Search results for: diselenide bond

Authors: Mukul R. Gupta, Rajkumar Gandhi, Rajitha Sachan, Naveen K. Khare

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The field of glycoscience has burgeoned in the last several decades, leading to the identification of many glycosides which could serve critical roles in a wide range of biological processes. This has prompted a resurgence in synthetic interest, with a particular focus on new approaches to construct the selective glycosidic bond. Despite the numerous elegant strategies and methods developed for the formation of glycosidic bonds, stereoselective construction of glycosides remains challenging. Here, we have recently developed the novel Hexafluoroisopropanol (HFIP) catalyzed stereoselective glycosylation methods by using KDN imidate glycosyl donor and a variety of alcohols in excellent yield. This method is broadly applicable to a wide range of substrates and with excellent selectivity of glycoside. Also, herein we are reporting the functionalization of the unbiased side of newly formed glycosides by dual-catalytic transition metal systems (Ru- or Fe-). We are using the innovative Reverse & Catalyst strategy, i.e., a reversible activation reaction by one catalyst with a functionalization reaction by another catalyst, together with enabling functionalization of substrates at their inherently unreactive sites. As well, we are targeting the diSia derivative synthesis by Wittig reaction. This synthetic method is applicable in mild conditions, functional group tolerance of the dual-catalytic systems and also highlights the potential of the multicatalytic approach to address challenging transformations to avoid multistep procedures in carbohydrate synthesis.

Keywords: KDN, stereoselective glycosylation, dual-catalytic functionalization, Wittig reaction

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Authors: Changde Zhang, Qiang Zhang, Shilong Zheng, Jiawang Liu, Shanchun Guo, Qiu Zhong, Guangdi Wang

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Fulvestrant was approved by FDA to treat breast cancer as a selective estrogen receptor downregulator (SERD) with intramuscular injection administration. ZB716, a fulvestarnt-3 boronic acid, is an SERD with comparable anticancer effect to fulvestrant, but could produce good pharmacokinetic properties under oral administration with mice or rat models. To understand why ZB716 produced much better oral bioavailability, it was proposed that the boronic acid blocked the phase II direct biotransformation with the hydroxyl group on the 3 position of the aromatic ring on fulvestrant. In this study, ZB716 or fulvestrant was incubated with human liver microsome and oxidation cofactor NADPH in vitro. Their metabolites after oxidation were profiled with the Q-Exactive, a high-resolution mass spectrometer. The result showed that ZB716 blocked the forming of hydroxyl groups on its benzene ring except for the oxidation of C-B bond forming fulvestrant in its metabolites, and the concentration of fulvestrant with one more hydroxyl group found in the metabolites from incubation with fulvestrant was about 34 fold high as that formed from incubation with ZB716. Compared to fulvestrant, ZB716 is expected to be much difficult to be further bio-transformed into more hydrophilic compounds, to be difficult excreted out of blood system, and to have longer residence time in blood, which can lead to higher oral bioavailability. This study provided evidence to explain the high bioavailability of ZB716 after oral administration from the perspective of its difficulty of oxidation, a phase I biotransformation, on positions on its aromatic ring.

Keywords: biotransformation, fulvestrant, metabolite profiling, ZB716

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Authors: Regina R. Gunawan, Indwiani Astuti, H. Raden Danarto

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Cancer is the leading cause of death worldwide. Cancer is caused by mutations that alter the function of normal human genes and give rise to cancer genes. MicroRNA (miRNA) is a small non-coding RNA that regulates the gen through complementary bond towards mRNA target and cause mRNA degradation. miRNA works by either promoting or suppressing cell proliferation. miRNA level expression in cancer may offer another value of miRNA as a biomarker in cancer diagnostic. miRNA-21 is believed to have a role in carcinogenesis by enhancing proliferation, anti-apoptosis, cell cycle progression and invasion of tumor cells. Hsa-miR-21-5p marker has been identified in Prostate Cancer (PCa) and Benign Prostatic Hyperplasia (BPH) patient’s urine. This research planned to explore the diagnostic performance of miR-21 to differentiate PCa and BPH patients. In this study, urine samples were collected from 20 PCa patients and 20 BPH patients. miR-21 relative expression against the reference gene was analyzed and compared between the two. miRNA expression was analyzed using the comparative quantification method to find the fold change. miR-21 validity in identifying PCa patients was performed by quantifying the sensitivity and specificity with the contingency table. miR-21 relative expression against miR-16 in PCa patient and in BPH patient has 12,98 differences in fold change. From a contingency table of Cq expression of miR-21 in identifying PCa patients from BPH patient, Cq miR-21 has 100% sensitivity and 75% specificity. miR-21 relative expression can be used in discriminating PCa from BPH by using a urine sample. Furthermore, the expression of miR-21 has higher sensitivity compared to PSA (Prostate specific antigen), therefore miR-21 has a high potential to be analyzed and developed more.

Keywords: benign prostate hyperplasia, biomarker, miRNA-21, prostate cancer

Procedia PDF Downloads 159

Authors: Haydar S. Al Shabbani, M. Marshall, R. Goodall

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Metal matrix composites (MMCs) have been explored for many applications for many decades. Recently, this includes investigations for thermal applications associated with electronics, such as in heat sinks. Here, to promote thermal conductivity, composites of a metal matrix with diamond particles are used. However, this class of composites has not yet been extensively examined for mechanical and tribological behavior, especially for applications that require extreme mechanical and tribological strength, such as the resistance to abrasive cutting. Therefore, this research seeks to develop a composite material with metal matrix and diamond particles which resist abrasive and cutting forces. The development progresses through a series of steps, exploring methods to process the material, understanding the mechanics of abrasive behavior and optimizing the composite structure to resist abrasive cutting. In processing, infiltration casting under gas pressure has been applied to molten aluminum to obtain a significant penetration of the metal into a preform of diamond particles. Different diamond particle sizes were used with different surface modifications (coated/uncoated), and to compare resulting composites with the same particle sizes. Al-1 wt.% Mg as a matrix alloy was utilised to investigate the possible effect of Mg on bonding phases during the infiltration process. The mechanical behavior and microstructure of the materials produced have been characterised. These tests showed that the surface modification of the diamond particles with a reactive material (Ti-coating) has an important role for enhancing the bonding between the aluminium matrix and diamond reinforcement as apparent under SEM observation. The effect of this improved bond is seen in the cutting resistance of the material.

