed to conflict. Overall, results suggest the need for modifications in parental behavior in order to protect offspring at risk of lasting emotional and interpersonal damage.

Keywords: divorce, family dysfunction, parental conflict, parent-child bond, relationships, self-differentiation, young adults

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Authors: P. Lestinsky, D. Jecha, V. Brummer, P. Stehlik

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Scrubbing by a liquid spraying is one of the most effective processes used for removal of fine particles and soluble gas pollutants (such as SO2, HCl, HF) from the flue gas. There are many configurations of scrubbers designed to provide contact between the liquid and gas stream for effectively capturing particles or soluble gas pollutants, such as spray plates, packed bed towers, jet scrubbers, cyclones, vortex and venturi scrubbers. The primary function of venturi scrubber is the capture of fine particles as well as HCl, HF or SO2 removal with effect of the flue gas temperature decrease before input to the absorption column. In this paper, sulfur dioxide (SO2) from flue gas was captured using new design replacing venturi scrubber (1st degree of wet scrubbing). The flue gas was prepared by the combustion of the carbon disulfide solution in toluene (1:1 vol.) in the flame in the reactor. Such prepared flue gas with temperature around 150 °C was processed in designed laboratory O-element scrubber. Water was used as absorbent liquid. The efficiency of SO2 removal, pressure drop and temperature drop were measured on our experimental device. The dependence of these variables on liquid-gas ratio was observed. The average temperature drop was in the range from 150 °C to 40 °C. The pressure drop was increased with increasing of a liquid-gas ratio, but not as much as for the common venturi scrubber designs. The efficiency of SO2 removal was up to 70 %. The pressure drop of our new designed wet scrubber is similar to commonly used venturi scrubbers; nevertheless the influence of amount of the liquid on pressure drop is not so significant.

Keywords: desulphurization, absorption, flue gas, modeling

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Authors: Navid Kaboudi, Ali Shayanfar

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Introduction: Feeding infants with safe milk from the beginning of their life is an important issue. Drugs which are used by mothers can affect the composition of milk in a way that is not only unsuitable, but also toxic for infants. Consuming permeable drugs during that sensitive period by mother could lead to serious side effects to the infant. Due to the ethical restrictions of drug testing on humans, especially women, during their lactation period, computational approaches based on structural parameters could be useful. The aim of this study is to develop mechanistic models to predict the M/P ratio of drugs during breastfeeding period based on their structural descriptors. Methods: Two hundred and nine different chemicals with their M/P ratio were used in this study. All drugs were categorized into two groups based on their M/P value as Malone classification: 1: Drugs with M/P>1, which are considered as high risk 2: Drugs with M/P>1, which are considered as low risk Thirty eight chemical descriptors were calculated by ACD/labs 6.00 and Data warrior software in order to assess the penetration during breastfeeding period. Later on, four specific models based on the number of hydrogen bond acceptors, polar surface area, total surface area, and number of acidic oxygen were established for the prediction. The mentioned descriptors can predict the penetration with an acceptable accuracy. For the remaining compounds (N= 147, 158, 160, and 174 for models 1 to 4, respectively) of each model binary regression with SPSS 21 was done in order to give us a model to predict the penetration ratio of compounds. Only structural descriptors with p-value<0.1 remained in the final model. Results and discussion: Four different models based on the number of hydrogen bond acceptors, polar surface area, and total surface area were obtained in order to predict the penetration of drugs into human milk during breastfeeding period About 3-4% of milk consists of lipids, and the amount of lipid after parturition increases. Lipid soluble drugs diffuse alongside with fats from plasma to mammary glands. lipophilicity plays a vital role in predicting the penetration class of drugs during lactation period. It was shown in the logistic regression models that compounds with number of hydrogen bond acceptors, PSA and TSA above 5, 90 and 25 respectively, are less permeable to milk because they are less soluble in the amount of fats in milk. The pH of milk is acidic and due to that, basic compounds tend to be concentrated in milk than plasma while acidic compounds may consist lower concentrations in milk than plasma. Conclusion: In this study, we developed four regression-based models to predict the penetration class of drugs during the lactation period. The obtained models can lead to a higher speed in drug development process, saving energy, and costs. Milk/plasma ratio assessment of drugs requires multiple steps of animal testing, which has its own ethical issues. QSAR modeling could help scientist to reduce the amount of animal testing, and our models are also eligible to do that.

