Search results for: first germanium(II)-zinc bond

Authors: Sang-Woo Han, Jong-Shik Shin

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w-Transaminase (w-TA) is broadly used for synthesizing chiral amines with a high enantiopurity. However, the reaction mechanism of w-TA has been not well studied, contrary to a-transaminase (a-TA) such as AspTA. Here, we propose in silico model on the reaction mechanism of w-TA. Based on the modeling results which showed large free energy gaps between external aldimine and quinonoid on deamination (or ketimine and quinonoid on amination), withdrawal of Ca-H seemed as a critical step which determines the reaction rate on both amination and deamination reactions, which is consistent with previous researches. Hyperconjugation was also observed in both external aldimine and ketimine which weakens Ca-H bond to elevate Ca-H abstraction.

Keywords: computational modeling, reaction intermediates, w-transaminase, in silico model

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Authors: Gülşah Çelik Gül, Figen Kurtuluş

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The first laboratory synthesis of hard materials such as diamond proceeded to attack of developing materials with high hardness to compete diamond. Boron rich solids are good candidates owing to their short interatomic bond lengths and strong covalent character. Boron containing hard material was synthesized by modified-microwave method under nitrogen atmosphere by using a fuel (glycine or urea), amorphous boron and/or boric acid in appropriate molar ratio. Characterizations were done by x-ray diffraction (XRD), fourier transform infrared (FTIR) spectroscopy, scanning electron microscopy/energy dispersive analyze (SEM/EDS), thermo gravimetric/differantial thermal analysis (TG/DTA).

Keywords: boron containing materials, hard materials, microwave synthesis, powder X-ray diffraction

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Authors: Selisha A. Sooklal, Phelelani Mpangase, Shaun Aron, Karl Rumbold

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Organically bound fluorine (C-F bond) is extremely rare in nature. Despite this, the first fluorinated secondary metabolite, fluoroacetate, was isolated from the plant Dichapetalum cymosum (commonly known as Gifblaar). However, the enzyme responsible for fluorination (fluorinase) in Gifblaar was never isolated and very little progress has been achieved in understanding this process in higher plants. Fluorinated compounds have vast applications in the pharmaceutical, agrochemical and fine chemicals industries. Consequently, an enzyme capable of catalysing a C-F bond has great potential as a biocatalyst in the industry considering that the field of fluorination is virtually synthetic. As with any biocatalyst, a range of these enzymes are required. Therefore, it is imperative to expand the exploration for novel fluorinases. This study aimed to gain molecular insights into secondary metabolite biosynthesis in Gifblaar using a high-throughput sequencing-based approach. Mechanical wounding studies were performed using Gifblaar leaf tissue in order to induce expression of the fluorinase. The transcriptome of the wounded and unwounded plant was then sequenced on the Illumina HiSeq platform. A total of 26.4 million short sequence reads were assembled into 77 845 transcripts using Trinity. Overall, 68.6 % of transcripts were annotated with gene identities using public databases (SwissProt, TrEMBL, GO, COG, Pfam, EC) with an E-value threshold of 1E-05. Sequences exhibited the greatest homology to the model plant, Arabidopsis thaliana (27 %). A total of 244 annotated transcripts were found to be differentially expressed between the wounded and unwounded plant. In addition, secondary metabolic pathways present in Gifblaar were successfully reconstructed using Pathway tools. Due to lack of genetic information for plant fluorinases, a transcript failed to be annotated as a fluorinating enzyme. Thus, a local database containing the 5 existing bacterial fluorinases was created. Fifteen transcripts having homology to partial regions of existing fluorinases were found. In efforts to obtain the full coding sequence of the Gifblaar fluorinase, primers were designed targeting the regions of homology and genome walking will be performed to amplify the unknown regions. This is the first genetic data available for Gifblaar. It has provided novel insights into the mechanisms of metabolite biosynthesis and will allow for the discovery of the first eukaryotic fluorinase.