Keywords: aluminium, composites, diamond, Ti-coated, tribology

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Authors: Evgeny E. Tereshatov, C. M. Folden

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Ionic liquids and deep eutectic mixtures represent so-called non-conventional solvents. The former, composed of discrete ions, is a salt with a melting temperature below 100°С. The latter, consisting of hydrogen bond donors and acceptors, is a mixture of at least two compounds, resulting in a melting temperature depression in comparison with that of the individual moiety. These systems also can be water-immiscible, which makes them applicable for metal extraction. This work will cover interactions of In, Tl, Ir, and Rh in hydrochloric acid media with eutectic mixtures and Er, Ir, and At in a gas phase with chemically modified α-detectors. The purpose is to study chemical systems based on non-conventional solvents in terms of their interaction with metals. Once promising systems are found, the next step is to modify the surface of α-detectors used in the online element production at cyclotrons to get the detector chemical selectivity. Initially, the metal interactions are studied by means of the liquid-liquid extraction technique. Then appropriate molecules are chemisorbed on the surrogate surface first to understand the coating quality. Finally, a detector is covered with the same molecule, and the metal sorption on such detectors is studied in the online regime. It was found that chemical treatment of the surface can result in 99% coverage with a monolayer formation. This surface is chemically active and can adsorb metals from hydrochloric acid solutions. Similarly, a detector surface was modified and tested during cyclotron-based experiments. Thus, a procedure of detectors functionalization has been developed, and this opens an interesting opportunity of studying chemisorption of elements which do not have stable isotopes.

Keywords: mechanism, radioisotopes, solvent extraction, gas phase sorption

Procedia PDF Downloads 102

Authors: S. Arabnejad, D. W. C. Cheong, H. Chaobin, V. P. W. Shim

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Debonding is the one of the fundamental damage mechanisms in particle field composites. This phenomenon gains more importance in nano composites because of the extensive interfacial region present in these materials. Understanding the debonding mechanism accurately, can help in understanding and predicting the response of nano composites as the interface deteriorates. The small length scale of the phenomenon makes the experimental characterization complicated and the results of it, far from real physical behavior. In this study the damage process in nylon-6/silica interface is examined through Molecular Dynamics (MD) modeling and simulations. The silica has been modeled with three forms of surfaces – without any surface treatment, with the surface treatment of 3-aminopropyltriethoxysilane (APTES) and with Hexamethyldisilazane (HMDZ) surface treatment. The APTES surface modification used to create functional groups on the silica surface, reacts and form covalent bonds with nylon 6 chains while the HMDZ surface treatment only interacts with both particle and polymer by non-bond interaction. The MD model in this study uses a PCFF force field. The atomic model is generated in a periodic box with a layer of vacuum on top of the polymer layer. This layer of vacuum is large enough that assures us from not having any interaction between particle and substrate after debonding. Results show that each of these three models show a different traction separation behavior. However, all of them show an almost bilinear traction separation behavior. The study also reveals a strong correlation between the length of APTES surface treatment and the cohesive strength of the interface.

Keywords: debonding, surface treatment, cohesive response, separation behaviour

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Authors: Banu Hatice Gürcüm, Pınar Arslan, Mahmut Yalçın

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From the oldest production methods with yarns used to weave, knit, braid and knot to the newest production methods with fibres used to stitch, bond or structures of innovative technologies, laminates, nanoparticles, composites or 3D printing systems, textile industry advanced through materials, processes and context mostly within the last five decades. The creative momentum of fabric like 3D printed structures have come to the point of transforming as for the newest form of textile applications. Moreover, pioneering studies on the applications of 3D Printing Technology and Additive Manufacturing have been focusing on fashion and apparel sector from the last two decades beginning with fashion designers. After the advent of chain-mail like structures and flexible micro or meso structures created by SLS rapid manufacturing a more textile-like behavior is achieved. Thus, the primary aim of this paper is to discuss the most important properties of traditional fabrics that are to be expected of future fabrics. For this reason, this study deals primarily with the physical properties like softness, hand, flexibility, drapability and wearability of 3D Printed structures necessary to identify the possible ways in which it can be used instead of contemporary textile structures, namely knitted and woven fabrics. The aim of this study is to compare the physical properties of 3D printed fabrics regarding different rapid manufacturing methods (FDM and SLS). The implemented method was Material Driven Design (MDD), which comprise the use of innovative materials according to the production techniques such as 3D printing system. As a result, advanced textile processes and materials enable to the creation of new types of fabric structures and rapid solutions in the field of textiles and 3D fabrics on the other hand, are to be used in this regard.