Keywords: logistic regression, breastfeeding, descriptors, penetration

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Authors: Muhammad Arshad, Ghulam Hussain Bhatti, Abdul Qayyum

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Zinc-doped silica oxide nanoparticles having size 7.93nm were synthesized by the deposition precipitation method by using different solvents (acetonitrile, n-hexane, isoamylalchol). Biological potential such as antibacterial activities against Bacillussubtilusand Escherichia coli, and antifungal activities against Candida parapsilosis and Aspergilusniger were also investigated by Disc diffusion method. Different characterizations techniques including Fournier Transmission Infrared Spectroscopy (FT-IR), X-ray diffraction (XRD), Scanning Electron Microscope (SEM), Transmission Electron Microscope (TEM), Thermo-gravimeteric Analysis (TGA), Atomic forced microscopy (AFM), and Dynamic Light Scattering (DLS) were used. FT-IR characterization confirmed the presence of metal oxide bond (SiO2) while XRD showed the hexagonal structure. SEM and TEM characterization showed the morphology of nanoparticles. AFM study showed good particle size distribution as depicted by a histogram. DLS study showed the gradual decease in the size of nanoparticles from 24.86nm to 13.24 nm. Highest antibacterial activities revealed by acetonitrile solvents (6%and 4.5%) followed by isoamylalchol (3% and 2.4%) while n-hexane solvent showed the lowest activity (2%and 1%) respectively. Higher antifungal activities exhibited by n-hexane (0.34 % and 0.43%) followed by isoamylalchol (0.27% and 0.19%) solvent while acetonitrile (0.21% and 0.17%) showed least activity respectively. Statistical analysis by using one-way ANOVA also indicated the significant results of both biological activities.

Keywords: nanoparticles, precipitation methods, antibacterial, antifungal, characterizations

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Authors: Muhammad Irfan, Guillermo Requena, Jan Haubrich

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Adhesively bonded aluminum joints are common in automotive and aircraft industries and are one of the enablers of lightweight construction to minimize the carbon emissions during transportation for a sustainable life. This study is focused on the effects of two thermal processing routes, i.e., by direct and induction heating, and their parameters on void formation in PA6 bonded aluminum EN-AW6082 joints. The joints were characterized microanalytically as well as by lap shear experiments. The aging resistance of the joints was studied by accelerated aging tests at 80°C hot water. It was found that the processing of single lap joints by direct heating in a convection oven causes the formation of a large number of voids in the bond line. The formation of voids in the convection oven was due to longer processing times and was independent of any surface pretreatments of the metal as well as the processing temperature. However, when processing at low temperatures, a large number of small-sized voids were observed under the optical microscope, and they were larger in size but reduced in numbers at higher temperatures. An induction heating process was developed, which not only successfully reduced or eliminated the voids in PA6 bonded joints but also reduced the processing times for joining significantly. Consistent with the trend in direct heating, longer processing times and higher temperatures in induction heating also led to an increased formation of voids in the bond line. Subsequent single lap shear tests revealed that the increasing void contents led to a 21% reduction in lap shear strengths (i.e., from ~47 MPa for induction heating to ~37 MPa for direct heating). Also, there was a 17% reduction in lap shear strengths when the consolidation temperature was raised from 220˚C to 300˚C during induction heating. However, below a certain threshold of void contents, there was no observable effect on the lap shear strengths as well as on hydrothermal aging resistance of the joints consolidated by the induction heating process.