Keywords: biocatalyst, fluorinase, gifblaar, transcriptome

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Authors: Neeraj Kumar Verma

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Lanthanum hydroxide and manganese oxide nanocomposite are synthesized by chemical routes. Physical characterization is done by TEM to look at the size and dispersion of the nanoparticles in the composite. Chemical characterization is done by X-ray diffraction technique and FTIR to ascertain the attachment of the functionalities and bond stretching. Further thermal analysis is done by thermogravimetric analysis to find the tendency of the thermal decomposition in the elevated temperature range of 0-1000°C. Proper analysis and correlation of the various results obtained suggested the controlled growth of crystalline without agglomeration and good stability in the various temperature ranges of the composite.

Keywords: nanoparticles, XRD, TEM, lanthanum hydroxide, manganese oxide

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Authors: Vilma Deltuvaitė

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Comparisons of financial development across countries are central to answering many of the questions on factors leading to economic development. For this reason this study analyzes the implications of financial system’s development on country’s economic development. The aim of the article: to analyze the impact of financial system’s development on economic development. The following research methods were used: systemic, logical and comparative analysis of scientific literature, analysis of statistical data, time series model (Autoregressive Distributed Lag (ARDL) Model). The empirical results suggest about positive short and long term effect of stock market development on GDP per capita.

Keywords: banking sector, economic development, financial system’s development, stock market, private bond market

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Authors: N. Touj, M. Sauthier, L. Mansour, N. Hamdi

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The palladium NHC complexes are one of the most interesting and widely investigated complexes in different catalytic transformations, especially C–C bond. Thus, the use of N-heterocyclic carbenes associated with palladium has been reported as efficient catalysts for the carbonyl coupling under mild and varied conditions. Herein, we report the synthesis, characterization, and cytotoxic activities of two new families of benzimidazolium salts. Then we studied the use of this class of benzimidazolium salts as a ligand in the carbonylative cross-coupling of 2-bromopyridine with different boronic acids under CO atmosphere to form unsymmetrical arylpyridine ketones.

Keywords: NHC-Pd(II) catalysts, carbonylative Suzuki cross-coupling reaction, arylboronic acids, 2-bromopyridine, unsymmetrical arylpyridine ketones

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Authors: Reyhane Hamed Kamran

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Early stage morphogenesis requires the execution of complex systems that direct the nearby conduct of gatherings of cells. The organization of such instruments has been, for the most part, deciphered through the recognizable proof of moderated groups of flagging pathways that spatially and transiently control cell conduct. In any case, how this data is handled to control cell shape and cell elements is an open territory of examination. The structure that rises up out of differing controls, for example, cell science, material science, and formative science, focuses to bond and cortical actin arranges as controllers of cell surface mechanics. In this specific circumstance, a scope of formative marvels can be clarified by the guideline of cell surface pressure.

Keywords: cell, tissue damage, morphogenesis, cell conduct

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Authors: Narin Salehiyan

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Early stage morphogenesis requires the execution of complex systems that direct the nearby conduct of gatherings of cells. The organization of such instruments has been, for the most part, deciphered through the recognizable proof of moderated groups of flagging pathways that spatially and transiently control cell conduct. In any case, how this data is handled to control cell shape and cell elements is an open territory of examination. The structure that rises up out of differing controls, for example, cell science, material science and formative science, focuses to bond and cortical actin arranges as controllers of cell surface mechanics. In this specific circumstance, a scope of formative marvels can be clarified by the guideline of cell surface pressure.

Keywords: cell, tissue damage, morphogenesis, cell conduct

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Authors: Chanaphop Vannaolarn, Weena Eiamprapai

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Thai noblewomen and lady-in-waiting in the era of King Rama V stayed only inside the palace. King Rama V decided to build Dusit Palace in 1897 and another palace called Suan Sunandha in 1900 after his royal visit to Europe. This palace became the residence for noblewomen in the court until the change of political system in 1932. The study about noblewomen in the palace can educate people about how our nation was affected by western civilization in terms of architecture, food, outfit and recreations. It is a way to develop the modern society by studying the great historical value of the past. A learning center about noblewomen will not only provide knowledge but also create bond and patriotic feeling among Thais.