Keywords: 3D printing technology, FDM, SLS, textile structure

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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: D. G. Rejon-Parra, B. Escobar-Morales, Romeli Barbosa, J. C. Cruz

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In the southeast of Yucatan Peninsula, sedimentary limestone has different degrees of compaction. Due to its recent geological formation (Quaternary) and weathering effects causing an affordable aggregate for local manufacturers of concrete. It is characterized as lightweight aggregates (average density of 2,50), susceptible to abrasion and varying porosities (water content exceeding 7,50 % of its mass, in saturated condition). In this study, local aggregates with two moisture conditions (saturated and dry), have been examined in order to compare them for optimizing the performance of concrete. It is possible that these aggregates favour a phenomenon of mass transport (self-curing by porous aggregate); influencing the water reactions to form crystalline and gel hydration products. Based on the ACI methodology, a concrete mixture of 250 kg/cm2 was designed, with portland blended cement 30R. The bond between the mortar and the coarse aggregate was characterized as physicochemical based on trials which were carefully observed during time span of 28 days. The BET technique was used to analyse the micro porosity and surface areas of contact of the different crystalline phases of the limestone. Its chemical composition and crystal structures were verified with scanning electron microscopy SEM-EDS. On the third day, the samples with saturated aggregate reached 237 kg/cm2 of resistence, nearly the design strength; while samples with dry aggregate, exceeded the design strength, with a capacity of 308 kg/cm2. Aggregates in dry conditions demand a high quantity of water in the initial mixture, causing high resistance at the early stages. In saturated conditions, the development of resistance is progressive but constant.

Keywords: concrete, internal curing, limestone aggregate, porosity

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Authors: Giorgio Visentin, Alexei A. Buchachenko

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Recent proposals to use Yb dimer as an optical clock and as a sensor for non-Newtonian gravity imply the knowledge of its interaction potential. Here, the ground-state Born-Oppenheimer Yb₂ potential energy curve is represented by a semi-analytical function, consisting of short- and long-range contributions. For the former, the systematic ab initio all-electron exact 2-component scalar-relativistic CCSD(T) calculations are carried out. Special care is taken to saturate diffuse basis set component with the atom- and bond-centered primitives and reach the complete basis set limit through n = D, T, Q sequence of the correlation-consistent polarized n-zeta basis sets. Similar approaches are used to the long-range dipole and quadrupole dispersion terms by implementing the CCSD(3) polarization propagator method for dynamic polarizabilities. Dispersion coefficients are then computed through Casimir-Polder integration. The semiclassical constraint on the number of the bound vibrational levels known for the ¹⁷⁴Yb isotope is used to scale the potential function. The scaling, based on the most accurate ab initio results, bounds the interaction energy of two Yb atoms within the narrow 734 ± 4 cm⁻¹ range, in reasonable agreement with the previous ab initio-based estimations. The resulting potentials can be used as the reference for more sophisticated models that go beyond the Born-Oppenheimer approximation and provide the means of their uncertainty estimations. The work is supported by Russian Science Foundation grant # 17-13-01466.

Keywords: ab initio coupled cluster methods, interaction potential, semi-analytical function, ytterbium dimer

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Authors: Palash Kumar Mollick, Leire Olazar, Laura Santamaria, Pablo Comendador, Manomita Mollick, Gartzen Lopez, Martin Olazar

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The entire world is skeptical towards a silver line technology of converting plastic waste into valuable synthetic gas. At this junction, besides an adequately studied conventional catalytic process for steam reforming, a non-thermal plasma is being introduced. Organic volatiles are produced in the first step, pyrolysing the plastic materials. Resultant lightweight olefins and carbon monoxide are the major components that undergo a steam reforming process to achieve syngas. A non-thermal plasma consists of ionized gases and free electrons with an electronic temperature as high as 10³ K. Organic volatiles are, in general, endorganics inactive and thus demand huge bond-breaking energy. Conventional catalyst is incapable of providing the required activation energy, leading to poor thermodynamic equilibrium, whereas a non-thermal plasma can actively collide with reactants to produce a rich mix of reactive species, including vibrationally or electronically excited molecules, radicals, atoms, and ions. In addition, non-thermal plasma provides nonequilibrium conditions leading to electric discharge only in certain degrees of freedom without affecting the intrinsic chemical conditions of the participating reactants and products. In this work, we report thermodynamic and kinetic aspects of the conversion of organic volatiles into syngas using a non-thermal plasma. Detailed characteristics of plasma and its effect on the overall yield of the process will be presented.

Keywords: non thermal plasma, plasma catalysis, steam reforming, syngas, plastic waste, green energy

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Authors: Medagedara Kaushalya Sewwandi Supun Gunarathne

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This research explores the underlying motivations and consequences of individuals changing their sexual orientation as a response to sexual violence. The primary objective of the study is to unravel the psychological, emotional, and social factors that drive individuals, akin to Celie in Alice Walker’s ‘The Color Purple’, to contemplate and undergo changes in their sexual orientation following the trauma of sexual violence. Through an analytical and qualitative approach, the study employs in-depth textual and thematic analyses to scrutinize the complex interplay between sexual orientation and violence within the selected text. Through a close examination of Celie’s journey and experiences, the study reveals that her decision to switch sexual orientation arises from a desire for a more favorable and benevolent relationship driven by the absence of safety and refuge in her previous relationships. By establishing this bond between sexual orientation and violence, the research underscores how sexual violence can lead individuals to opt for a change in their sexual orientation. The findings highlight Celie’s transformation as a means to seek solace and security, thus concluding that sexual violence can prompt individuals to alter their sexual orientation. The ensuing discussion explores the implications of these findings, encompassing psychological, emotional, and social consequences, as well as the societal and cultural factors influencing the perception of sexual orientation. Additionally, it sheds light on the challenges and stigma faced by those who undergo such transformations. By comprehending the complex relationship between sexual violence and the decision to change sexual orientation, as exemplified by Celie in ‘The Color Purple’, a deeper understanding of the experiences of survivors who seek a safe haven through altering their sexual orientation can be attained.