Keywords: adhesive, aluminium, convection oven, induction heating, mechanical properties, nylon6 (PA6), pretreatment, void

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Authors: Sélima Baccar, Ephraim Clark

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This paper can be considered as a new perspective to analyse credit spreads. A comprehensive empirical analysis of conditional variance of credit spreads indices is performed using various GARCH models. Based on a comparison between traditional and asymmetric GARCH models with alternative functional forms of the conditional density, we intend to identify what macroeconomic and financial factors have driven daily changes in the US Dollar credit spreads in the period from January 2011 through January 2013. The results provide a strong interdependence between credit spreads and the explanatory factors related to the conditions of interest rates, the state of the stock market, the bond market liquidity and the exchange risk. The empirical findings support the use of asymmetric GARCH models. The AGARCH and GJR models outperform the traditional GARCH in credit spreads modelling. We show, also, that the leptokurtic Student-t assumption is better than the Gaussian distribution and improves the quality of the estimates, whatever the rating or maturity.

Keywords: corporate bonds, default risk, credit spreads, asymmetric garch models, student-t distribution

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Authors: Marwa Abdussalam

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Breastfeeding is a unique emotional bond between a mother and their offspring. Though breastfeeding may be natural, it is not something mothers are born with; some still struggle to breastfeed their babies. Various factors can influence the breastfeeding experience, such as the mode of delivery, the mother’s health condition, proper latching, etc. In addition, psychological factors have been known to influence breastfeeding ability, duration, and milk supply. Some mothers struggle to breastfeed their babies because they perceive they have a low milk supply and or don’t have the ability to breastfeed their babies. Most of these perceptions result either from their own past experience or from the ‘comments’ of their caregivers. So, it is of utmost essential to understand such psychological factors affecting breastfeeding so that necessary steps can be taken to educate breastfeeding mothers. The study explored the role of psychological factors that affect breastfeeding. Data were collected from fifteen breastfeeding mothers using a semi-structured interview schedule. A total of 10 questions were included in the interview schedule. Questions were sequenced in a funnel pattern, beginning with open-ended questions and then moving on to close-ended questions. Data were analyzed using Braun and Clarke’s Thematic Analysis technique. This technique involves identifying the codes, generating themes, naming them, and finally reviewing them. Results indicated that breastfeeding self-efficacy perceived insufficient milk supply, and lack of knowledge were the psychological factors affecting breastfeeding. The results of this study can be used to help mothers who are struggling with breastfeeding by developing interventions aimed at improving breastfeeding self-efficacy.

Keywords: breastfeeding, breastfeeding self-efficacy, perceived insufficient milk supply, Thematic Analysis

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Authors: M. H. Brandtner-Hafner

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Adhesives have established themselves as an innovative joining technology in the wood industry. The strengths of adhesive bonding lie in the realization of lightweight designs, the avoidance of material weakening, and the joining of different types of materials. There is now a number of ways to positively influence the properties of bonded joints. One way is to add fiber fillers. This leads to an improvement in adhesion, structural integrity, and fracture toughness. In this study, the effectiveness of fiber-modified adhesives for bonding wooden joints is reviewed. A series of experimental tests were performed using the fracture analytical GF-principle to study the adhesive bonding safety and performance of the wood-adhesive interface. Two different construction adhesives based on epoxy and PUR were modified with different fiber materials and applied to bond wooden joints. The results show that bonding efficiency by adding fibrous materials to the bonding matrix leads to significant improvements in structural material properties.