Keywords: noblewomen, palace, management, learning center

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Authors: Phillip Kearney, Constantina Lekakou, Stephen Belcher, Alessandro Sordon

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The focus in the automotive industry is to reduce human operator and machine interaction, so manufacturing becomes more automated and safer. The aim is to lower part cost and construction time as well as defects in the parts, sometimes occurring due to the physical limitations of human operators. A move to automate the layup of reinforcement material in composites manufacturing has resulted in the use of tapes that are placed in position by a robotic deposition head, also described as Automated Fibre Placement (AFP). The process of AFP is limited with respect to the finite amount of material that can be loaded into the machine at any one time. Joining two batches of tape material together involves a splice to secure the ends of the finishing tape to the starting edge of the new tape. The splicing method of choice for the majority of prepreg applications is a hand stich method, and as the name suggests requires human input to achieve. This investigation explores three methods for automated splicing, namely, adhesive, binding and stitching. The adhesive technique uses an additional adhesive placed on the tape ends to be joined. Binding uses the binding agent that is already impregnated onto the tape through the application of heat. The stitching method is used as a baseline to compare the new splicing methods to the traditional technique currently in use. As the methods will be used within a High Speed Automated Fibre Placement (HSAFP) process, this meant the parameters of the splices have to meet certain specifications: (a) the splice must be able to endure a load of 50 N in tension applied at a rate of 1 mm/s; (b) the splice must be created in less than 6 seconds, dictated by the capacity of the tape accumulator within the system. The samples for experimentation were manufactured with controlled overlaps, alignment and splicing parameters, these were then tested in tension using a tensile testing machine. Initial analysis explored the use of the impregnated binding agent present on the tape, as in the binding splicing technique. It analysed the effect of temperature and overlap on the strength of the splice. It was found that the optimum splicing temperature was at the higher end of the activation range of the binding agent, 100 °C. The optimum overlap was found to be 25 mm; it was found that there was no improvement in bond strength from 25 mm to 30 mm overlap. The final analysis compared the different splicing methods to the baseline of a stitched bond. It was found that the addition of an adhesive was the best splicing method, achieving a maximum load of over 500 N compared to the 26 N load achieved by a stitching splice and 94 N by the binding method.

Keywords: analysis, automated fibre placement, high speed, splicing

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Authors: R. M. Shabbir Ahmed, Mohamed Haneef, A. R. Anwar Khan

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Analysis of stresses plays important role in the optimization of structures. Prior stress estimation helps in better design of the products. Composites find wide usage in the industrial and home applications due to its strength to weight ratio. Especially in the air craft industry, the usage of composites is more due to its advantages over the conventional materials. Composites are mainly made of orthotropic materials having unequal strength in the different directions. Composite materials have the drawback of delamination and debonding due to the weaker bond materials compared to the parent materials. So proper analysis should be done to the composite joints before using it in the practical conditions. In the present work, a composite plate with elastic pin is considered for analysis using finite element software Ansys. Basically the geometry is built using Ansys software using top down approach with different Boolean operations. The modelled object is meshed with three dimensional layered element solid46 for composite plate and solid element (Solid45) for pin material. Various combinations are considered to find the strength of the composite joint under uniaxial loading conditions. Due to symmetry of the problem, only quarter geometry is built and results are presented for full model using Ansys expansion options. The results show effect of pin diameter on the joint strength. Here the deflection and load sharing of the pin are increasing and other parameters like overall stress, pin stress and contact pressure are reducing due to lesser load on the plate material. Further material effect shows, higher young modulus material has little deflection, but other parameters are increasing. Interference analysis shows increasing of overall stress, pin stress, contact stress along with pin bearing load. This increase should be understood properly for increasing the load carrying capacity of the joint. Generally every structure is preloaded to increase the compressive stress in the joint to increase the load carrying capacity. But the stress increase should be properly analysed for composite due to its delamination and debonding effects due to failure of the bond materials. When results for an isotropic combination is compared with composite joint, isotropic joint shows uniformity of the results with lesser values for all parameters. This is mainly due to applied layer angle combinations. All the results are represented with necessasary pictorial plots.