Keywords: sexual violence, sexual orientation, refuge, transition

Procedia PDF Downloads 79

Authors: Rehan Waheed, Hasan Aftab Saeed, Wasim Tarar, Khalid Mahmood, Sajid Ullah Butt

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Electromagnetic Interference (EMI) shielded doors made from brass extruded channels need to be welded with shielded enclosures to attain optimum shielding performance. Control of welding induced distortion is a problem in welding dissimilar metals like steel and brass. In this research, soldering of the steel-brass joint has been proposed to avoid weld distortion. The material used for brass channel is UNS C36000. The thickness of brass is defined by the manufacturing process, i.e. extrusion. The thickness of shielded enclosure material (ASTM A36) can be varied to produce joint between the dissimilar metals. Steel sections of different gauges are soldered using (91% tin, 9% zinc) solder to the brass, and strength of joint is measured by standard test procedures. It is observed that thin steel sheets produce a stronger bond with brass. The steel sections further require to be welded with shielded enclosure steel sheets through TIG welding process. Stresses and deformation in the vicinity of soldered portion is calculated through FE simulation. Crack formation in soldered area is also studied through experimental work. It has been found that in thin sheets deformation produced due to applied force is localized and has no effect on soldered joint area whereas in thick sheets profound cracks have been observed in soldered joint. The shielding effectiveness of EMI shielded door is compromised due to these cracks. The shielding effectiveness of the specimens is tested and results are compared.

Keywords: dissimilar metal, EMI shielding, joint strength, soldering

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Authors: N. Rajendra Prasad

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Resveratrol (RSV), a grape phytochemical, has drawn greater attention because of its beneficial ef-fects against cancer. However, RSV has some draw-backs such as unstabilization, poor water solubility and short biological half time, which limit the utili-zation of RSV in medicine, food and pharmaceutical industries. In this study, we have encapsulated RSV in gelatin nanoparticles (GNPs) and studied its anti-cancer efficacy in NCI-H460 lung cancer cells. SEM and DLS studies have revealed that the prepared RSV-GNPs possess spherical shape with a mean diameter of 294 nm. The successful encapsulation of RSV in GNPs has been achieved by the cross-linker glutaraldehyde probably through Schiff base reaction and hydrogen bond interaction. Spectrophotometric analysis revealed that the max-imum of 93.6% of RSV has been entrapped in GNPs. In vitro drug release kinetics indicated that there was an initial burst release followed by a slow and sustained release of RSV from GNPs. The prepared RSV-GNPs exhibited very rapid and more efficient cellular uptake than free RSV. Further, RSV-GNPs treatment showed greater antiproliferative efficacy than free RSV treatment in NCI-H460 cells. It has been found that greater ROS generation, DNA damage and apoptotic incidence in RSV-GNPs treated cells than free RSV treatment. Erythrocyte aggregation assay showed that the prepared RSV-GNPs formulation elicit no toxic response. HPLC analysis revealed that RSV-GNPs was more bioavailable and had a longer half-life than free RSV. Hence, GNPs carrier system might be a promising mode for controlled delivery and for improved therapeutic index of poorly water soluble RSV.

Keywords: resveratrol, coacervation, anticancer gelatin nanoparticles, lung cancer, controlled release

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Authors: Indu Chauhan, Bhupendra S. Butola, Paritosh Mohanty

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It is very well known that properties of material changes as their size approach to nanoscale level due to the high surface area to volume ratio. However, in last few decades, a tenet ‘structure dictates function’ is quickly being adopted by researchers working with nanomaterials. The design and exploitation of nanoparticles with tailored shape and size has become one of the primary goals of materials science researchers to expose the properties of nanostructures. To date, various methods, including soft/hard template/surfactant assisted route hydrothermal reaction, seed mediated growth method, capping molecule-assisted synthesis, polyol process, etc. have been adopted to synthesize the nanostructures with controlled size and shape and monodispersity. However controlling the shape and size of nanoparticles is an ultimate challenge of modern material research. In particular, many efforts have been devoted to rational and skillful control of hierarchical and complex nanostructures. Thus in our research work, role of cellulose in manipulating the nanostructures has been discussed. Nanoparticles of α-Fe₂O₃ (diameter ca. 15 to 130 nm) were immobilized on the cellulose fiber surface by a single step in situ hydrothermal method. However, nanoflakes of α-FeOOH having thickness ca. ~25 nm and length ca. ~250 nm were obtained by the same method in absence of cellulose fibers. A possible nucleation and growth mechanism of the formation of nanostructures on cellulose fibers have been proposed. The covalent bond formation between the cellulose fibers and nanostructures has been discussed with supporting evidence from the spectroscopic and other analytical studies such as Fourier transform infrared spectroscopy and X-ray photoelectron spectroscopy. The role of cellulose in manipulating the nanostructures has been discussed.

Keywords: cellulose fibers, α-Fe₂O₃, α-FeOOH, hydrothermal, nanoflakes, nanoparticles

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Authors: Wen-Jay Lee, Kuo-Ning Chiang

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The graphene binding with silicon substrate has apparently Schottky barriers property, which can be used in the application of solar cell and light source. Because graphene has only one atom layer, the atomistic structure of graphene binding with the silicon surface plays an important role to affect the properties of graphene. In this work, temperature effect on the morphology of graphene sheet attached on different crystal planes of silicon substrates are investigated by Molecular dynamics (MD) (LAMMPS, developed by Sandia National Laboratories). The results show that the covered graphene sheet would cause the structural deformation of the surface Si atoms of stubtrate. To achieve a stable state in the binding process, the surface Si atoms would adjust their position and fit the honeycomb structure of graphene after the graphene attaches to the Si surface. The height contour of graphene on different plane of silicon surfaces presents different pattern, leading the local residual stress at the interface. Due to the high density of dangling bond on the Si (111)7x7 surface, the surface of Si(111)7x7 is not matching with the graphene so well in contrast with Si(100)2x1and Si(111)2x1. Si(111)7x7 is found that only partial silicon adatoms are rearranged on surface after the attachment when the temperature is lower than 200K, As the temperature gradually increases, the deformation of surface structure becomes significant, as well as the residue stress. With increasing temperature till the 815K, the graphene sheet begins to destroy and mixes with the silicon atoms. For the Si(100)2x1 and Si(111)2x1, the silicon surface structure keep its structural arrangement with a higher temperature. With increasing temperature, the residual stress gradually decrease till a critical temperatures. When the temperature is higher than the critical temperature, the residual stress gradually increases and the structural deformation is found on the surface of the Si substrates.