Keywords: fiber-modified adhesives, bonding safety, wood-adhesive interfaces, fracture analysis

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Authors: Lina Yang, Mao Wen, Jianhong Chen, Kan Zhang

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Molybdenum disulfide (MoS₂) represents a highly sought lubricant for reducing friction based on intrinsic layered structure, but for this reason, practical applications have been greatly restricted due to the fact that its low hardness would cause severe wear. Here, a novel TiMoN/MoSₓ composite coatings with TiMoN solid solution grains embedded into MoSₓ-based amorphous matrix has been successfully designed and synthesized, through magnetron co-sputtering technology. Desirably, in virtue of such special microstructure, superhardness and excellent toughness can be well achieved, along with an ultra-low wear rate at ~2×10⁻¹¹ mm³/Nm in the air environment, simultaneously, low friction at ~0.1 is maintained. It should be noted that this wear level is almost two orders of magnitude lower than that of pure TiN coating, and is, as we know, the lowest wear rate in dry sliding. Investigations of tribofilm reveal that it is amorphous MoS₂ in nature, and its formation arises directly from the MoSₓ amorphous matrix. Which contributes to effective lubrication behavior, coupled with excellent mechanical performances of such composite coating, exceptionally low wear can be guaranteed. The findings in this work suggest that the special composite structure makes it possible for the synthesis of super-hard and super-durable lubricative coating, offering guidance to synthesize ultrahigh performance protective coating for industrial application.

Keywords: hardness, MoS₂-containing composite coatings, toughness, tribological properties

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Authors: Pandiyarajan Thangaraj, Mangalaraja Ramalinga Viswanathan, Karthikeyan Balasubramanian, Héctor D. Mansilla, José Ruiz, David Contreras

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We report a systematic study of structural and optical properties of Pr-doped ZnO nanostructures and PVA:Zn98Pr2O polymer matrix nanocomposites free standing films are performed. These particles are synthesized through simple wet chemical route and solution casting technique at room temperature, respectively. Structural studies carried out by X-ray diffraction method, confirms that the prepared pure ZnO and Pr-doped ZnO nanostructures are in hexagonal wurtzite structure and the microstrain is increased upon doping. TEM analysis reveals that the prepared materials are in the sheet-like nature. Absorption spectra show free excitonic absorption band at 370 nm and red shift for the Pr-doped ZnO nanostructures. The PVA:Zn98Pr2O composite film exhibits both free excitonic and PVA absorption bands at 282 nm. Fourier transform infrared spectral studies confirm the presence of A1 (TO) and E1 (TO) modes of Zn-O bond vibration and the formation of polymer composite materials.

Keywords: Pr doped ZnO, polymer nanocomposites, optical properties, free standing film

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Authors: Monalisa Pradhan, Ajana Dutta, Irshad Kariyattuparamb Abbas, Boby Joseph, T. N. Guru Row, Diptikanta Swain, Gopal K. Pradhan

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Compounds with the Vanthoffite crystal structure having general formula Na6M(SO₄)₄ (M= Mg, Mn, Ni , Co, Fe, Cu and Zn) display a variety of intriguing physical properties intimately related to their structural arrangements. The compound Na6Mn(SO4)4 shows antiferromagnetic ordering at low temperature where the in-plane Mn-O•••O-Mn interactions facilitates antiferromagnetic ordering via a super-exchange interaction between the Mn atoms through the oxygen atoms . The inter-atomic bond distances and angles can easily be tuned by applying external pressure and can be probed using high resolution X-ray diffraction. Moreover, because the magnetic interaction among the Mn atoms are super-exchange type via Mn-O•••O-Mn path, the variation of the Mn-O•••O-Mn dihedral angle and Mn-O bond distances under high pressure inevitably affects the magnetic properties. Therefore, it is evident that high pressure studies on the magnetically ordered materials would shed light on the interplay between their structural properties and magnetic ordering. This will indeed confirm the role of buckling of the Mn-O polyhedral in understanding the origin of anti-ferromagnetism. In this context, we carried out the pressure dependent X-ray diffraction measurement in a diamond anvil cell (DAC) up to a maximum pressure of 17 GPa to study the phase transition and determine equation of state from the volume compression data. Upon increasing the pressure, we didn’t observe any new diffraction peaks or sudden discontinuity in the pressure dependences of the d values up to the maximum achieved pressure of ~17 GPa. However, it is noticed that beyond 12 GPa the a and b lattice parameters become identical while there is a discontinuity in the β value around the same pressure. This indicates a subtle transition to a pseudo-monoclinic phase. Using the third order Birch-Murnaghan equation of state (EOS) to fit the volume compression data for the entire range, we found the bulk modulus (B0) to be 44 GPa. If we consider the subtle transition at 12 GPa, we tried to fit another equation state for the volume beyond 12 GPa using the second order Birch-Murnaghan EOS. This gives a bulk modulus of ~ 34 GPa for this phase.