Keywords: bearing force, frictional force, finite element analysis, ANSYS

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Authors: Farzaneh Khorram, Xavier Emery

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In this paper, it is aimed to create a crushing consumption energy (CCE) block model and determine the blocks with the potential to have the maximum grinding process energy consumption for the study area. For this purpose, a joint estimate (co-kriging) and joint simulation (turning band method and plurigaussian methods) to predict the CCE based on its correlation with SAG power index (SPI), A×B, and ball mill bond work Index (BWI). The analysis shows that TBCOSIM and plurigaussian have the more realistic results compared to cokriging. It seems logical due to the nature of the data geometallurgical and the linearity of the kriging method and the smoothing effect of kriging.

Keywords: plurigaussian, turning band, cokriging, geometallurgy

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Authors: M. Z. Shazana, R. Rosazley, M. A. Izzati, A. W. Fareezal, I. Rushdan, A. B. Suriani, S. Zakaria

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There is an increasing interest in the development of flexible energy storage for application of Carbon Nanotubes and nanofibrillated cellulose (NFC). In this study, nanocomposite is consisting of Carbon Nanotube (CNT) mixed with suspension of nanofibrillated cellulose (NFC) from Oil Palm Empty Fruit Bunch (OPEFB). The use of Carbon Nanotube (CNT) as additive nanocomposite was improved the conductivity and mechanical properties of nanocomposite from nanofibrillated cellulose (NFC). The nanocomposite were characterized for electrical conductivity and mechanical properties in uniaxial tension, which were tensile to measure the bond of fibers in nanocomposite. The processing route is environmental friendly which leads to well-mixed structures and good results as well.

Keywords: carbon nanotube (CNT), nanofibrillated cellulose (NFC), mechanical properties, electrical conductivity

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Authors: Yihenew Simegniew Birhan, Hsieh Chih Tsai

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The recent advancements in synthetic chemistry and nanotechnology fostered the development of different nanocarriers for enhanced intracellular delivery of pharmaceutical agents to tumor cells. Polymeric micelles (PMs), characterized by small size, appreciable drug loading capacity (DLC), better accumulation in tumor tissue via enhanced permeability and retention (EPR) effect, and the ability to avoid detection and subsequent clearance by the mononuclear phagocyte (MNP) system, are convenient to improve the poor solubility, slow absorption and non-selective biodistribution of payloads embedded in their hydrophobic cores and hence, enhance the therapeutic efficacy of chemotherapeutic agents. Recently, redox-responsive polymeric micelles have gained significant attention for the delivery and controlled release of anticancer drugs in tumor cells. In this study, we synthesized redox-responsive diselenide bond containing amphiphilic polymer, Bi(mPEG-PLGA)-Se₂ from mPEG-PLGA, and 3,3'-diselanediyldipropanoic acid (DSeDPA) using DCC/DMAP as coupling agents. The successful synthesis of the copolymers was verified by different spectroscopic techniques. Above the critical micelle concentration, the amphiphilic copolymer, Bi(mPEG-PLGA)-Se₂, self-assembled into stable micelles. The DLS data indicated that the hydrodynamic diameter of the micelles (123.9 ± 0.85 nm) was suitable for extravasation into the tumor cells through the EPR effect. The drug loading content (DLC) and encapsulation efficiency (EE) of DOX-loaded micelles were found to be 6.61 wt% and 54.9%, respectively. The DOX-loaded micelles showed initial burst release accompanied by sustained release trend where 73.94% and 69.54% of encapsulated DOX was released upon treatment with 6mM GSH and 0.1% H₂O₂, respectively. The biocompatible nature of Bi(mPEG-PLGA)-Se₂ copolymer was confirmed by the cell viability study. In addition, the DOX-loaded micelles exhibited significant inhibition against HeLa cells (44.46%), at a maximum dose of 7.5 µg/mL. The fluorescent microscope images of HeLa cells treated with 3 µg/mL (equivalent DOX concentration) revealed efficient internalization and accumulation of DOX-loaded Bi(mPEG-PLGA)-Se₂ micelles in the cytosol of cancer cells. In conclusion, the intelligent, biocompatible, and the redox stimuli-responsive behavior of Bi(mPEG-PLGA)-Se₂ copolymer marked the potential applications of diselenide-linked mPEG-PLGA micelles for the delivery and on-demand release of chemotherapeutic agents in cancer cells.