Keywords: molecular dynamics, graphene, silicon, Schottky barriers, interface

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Authors: Said Belaaouad

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This study aimed to explore the quantitative structure-activity relationship (QSAR) of 1,2,4-Triazine-3(2H)-one derivative as a potential anticancer agent against breast cancer. The electronic descriptors were obtained using the Density Functional Theory (DFT) method, and a multiple linear regression techniques was employed to construct the QSAR model. The model exhibited favorable statistical parameters, including R2=0.849, R2adj=0.656, MSE=0.056, R2test=0.710, and Q2cv=0.542, indicating its reliability. Among the descriptors analyzed, absolute electronegativity (χ), total energy (TE), number of hydrogen bond donors (NHD), water solubility (LogS), and shape coefficient (I) were identified as influential factors. Furthermore, leveraging the validated QSAR model, new derivatives of 1,2,4-Triazine-3(2H)-one were designed, and their activity and pharmacokinetic properties were estimated. Subsequently, molecular docking (MD) and molecular dynamics (MD) simulations were employed to assess the binding affinity of the designed molecules. The Tubulin colchicine binding site, which plays a crucial role in cancer treatment, was chosen as the target protein. Through the simulation trajectory spanning 100 ns, the binding affinity was calculated using the MMPBSA script. As a result, fourteen novel Tubulin-colchicine inhibitors with promising pharmacokinetic characteristics were identified. Overall, this study provides valuable insights into the QSAR of 1,2,4-Triazine-3(2H)-one derivative as potential anticancer agent, along with the design of new compounds and their assessment through molecular docking and dynamics simulations targeting the Tubulin-colchicine binding site.

Keywords: QSAR, molecular docking, ADMET, 1, 2, 4-triazin-3(2H)-ones, breast cancer, anticancer, molecular dynamic simulations, MMPBSA calculation

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Authors: Asal Pournaghshband, Mohammed A. Zaki

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This paper presents a detailed numerical investigation into the structural performance of splay anchor configurations for strengthening concrete beams with Carbon Fiber Reinforced Polymer (CFRP) sheets. CFRP is widely used in retrofitting concrete structures to improve flexural strength and extend service life. However, premature debonding limits the tensile capacity of CFRP sheets, reducing the effectiveness of these applications. This study addresses this limitation by exploring the potential of splay anchors as an emerging anchorage technique that mitigates debonding issues through improved load transfer mechanisms. Building on existing experimental studies, the research uses ABAQUS software to validate different splay anchor configurations and simulate real-world performance. The parametric study examines key anchor parameters, including diameter, spacing, and embedment depth, to evaluate their effects on bond strength, load distribution, and the flexural capacity of strengthened beams. Systematic analysis of these parameters allows for identifying configurations that enhance debonding resistance and increase the load-carrying capacity of CFRP-strengthened beams. Improved debonding resistance contributes to greater structural durability, reduced maintenance costs, and extended service life for retrofitted structures, particularly relevant for aging infrastructure like bridges and buildings. This approach not only advances sustainable retrofitting practices but also provides practical solutions tailored to infrastructure demands.

Keywords: CFRP strengthening, splay anchors, concrete beams, structural retrofitting, numerical analysis

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Authors: Ling Xu, Giuseppe Loprencipe, Antonio D'Andrea

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Asphalt pavement with recycled and sustainable materials has become the most commonly adopted strategy for road construction, including reclaimed asphalt pavement (RAP) and crumb rubber (CR) from waste tires. However, the adhesion and cohesion characteristics of rubberized reclaimed asphalt pavement were still ambiguous, resulting in deteriorated adhesion behavior and life performance. This research investigated the effect of bonding characteristics on rutting resistance and moisture susceptibility of rubberized reclaimed asphalt pavement in terms of two RAP sources with different oxidation levels and two tire rubber with different particle sizes. Firstly, the binder bond strength (BBS) test and bonding failure distinguishment were conducted to analyze the surface behaviors of binder-aggregate interaction. Then, the compatibility and penetration grade of rubberized RAP binder were evaluated by rotational viscosity test and penetration test, respectively. Hamburg wheel track (HWT) test with high-temperature viscoelastic deformation analysis was adopted, which illustrated the rutting resistance. Additionally, a water boiling test was employed to evaluate the moisture susceptibility of the mixture and the texture features were characterized with the statistical parameters of image colors. Finally, the colloid structure model of rubberized RAP binder with surface interaction was proposed, and statistical analysis was established to release the correlation among various indexes. This study concluded that the gel-phase colloid structure and molecular diffusion of the free light fraction would affect the surface interpretation with aggregate, determining the bonding characteristic of rubberized RAP asphalt.

Keywords: bonding characteristics, reclaimed asphalt pavement, rubberized asphalt, sustainable material

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Authors: T. S. Serniabat, M. N. N. Khan, M. F. M. Zain

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As climate change and environmental pressures are now well established as major international issues, to which governments, businesses and consumers have to respond through more environmentally friendly and aware practices, products and policies; the need to develop alternative sustainable construction materials, reduce greenhouse gas emissions, save energy, look to renewable energy sources and recycled materials, and reduce waste are just some of the pressures impacting significantly on the construction industry. The utilization of waste materials (slag, fly ash, glass beads, plastic and so on) in concrete manufacturing is significant due to engineering, financial, environmental and ecological importance. Thus, utilization of waste materials in concrete production is very much helpful to reach the goal of the sustainable construction. Therefore, this study intends to use glass beads in concrete production. The paper reports on the performance of 9 different concrete mixes containing different ratios of glass crushed to 5 mm - 20 mm maximum size and glass marble of 20 mm size as coarse aggregate .Ordinary Portland cement type 1 and fine sand less than 0.5 mm were used to produce standard concrete cylinders. Compressive strength tests were carried out on concrete specimens at various ages. Test results indicated that the mix having the balanced ratio of glass beads and round marbles possess maximum compressive strength which is 3888.68 psi, as glass beads perform better in bond formation but have lower strength, on the other hand marbles are strong in themselves but not good in bonding. These mixes were prepared following a specific W/C and aggregate ratio; more strength can be expected to achieve from different W/C, aggregate ratios, adding admixtures like strength increasing agents, ASR inhibitor agents etc.