Keywords: mineral, structural phase transition, high pressure XRD, spectroscopy

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Authors: Boda Sreenivas, Lyathakula Ravindranath, Kanugula Srishailam, Byru Venkatram Reddy

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Extensive research into the optimized structure and molecular properties of 3-Flouro-2-methylbenzoicacid(FMB), 3-Chloro-2-methoxybenzoicacid (CMB), and 3-Bromo-2-methylbenzoicacid (BMB) was carried out using FT-IR, FT-Raman and UV-Visible spectra, as well as theoretically using the DFT approach with B3LYPfunctional in conjunction with 6-311++G(d,p) basis set. The optimized structure was determined by evaluating torsional scans about free rotation bonds. Structure parameters, harmonic vibrational frequencies, potential energy distribution(PED), and infrared and Raman intensities were computed. The computational results from the DFT approach, such asFT-IR, FT-Raman, and UV-Visible spectra, were compared with the experimental results and found good agreement. Observed and calculated frequencies agreed with an rms error of 8.42, 6.60, and 6.95 cm-1 for FMB, CMB, and BMB, respectively. Unambiguous vibrational assignments were made for all fundamentals using PED and eigenvectors. The electronic HOMO-LUMO, H-bonding, and strong conjugative interactions across different molecular entities are discussed using experimental and simulated Ultraviolet-Visible spectra. The title molecules' molecular properties such as dipole moment, mean polarizability, and first-order hyperpolarizability, were calculated to study their non-linear optical (NLO) behavior. The chemical reactivity descriptors and mapped electrostatic surface potential (MESP) were also evaluated. Natural bond orbital (NBO) analysis was used to examine the stability of molecules resulting from hyperconjugative interactions and charge delocalization.

Keywords: ftir/raman spectra, DFT, NLO, homo-lumo, NBO, halogenated benzoic acids

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Authors: Masoumeh Ghorbania, Falk Liebnerb, Hendrikus W.G. van Herwijnenc, Johannes Konnertha

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Phenol formaldehyde (PF) resins are widely used as wood adhesives for variety of industrial products such as plywood, laminated veneer lumber and others. Lignin as a main constituent of wood has become well-known as a potential substitute for phenol in PF adhesives because of their structural similarity. During the last decades numerous research approaches have been carried out to substitute phenol with pulping-derived lignin, whereby the lower reactivity of resins synthesized with shares of lignin seem to be one of the major challenges. This work reports about a systematic screening of different types of lignin (plant origin and pulping process) for their suitability to replace phenol in phenolic resins. Lignin from different plant sources (softwood, hardwood and grass) were used, as these should differ significantly in their reactivity towards formaldehyde of their reactive phenolic core units. Additionally a possible influence of the pulping process was addressed by using the different types of lignin from soda, kraft, and organosolv process and various lignosulfonates (sodium, ammonium, calcium, magnesium). To determine the influence of lignin on the adhesive performance beside others the rate of viscosity development, bond strength development of varying hot pressing time and other thermal properties were investigated. To evaluate the performance of the cured end product, a few selected properties were studied at the example of solid wood-adhesive bond joints, compact panels and plywood. As main results it was found that lignin significantly accelerates the viscosity development in adhesive synthesis. Bonding strength development during curing of adhesives decelerated for all lignin types, while this trend was least for pine kraft lignin and spruce sodium lignosulfonate. However, the overall performance of the products prepared with the latter adhesives was able to fulfill main standard requirements, even after exposing the products to harsh environmental conditions. Thus, a potential application can be considered for processes where reactivity is less critical but adhesive cost and product performance is essential.