Keywords: anticancer drug delivery, diselenide bond, polymeric micelles, redox-responsive

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Authors: Sunil Dehipawala, Gayathrie Amarasuriya, N. Gadura, G. Tremberger Jr, D.Lieberman, Harry Gafney, Todd Holden, T. Cheung

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The iron environment in Fe-doped Vycor Anode was investigated with EXAFS using Brookhaven Synchrotron Light Source. The iron-reducing Shewanella oneidensis culture was grown in a microbial fuel cell under anaerobic respiration. The Fe bond length was found to decrease and correlate with the amount of biofilm growth on the Fe-doped Vycor Anode. The data suggests that Fe-doped Vycor Anode would be a good substrate to study the Shewanella oneidensis nanowire structure using EXAFS.

Keywords: EXAFS, fourier transform, Shewanella oneidensis, microbial fuel cell

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Authors: S. Ghammamy, M. Mirzaabdollahiha

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Quantum mechanical calculations of energies, geometries, and vibrational wavenumbers of fluorous 1,3-dion compounds are carried out using density functional theory (DFT/B3LYP) method with LANL2DZ basis sets. The calculated HOMO and LUMO energies show that charge transfer occurs in the molecules. The thermodynamic functions of fluorous 1,3-dion compounds have been performed at B3LYP/LANL2DZ basis sets. The theoretical spectrograms for F NMR spectra of fluorous 1,3-dion compounds have also been constructed. The F NMR nuclear shieldings of fluoride ligands in fluorous 1,3-dion compounds have been studied quantum chemical.

Keywords: density function theory, natural bond orbital, HOMO, LOMO, fluorous

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Authors: Sarah Fahad Alajmi, Tamer Ezzat Youssef

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Here, we report a simple method for the direct conversion of 6-Nitro-1H-indole into N-substituted indoles via electrochemical dehydrogenative reaction with halogenated reagents under strongly basic conditions through N–R bond formation. The N-protected indoles have been prepared under moderate and scalable electrolytic conditions. The conduct of the reactions was performed in a simple divided cell under constant current without oxidizing reagents or transition-metal catalysts. The synthesized products have been characterized via UV/Vis spectrophotometry, 1H-NMR, and FTIR spectroscopy. A possible reaction mechanism is discussed based on the N-protective products. This methodology could be applied to the synthesis of various biologically active N-substituted indole derivatives.

Keywords: green chemistry, 1H-indole, heteroaromatic, organic electrosynthesis

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Authors: Dan Li, Hao Tang

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The idea of “public bonds” was foreign to Qing China because it went against the traditional political ideology that supported that the emperor had absolute ownership over the nation. When a new fiscal crisis emerged out of the First Sino-Japanese War in 1894, the Qing rulers had no better option than to issue domestic bonds. This article documents the processes of issuance, distribution, and reimbursement for a total of three bonds issued by the Qing. These processes reveal how a well-established Western fiscal instrument could be extremely awkward and difficult to implant in China—a culturally, politically, and institutionally different society. Our paper sheds light on why Qing China failed to rise as a modern fiscal state.

Keywords: public bond, Qing China, fiscal crisis, fiscal state, the first Sino-Japanese war

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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: Oscar F. Toro, Alexia Pardo Figueroa, Brigitte M. Larico

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The development of new processes in the textile industry entails designing methodologies to select adequate supplies that fit these new processes requirements. This paper presents a methodology to select chemicals that fulfill a new process technical specifications. The proposed methodology involves three major phases: (1) Data collection of chemical products, (2) Qualitative pre-selection and (3) Laboratory tests. We have applied this methodology to the selection of a binder which will form a protective film above the textile fibers and bond them. Our findings were that, there exist five possible products that can be used in our new process: Arkofil, Elvanol, Size plus A, Size plus AC and Starch. This new methodology has both qualitative and experimental variables, and can be used to select supplies for new textile processes.