Keywords: waste glass, recycling, environmentally friendly, glass aggregate, strength development

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Authors: Jahangir Ahmad Rather, Emad A. Khudaish, Ahsanulhaq Qurashi, Palanisamy Kannan

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Chemical modification and assembling of fullerenes are fundamentally important for the application of fullerenes as functional molecules and in molecular devices and organic electronic devices. We have synthesized fullerene nanorods C60NRs conjugate via liquid-liquid interface and the synthesized C60NRs was characterized by FTIR spectroscopy, field emission electron microscopy (FESEM) and X-ray diffraction techniques. The C60NRs were immobilized on glassy carbon electrode via surface bound diazonium salts as an impact strategy. This method involves electrografting of p–nitrophenyl to give GCE–Ph–NO2 and then the terminal nitro-group was chemically reduced to GCE–Ph–NH2 in a presence of sodium borohydride/gold–polyaniline nanocomposite (NaBH4/Au–PANI). The Au–PANI composite was synthesized and characterized by FTIR, UV-vis, SEM and EDX techniques. The C60NRs were immobilized on GCE–Ph–NH2 via amination reaction which involves N-H addition across a π-bond on [60] fullerene. The immobilized C60NRs/GCE was subjected to electrochemical reduction in 1.0 M KOH to yield ERC60NRs/GCE sensor. The developed sensor shows high electrocatalytic activity for the detection of ethylparaben (EP) over a concentration range from 0.01 to 0.52 µM with a detection limit (LOD) 3.8 nM. The amount of EP present in the nourishing repair cream (OlAY®) was determined by standard addition method at the developed ERC60NRs/GCE sensor. The total concentration of EP was found to be 0.011 µM (0.1%) and is within the permissible limit of 0.19 % EP in cosmetics according to the European scientific committee (SCCS) on consumer safety on 22 March 2011 (SCCS/1348/11).

Keywords: diazonium salt reduction, ethylparaben (EP), endocrine disruptor, fullerene nanorods (C60NRs), gold–polyaniline nanocomposite (Au–PANI)

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Authors: Makbule Oktay

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Home is a significant entity in people’s lives. It is a place that provides shelter to people and a place to which one feels a sense of attachment and belonging. It is an entity that people develop feelings and meaning to it. People – place bond, or in other words place attachment, and home perception might alter as a consequence of lifetime experiences. Thus, forced displacement appears as a dramatic experience for people who lose their homes, belongings and communities. It impacts people who involuntarily leave their homes and belongings behind, experience physical, social, cultural and economic disruption and are forced to settle in an unfamiliar environment. Place attachment and home perception of internally displaced people who involuntarily leave their homes might be different from those who haven’t experience forced displacement. Although place attachment, meaning of home and forced displacement are the subjects that have been broadly studied, there is a lack of studies which question the relation between the three subjects in general and on Turkish Cypriot case in particular. Considering this, it is the aim of this paper to investigate the impact of forced displacement to internally displaced people’s attachment to a particular place and home perception. To do so, the study focuses on internally displaced Turkish Cypriots who have been internally displaced as a result of conflict. Interview and questionnaire as two of the commonly used techniques in the place attachment and home perception studies have been used in this study too. The results of the study indicate that internal displacement has an apparent impact on place attachment of forcibly displaced people. As a consequence of longstanding displacement, forcibly displaced people developed multiple attachments. Compared to people who have not experienced displacement, forcibly displaced people have low attachments. Forced displacement does not strongly impact the home perception in terms of meaning of home in longstanding displacement situations even though displacement-related meanings of home exist.

Keywords: forcibly displaced people, home perception, internal displacement, place attachment, Turkish Cypriots

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Authors: Alok Shiomurti Tripathi, Ajay Kumar Timiri, Papiya Mitra Mazumder, Anil Chandewar

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The present study evaluates the possible drug interaction between glimepiride (GLIM) and sildenafil citrate (SIL) in streptozotocin (STZ) induced in diabetic nephropathic (DN) animals and also postulates the possible mechanism of interaction by molecular modeling studies. Diabetic nephropathy was induced by single dose of STZ (60 mg/kg, ip) and confirms it by assessing the blood and urine biochemical parameters on 28th day of its induction. Selected DN animals were used for the drug interaction between GLIM (0.5mg/kg, p.o.) and SIL (2.5 mg/kg, p.o.) after 29th and 70th day of protocol. Drug interaction were assessed by evaluating the plasma drug concentration using HPLC-UV and also determine the change in the biochemical parameter in blood and urine. Mechanism of the interaction was postulated by molecular modeling study using Maestro module of Schrodinger software. DN was confirmed as there was significant alteration in the blood and urine biochemical parameter in STZ treated groups. The concentration of SIL increased significantly (p<0.001) in rat plasma when co administered with GLIM after 70th day of protocol. Molecular modelling study revealed few important interactions with rat serum albumin and CYP2C9.GLIM has strong hydrophobic interaction with binding site residues of rat serum albumin compared to SIL. Whereas, for CYP2C9, GLIM has strong hydrogen bond with polar contacts and hydrophobic interactions than SIL. Present study concludes that bioavailability of SIL increases when co-administered chronically with GLIM in the management of DN animals and mechanism has been supported by molecular modeling studies.