Keywords: phenol formaldehyde resin, lignin phenol formaldehyde resin, ABES, DSC

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Authors: Francesca Alemanno

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As a complex socio-spatial phenomenon, migration is a practice that also contains a strong imaginative component with respect to the place that, through displacement, one person wants to reach. Every migrant has undertaken his journey having in his mind an image of the displacement he was about to make, of its implications and finally, of the place or city in which he was or would have liked to land. Often, however, the imaginary that has come to build before departure does not fully correspond to the reality of landing; this discrepancy, which can be more or less wide, plays an important role in the relationship that is established with the territory and in the evolution, therefore, of the city itself. In this sense, therefore, the clash that occurs between the imagined and the real is one of the factors that can contribute to making the entry of a migrant into new territory as critical as it can be. Starting from this perspective, the experiences of people who derive from a migratory context and who, over time, manage to create a bond with the land of reception, are taken into account as stories of resistance as they are necessarily charged with a force that is capable of driving difficult and articulated processes of change. The phenomenon of migrant entrepreneurship that is taken into consideration by this abstract plays a very important role because it highlights the story of many people who have managed to build such a close bond with the new territory of arrival that they can imagine and then realize the construction of their own personal business. The margin of contrast between the imagined city and the one that will be inhabited will be observed through the narratives of those who, through the realization of his business project has acted directly on the reality in which he landed. The margin of contrast that exists between the imagined city and the one actually inhabited, together with the implications that this may have on real life, has been observed and analyzed through a period of fieldwork, practicing ethnography, through the narratives of people who find themselves living in a new city as a result of a migration path, and has been contextualized with the support of semi-structured interviews and field notes. At the theoretical level, the research is inserted into a constructionist framework, particularly suited to detect and analyze processes of change, construction of the imaginary and its own modification, being able to capture the consequent repercussions of this process on the conceptual, emotional and practical level.

Keywords: entrepreneurship, imagination, migration, resistance

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Authors: Moulay Driss Mellaoui, Abdallah Imjjad, Rachid Boutiddar, Haydar Mohammad-Salim, Nivedita Acharjee, Hassan Bourzi, Souad El Issami, Khalid Abbiche, Hanane Zejli

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We have investigated the underlying molecular processes involved in the [3+2] cycloaddition (32CA) reactions between N-methyl-C-(2-furyl) nitrone and three acetylene derivatives: 4b, 5b, and 6b. For this investigation, we utilized molecular electron density theory (MEDT) and density functional theory (DFT) methods at the B3LYP-D3/6 31G (d) computational level. These 32CA reactions, which exhibit a zwitterionic (zw-type) nature, proceed through a one-step mechanism with activation enthalpies ranging from 8.80 to 14.37 kcal mol−1 in acetonitrile and ethanol solvents. When the nitrone reacts with phenyl methyl propiolate (4b), two regioisomeric pathways lead to the formation of two products: P1,5-4b and P1,4-4b. On the other hand, when the nitrone reacts with dimethyl acetylene dicarboxylate (5b) and acetylene dicarboxylic acid (but-2-ynedioic acid) (6b), it results in the formation of a single product. Through topological analysis, we can categorize the nitrone as a zwitterionic three-atom component (TAC). Furthermore, the analysis of conceptual density functional theory (CDFT) indices classifies the 32CA reactions of the nitrone with 4b, 5b, and 6b as forward electron density flux (FEDF) reactions. The study of bond evolution theory (BET) reveals that the formation of new C-C and C-O covalent bonds does not initiate in the transition states, as the intermediate stages of these reactions display pseudoradical centers of the atoms already involved in bonding.