Keywords: binder, chemical products, selection methodology, textile supplies, textile fiber

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Authors: Gurleen Kour, Mowkshi Khullar, B. K. Chandan, Parvinder Pal Singh, Kushalava Reddy Yumpalla, Gurunadham Munagala, Ram A. Vishwakarma, Zabeer Ahmed

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New chemotherapeutic compounds against multidrug-resistant Mycobacterium tuberculosis (Mtb) are urgently needed to combat drug resistance in tuberculosis (TB). Apart from in-vitro potency against the target, physiochemical properties and pharmacokinetic properties play an imperative role in the process of drug discovery. We have identified novel nitroimidazole derivatives with potential activity against mycobacterium tuberculosis. One lead candidates, MCD-017, which showed potent activity against H37Rv strain (MIC=0.5µg/ml) and was further evaluated in the process of drug development. Methods: Basic physicochemical parameters like solubility and lipophilicity (LogP) were evaluated. Thermodynamic solubility was determined in PBS buffer (pH 7.4) using LC/MS-MS. The partition coefficient (Log P) of the compound was determined between octanol and phosphate buffered saline (PBS at pH 7.4) at 25°C by the microscale shake flask method. The compound followed Lipinski’s rule of five, which is predictive of good oral bioavailability and was further evaluated for metabolic stability. In-vitro metabolic stability was determined in rat liver microsomes. The hepatotoxicity of the compound was also determined in HepG2 cell line. In vivo pharmacokinetic profile of the compound after oral dosing was also obtained using balb/c mice. Results: The compound exhibited favorable solubility and lipophilicity. The physical and chemical properties of the compound were made use of as the first determination of drug-like properties. The compound obeyed Lipinski’s rule of five, with molecular weight < 500, number of hydrogen bond donors (HBD) < 5 and number of hydrogen bond acceptors(HBA) not more then 10. The log P of the compound was less than 5 and therefore the compound is predictive of exhibiting good absorption and permeation. Pooled rat liver microsomes were prepared from rat liver homogenate for measuring the metabolic stability. 99% of the compound was not metabolized and remained intact. The compound did not exhibit cytoxicity in hepG2 cells upto 40 µg/ml. The compound revealed good pharmacokinetic profile at a dose of 5mg/kg administered orally with a half life (t1/2) of 1.15 hours, Cmax of 642ng/ml, clearance of 4.84 ml/min/kg and a volume of distribution of 8.05 l/kg. Conclusion : The emergence of multi drug resistance (MDR) and extensively drug resistant (XDR) Tuberculosis emphasize the requirement of novel drugs active against tuberculosis. Thus, the need to evaluate physicochemical and pharmacokinetic properties in the early stages of drug discovery is required to reduce the attrition associated with poor drug exposure. In summary, it can be concluded that MCD-017 may be considered a good candidate for further preclinical and clinical evaluations.

Keywords: mycobacterium tuberculosis, pharmacokinetics, physicochemical properties, hepatotoxicity

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Authors: B. Roopa Sri, Y Lakshmi Naidu

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Chemical Graph Theory (CGT) is the branch of mathematical chemistry in which molecules are modeled to study their physicochemical properties using molecular descriptors. Amongst these descriptors, topological indices play a vital role in predicting the properties by defining the graph topology of the molecule. Recently, the bond-additive topological index known as the Mostar index has been proposed. In this paper, we compute the Mostar-type indices of octane isomers and use the data obtained to perform QSPR analysis. Furthermore, we show the correlation between the Mostar type indices and the properties.

Keywords: chemical graph theory, mostar type indices, octane isomers, qspr analysis, topological index

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Authors: Farhad Aalizadeh, Ali Moosavi

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When a blood vessel is injured, the cells of your blood bond together to form a blood clot. The blood clot helps you stop bleeding. Blood clots are made of a combination of blood cells, platelets(small sticky cells that speed up the clot-making process), and fibrin (protein that forms a thread-like mesh to trap cells). Doctors call this kind of blood clot a “thrombus.”We study the effects of different parameters on the deposition of Nanoparticles on the surface of a bump in the blood vessels by the magnetic field. The Maxwell and the flow equations are solved for this purpose. It is assumed that the blood is non-Newtonian and the number of particles has been considered enough to rely on the results statistically. Using MHD and its property it is possible to control the flow velocity, remove the fouling on the walls and return the system to its original form.