Keywords: diabetic nephropathy, glimepiride, sildenafil citrate, pharmacokinetics, homology modeling, schrodinger

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Authors: P. Leo, E. Cerri, L. Fratini, G. Buffa

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The Friction Stir Welding process uses an inert rotating mandrel and a force on the mandrel normal to the plane of the sheets to generate the frictional heat. The heat and the stirring action of the mandrel create a bond between the two sheets without melting the base metal. As matter of fact, the use of a solid state welding process limits the insurgence of defects, due to the presence of gas in melting bath, and avoids the negative effects of materials metallurgical transformation strictly connected with the change of phase. The industrial importance of Ti-6Al-4V alloy is well known. It provides an exceptional good balance of strength, ductility, fatigue and fracture properties together with good corrosion resistance and good metallurgical stability. In this paper, the authors analyze the microstructure of friction stir welded joints of Ti-6Al-4V processed at the same travel speed (35 mm/min) but at different rotation speeds (300-500 rpm). The microstructure of base material (BM), as result from both optical microscope and scanning electron microscope analysis is not homogenous. It is characterized by distorted α/β lamellar microstructure together with smashed zone of fragmented β layer and β retained grain boundary phase. The BM has been welded in the-as received state, without any previous heat treatment. Even the microstructure of the transverse and longitudinal sections of joints is not homogeneous. Close to the top of weld cross sections a much finer microstructure than the initial condition has been observed, while in the center of the joints the microstructure is less refined. Along longitudinal sections, the microstructure is characterized by equiaxed grains and lamellae. Both the length and area fraction of lamellas increases with distance from longitudinal axis. The hardness of joints is higher than that of BM. As the process temperature increases the average microhardness slightly decreases.

Keywords: friction stir welding, microhardness, microstructure, Ti-6Al-4V

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Authors: D. Sarkar, M. Pal, A. K. Sarkar

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Asphaltic concrete for pavement construction in India are produced by using crushed stone, gravels etc. as aggregate. In north-Eastern region of India, there is a scarcity o f stone aggregate. Therefore the road engineers are always in search of an optional material as aggregate which can replace the regularly used material. The purpose of this work was to evaluate the utilization of substandard or marginal aggregates in flexible pavement construction. The investigation was undertaken to evaluate the effects of using lower quality aggregates such as over burnt brick aggregate on the preparation of asphalt concrete for flexible pavements. The scope of this work included a review of available literature and existing data, a laboratory evaluation organized to determine the effects of marginal aggregates and potential techniques to upgrade these substandard materials, and a laboratory evaluation of these upgraded marginal aggregate asphalt mixtures. Over burnt brick aggregates are water susceptible and can leads to moisture damage. Moisture damage is the progressive loss of functionality of the material owing to loss of the adhesion bond between the asphalt binder and the aggregate surface. Hence, zycosoil as an anti striping additive were evaluated in this study. This study summarizes the results of the laboratory evaluation carried out to investigate the properties of asphalt concrete prepared with zycosoil modified over burnt brick aggregate. Marshall specimen were prepared with stone aggregate, zycosoil modified stone aggregate, over burnt brick aggregate and zycosoil modified over burnt brick aggregate. Results show that addition of zycosoil with stone aggregate increased stability by 6% and addition of zycosoil with over burnt brick aggregate increased stability by 30%.

Keywords: asphalt concrete, over burnt brick aggregate, marshall stability, zycosoil

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Authors: Mthokozisi Simelane

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Background: Malaria remains a life-threatening disease in tropical regions despite the advances in the treatment of this disease, it still remains a significant burden as some parasites have become resistant to the currently available drugs. This has created a necessity for the development of alternative, more efficient antimalarial drugs. Warburgia salutaris is a traditional medicinal plant used in malaria treatment by Zulu traditional healers. Materials and methods: The W. salutaris stem-bark was extracted with dichloromethane and the compound was isolated through column chromatography. The compound was identified and characterized by spectroscopic analysis (1H NMR, 13C NMR, IR and MS) and the structure was also confirmed by x-ray crystallography. The anti-plasmodial activity (in vitro) was studied on NF54 Plasmodium falciparum strain (CQS). Cytotoxicity was measured using the MTT assay on HEK239 and HEPG2 cell lines. Docking of Mukaadial acetate was conducted in AutoDock Vina. Structural modifications were conducted in UCSF Chimera and molecular interactions examined in LigPlot. Results: The compound, Mukaadial Acetate showed appreciable inhibition (IC50 0.44±0.10 µg/ml) of the parasite growth and cytotoxicity activity of 0.124±0.109 and 0.199±0.083 (µg/ml) on HEK293 and HEPG2 cells respectively. Molecular docking revealed that Mukaadial Acetate binds to the purine, pyrophosphate and ribose binding sites of the PfHGXPRT with an optimum binding conformation and forms hydrogen bond, steric and hydrophobic interactions with the residues inhabiting the respective binding sites. Conclusion: It is apparent that W. salutaris contains components (including Mukaadial Acetate) that exhibit antimalarial activity. This study scientifically validates the use of this plant in folk medicine.

Keywords: plasmodium falciparum, molecular docking, antimalarial activity, PfHGXPRT, Warburgia salutaris, mukaadial acetate

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Authors: C. F. Jones Couto

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The implementation of quality Physical Education (PE) inspires and instils lasting healthy behavioural patterns, hence have the potential as an educational tool to teach values in today’s society. The goal of PE should be to contribute to the acceptance of the infinite qualities of South Africa’s (RSA) diversity and to claim RSA’s diversity as a source of strength that forms a universal bond of a common set of values. There is a global change in the interaction of children with their environment; their lives are shaped by forces that do not necessarily assist them in learning and applying values. In most countries today, the responsibility for developing values is assigned to schools in formal teaching settings. Values-based education offers an investment in individual and societal improvement through attendance to a values framework. The aim of this qualitative research is to develop a PE programme aligned with the current South African curriculum, enriched with values of Olympism and Ubuntuism, and to present PE teacher training workshops (TTW). Participatory action research will be used as the basis of how data will be collected, analysed, and presented on an ongoing, cyclical basis. PE teachers from different schools in the Tshwane District of RSA will participate as they can best inform the research questions and enhance the understanding of the phenomenon under study. The outcomes of using PE as a tool to teach values can propose recommendations to the Department of Basic Education of RSA to improve and implement a quality PE curriculum that is applicable to practice and that will optimize the chances of meeting the South African National Curriculum Statement standards. A PE programme with the aim of holistic development, based on the values of Olympism and Ubuntuism, can strive to ensure that the values set out in RSA’s constitution are part of PE organization, planning, and teaching at each South African school.