Keywords: 4-isoxazoline, DFT/B3LYP-D3, regioselectivity, cycloaddition reaction, MEDT, ELF

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Authors: Min-Chih Yang, Shih-Jen Feng, Bo-Tsang Li

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The concept of “Brownfield” has been developed for nearly 35 years since it was put forward in 《Comprehensive Environmental Response, Compensation, and Liability Act, CERCLA》of USA in 1980 for solving the problem of soil contamination of those old industrial lands, and later, many countries have put forward relevant policies and researches continuously. But the related concept in Taiwan, a country has developed its industry for 60 years, is still in its infancy. This leads to the slow development of Brownfield related research and policy in Taiwan. When it comes to build the foundation of Brownfield development, we have to depend on the related experience and research of other countries. They are four aspects about Brownfield: 1. Contaminated Land; 2. Derelict Land; 3. Vacant Land; 4. Previously Development Land. This study will focus on and deeply investigate the Vacant land and contaminated land. The subject of this study is Formosa Chemicals & Fibre Corporation, Changhua branch in Taiwan. It has been operating for nearly 50 years and contributing a lot to the local economy. But under the influence of the toxic waste and sewage which was drained regularly or occasionally out from the factory, the environment has been destroyed seriously. There are three factors of pollution: 1. environmental toxicants, carbon disulfide, released from producing processes and volatile gases which is hard to monitor; 2. Waste and exhaust gas leakage caused by outdated equipment; 3. the wastewater discharge has seriously damage the ecological environment of the Dadu river estuary. Because of all these bad influences, the factory has been closed nowadays and moved to other places to spare the opportunities for the contaminated lands to re-develop. So we collect information about related Brownfield management experience and policies in different countries as background information to investigate the current Taiwanese Brownfield redevelopment issues and built the environmental assessment framework for it. We hope that we can set the environmental assessment indexes for Formosa Chemicals & Fibre Corporation, Changhua branch according to the framework. By investigating the theory and environmental pollution factors, we will carry out deep analysis and expert questionnaire to set those indexes and prove a sample in Taiwan for Brownfield redevelopment and remediation in the future.

Keywords: brownfield, industrial land, redevelopment, assessment index

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Authors: Kusum Kumari, Ramesh Banoth, V. S. Reddy Channu

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Organic-inorganic perovskite solar cells (PrSCs) have emerged as a promising solar photovoltaic technology in terms of realizing high power conversion efficiency (PCE). However, their limited lifetime and poor device stability limits their commercialization in future. In this regard, interface engineering of the electron transport layer (ETL) using 2D materials have been currently used owing to their high carrier mobility, high thermal stability and tunable work function, which in turn enormously impact the charge carrier dynamics. In this work, we report an easy and effective way of simultaneously enhancing the efficiency of PrSCs along with the long-term stability through interface engineering via the incorporation of 2D-Molybdenum disulfide (2D-MoS₂, few layered nanoflakes) in mesoporous-Titanium dioxide (mp-TiO₂)scaffold electron transport buffer layer, and using poly 3-hexytheophene (P3HT) as hole transport layers. The PSCs were fabricated in ambient air conditions in device configuration, FTO/c-TiO₂/mp-TiO₂:2D-MoS₂/CH3NH3PbI3/P3HT/Au, with an active area of 0.16 cm². The best device using c-TiO₂/mp-TiO₂:2D-MoS₂ (0.5wt.%) ETL exhibited a substantial increase in PCE ~13.04% as compared to PCE ~8.75% realized in reference device fabricated without incorporating MoS₂ in mp-TiO₂ buffer layer. The incorporation of MoS₂ nanoflakes in mp-TiO₂ ETL not only enhances the PCE to ~49% but also leads to better device stability in ambient air conditions without encapsulation (retaining PCE ~86% of its initial value up to 500 hrs), as compared to ETLs without MoS₂.