Keywords: olympism, physical education, teacher training, ubuntuism, values-based education

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Authors: Si-Geun Choi, Hoon-Jae Park, Jung-Woo Cho, Jin-Ho Lim, Jin-Young Park, Joo-Young Oh, Jae-Il Jeong Seock-Sam Kim, Young Tae Cho, Chan Gyu Kim, Jong-Hyoung Kim

Abstract:

The tilting pad bearing is a kind of the fluid film bearing and it can contribute to the high speed and the high load performance compared to other bearings including the rolling element bearing. Furthermore, the tilting bearing has many advantages such as high stability at high-speed performance, long life, high damping, high impact resistance and low noise. Therefore, it mostly used in mid to large size turbomachines, despite the high price disadvantage. Recently, manufacture and process employing laser techniques advancing at a fast-growing rate in mechanical industry, the dissimilar metal weld process employing laser techniques is actively studied. Moreover, also, Industry fields try to apply for welding the white metal and the back metal using laser cladding method for high durability. Furthermore, it has followed that laser cladding method has a lot better bond strength, toughness, anti-abrasion and environment-friendly than centrifugal casting method through preceding research. Therefore, the laser cladding method has a lot better quality, cost reduction, eco-friendliness and permanence of technology than the centrifugal casting method or the gravity casting method. In this study, we compare the mechanical properties of different bearing materials by evaluating the behavior of laser cladding layer with various materials (i.e. SS400, SCM440, S20C) under the same parameters. Furthermore, we analyze the porosity of various tilting pad bearing materials which white metal treated on samples. SEM, EDS analysis and hardness tests of three materials are shown to understand the mechanical properties and tribological behavior. W/D ratio, surface roughness results with various materials are performed in this study.

Keywords: laser cladding, tilting pad bearing, white metal, mechanical properties

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Authors: Athulya Jayakumar, M. Manjula

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Though there has been a shift in the understanding of homosexuality from being a sin, crime or pathology in the medical and legal perspectives, the acceptance of homosexuality still remains very scanty in the Indian subcontinent. The present case study is a 24-year-old female who has completed a diploma in polytechnic engineering and residing in the state of Kerala. She initially presented with her husband with complaints of lack of sexual desire and non-cooperation from the index client. After an initial few sessions, the client revealed, in an individual session, about her homosexual orientation which was unknown to her family. She has had multiple short-term relations with females and never had any heterosexual orientation/interest. During her adolescence, she was wondering if she could change herself into a male. However, currently, she accepts her gender. She never wanted a heterosexual marriage; but, had to succumb to the pressure of mother, as a result of a series of unexpected incidents at home and had to agree for the marriage, also with a hope that she may change herself into a bi-sexual. The client was able to bond with the husband emotionally but the multiple attempts at sexual intercourse, at the insistence of the husband, had always been non-pleasurable and induced a sense of disgust. Currently, for several months, there has not been any sexual activity. Also, she actively avoids any chance to have a warm communication with him so that she can avoid chances of him approaching her in a sexual manner. The case study is an attempt to highlight the culture and the struggles of a homosexual individual who comes to therapy for wanting to be a ‘normal wife’ despite having knowledge of legal rights and scenario. There is a scarcity of Indian literature that has systematically investigated issues related to homosexuality. Data on prevalence, emotional problems faced and clinical services available are sparse though it is crucial for increasing understanding of sexual behaviour, orientation and difficulties faced in India.

Keywords: case study, culture, cognitive behavior therapy, female homosexuality

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Authors: Belal Almassri, Amjad Kreit, Firas Al Mahmoud, Raoul François

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Corrosion of steel in reinforced concrete leads to several major defects. Firstly, a reduction in the crosssectional area of the reinforcement and in its ductility results in premature bar failure. Secondly, the expansion of the corrosion products causes concrete cracking and steel–concrete bond deterioration and also affects the bending stiffness of the reinforced concrete members, causing a reduction in the overall load-bearing capacity of the reinforced concrete beams. This paper investigates the validity of a repair technique using Near Surface Mounted (NSM) carbon-fibre-reinforced polymer (CFRP) rods to restore the mechanical performance of corrosion-damaged RC beams. In the NSM technique, the CFRP rods are placed inside pre-cut grooves and are bonded to the concrete with epoxy adhesive. Experimental results were obtained on two beams: a corroded beam that had been exposed to natural corrosion for 25 years and a control beam, (both are 3 m long) repaired in bending only. Each beam was repaired with one 6-mm-diameter NSM CFRP rod. The beams were tested in a three-point bending test up to failure. Overall stiffness and crack maps were studied before and after the repair. Ultimate capacity, ductility and failure mode were also reviewed. Finally some comparisons were made between repaired and non-repaired beams in order to assess the effectiveness of the NSM technique. The experimental results showed that the NSM technique improved the overall characteristics (ultimate load capacity and stiffness) of the control and corroded beams and allowed sufficient ductility to be restored to the repaired corroded elements, thus restoring the safety margin, despite the non-classical mode of failure that occurred in the corroded beam, with the separation of the concrete cover due to corrosion products.

Keywords: carbon fibre, corrosion, strength, mechanical testing

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