Keywords: perovskite solar cells, MoS₂, nanoflakes, electron transport layer

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Authors: Manel Boulakoud, Abdelkader Chouaih, Fodil Hamzaoui

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In the present work we are interested in the determination of the Molecular electrostatic potential (MEP) in Z-3N(2-Ethoxyphenyl), 2-N’(2-Ethoxyphenyl) imino thiazolidin-4-one molecule by ab initio and Density Functional Theory (DFT) in the ground state. The MEP is related to the electronic density and is a very useful descriptor in understanding sites for electrophilic attack and nucleophilic reactions as well as hydrogen bonding interactions. First, geometry optimization was carried out using Hartree–Fock (HF) and DFT methods with 6-311G(d,p) basis set. In order to get more information on the molecule, its stability has been analyzed by natural bond orbital (NBO) analysis. Mulliken population analyses have been calculated. Finally, the molecular electrostatic potential (MEP) and HOMO-LUMO energy levels have been performed. The calculated HOMO and LUMO energies show also the charge transfer within the molecule. The energy gap obtained is about 4 eV which explain the stability of the studied compound. The obtained molecular electrostatic potential from the two methods confirms the nature of the electron charge transfer at the molecular shell and locate the electropositive part and the electronegative part in molecular scale of the title compound.

Keywords: DFT, ab initio, HOMO-LUMO, organic compounds

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Authors: Heather Mroz

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Geothermal fluids can provide a nearly unlimited source of renewable energy but are often highly corrosive due to dissolved carbon dioxide (CO2), hydrogen sulphide (H2S), Ammonia (NH3) and chloride ions. The corrosive environment drives material selection for many components, including piping, heat exchangers and pressure vessels, to higher alloys of stainless steel, nickel-based alloys and titanium. The use of these alloys is cost-prohibitive and does not offer the pressure rating of carbon steel. One solution, explosion cladding, has been proven to reduce the capital cost of the geothermal equipment while retaining the mechanical and corrosion properties of both the base metal and the cladded surface metal. Explosion cladding is a solid-state welding process that uses precision explosions to bond two dissimilar metals while retaining the mechanical, electrical and corrosion properties. The process is commonly used to clad steel with a thin layer of corrosion-resistant alloy metal, such as stainless steel, brass, nickel, silver, titanium, or zirconium. Additionally, explosion welding can join a wider array of compatible and non-compatible metals with more than 260 metal combinations possible. The explosion weld is achieved in milliseconds; therefore, no bulk heating occurs, and the metals experience no dilution. By adhering to a strict set of manufacturing requirements, both the shear strength and tensile strength of the bond will exceed the strength of the weaker metal, ensuring the reliability of the bond. For over 50 years, explosion cladding has been used in the oil and gas and chemical processing industries and has provided significant economic benefit in reduced maintenance and lower capital costs over solid construction. The focus of this paper will be on the many benefits of the use of explosion clad in process equipment instead of more expensive solid alloy construction. The method of clad-plate production with explosion welding as well as the methods employed to ensure sound bonding of the metals. It will also include the origins of explosion cladding as well as recent technological developments. Traditionally explosion clad plate was formed into vessels, tube sheets and heads but recent advances include explosion welded piping. The final portion of the paper will give examples of the use of explosion-clad metals in geothermal energy recovery. The classes of materials used for geothermal brine will be discussed, including stainless steels, nickel alloys and titanium. These examples will include heat exchangers (tube sheets), high pressure and horizontal separators, standard pressure crystallizers, piping and well casings. It is important to educate engineers and designers on material options as they develop equipment for geothermal resources. Explosion cladding is a niche technology that can be successful in many situations, like geothermal energy recovery, where high temperature, high pressure and corrosive environments are typical. Applications for explosion clad metals include vessel and heat exchanger components as well as piping.

Keywords: clad metal, explosion welding, separator material, well casing material, piping material

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