Keywords: MHD, fouling, in-vivo, blood clots, simulation

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Authors: Brahim Merdas, Abdelhak Boutaleb

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Polymetallic mineralizations with Zn, Sb, Pb boxed in miopliocene limestones of Hammam N’bails’s basin are regarded as the youngest mineralizations of North East of Algeria and are characterized by the presence of rather rare mineral phases throughout the world such as nadorite and flajolotite. Mineralization seems to have a bond with thermal springs emergent within the basin and with the faults which limit the basin. The comparison between mineralizations and similar ore deposits known in the world and which are characterized by the presence of the noble metals such as gold and the discovery of traces of this metal (1.4g/t) enables us to start again the problems of the noble metals of the type “low sulfidation” related to the thermal springs in the area in particular and in all Algerian North generally.

Keywords: Nadorite, galana, gold, dolomitisation, epigenétic, hot springs, , miopliocene, Hammam N’bails, algeria

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Authors: Farah Marsusi, Mohammad Qasemnazhand

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Density-functional theory (DFT) was applied to investigate the geometry and electronic properties H-terminated Si-fullerene (Si-fullerane). Natural bond orbital (NBO) analysis confirms sp3 hybridization nature of Si-Si bonds in Si-fulleranes. Quantum confinement effect (QCE) does not affect band gap (BG) so strongly in the size between 1 to 1.7 nm. In contrast, the geometry and symmetry of the cage have significant influence on BG. In contrast to their carbon analogues, pentagon rings increase the stability of the cages. Functionalized Si-cages are stable and can be chemically very active. The electronic properties are highly sensitive to the surface chemistry via functionalization with different chemical groups. As a result, BGs and chemical activities of these cages can be drastically tuned through the chemistry of the surface.

Keywords: density functional theory, sila-fullerens, NBO analysis, opto-electronic properties

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Authors: A. Zanj, F. He

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In the current paper, a domain independent conduction model compatible for multi-physical system dynamic investigations is suggested. By means of a port-based approach, a classical nonlinear conduction model containing physical states is first represented. A compatible discrete configuration of the thermal domain in line with the elastic domain is then generated through the enhancement of the configuration of the conventional thermal element. The presented simulation results of a sample structure indicate that the suggested conductive model can cover a wide range of dynamic behavior of the thermal domain.

Keywords: multi-physical domain, conduction model, port based modeling, dynamic interaction, physical modeling

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Authors: R. Buntem, K. Samkongngam

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The silicate glass was prepared using rice husk as the source of silica. The base composition of glass sample is composed of SiO2 (from rice husk ash), Na2CO3, K2CO3, ZnO, H3BO3, CaO, Al2O3 or Al, and CuO. Aluminum is used in place of Al2O3 in order to reduce Cu2+ to Cu+. The red color of Cu2O in the glass matrix was observed when the Al was added into the glass mixture. The expansion coefficients of the copper doped glass are in the range of 1.2 x 10-5-1.4x10-5 (ºC -1) which is common for the silicate glass. The finger prints of the bond vibrations were studied using IR spectroscopy. While the oxidation state and the coordination information of the copper ion in the glass matrix were investigated using X-ray absorption spectroscopy. From the data, Cu+ and Cu2+ exist in the glass matrix. The red particles of Cu2O can be formed in the glass matrix when enough aluminum was added.

Keywords: copper in glass, coordination information, silicate glass, XANES spectrum

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Authors: Mesias Alfeus, Kirsty Fitzhenry, Alessia Lederer

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The present paper provides empirical studies to estimate defaultable bonds in the South African financial market. The main goal is to estimate the unobservable factors affecting bond yields for South African major banks. The maximum likelihood approach is adopted for the estimation methodology. Extended Kalman filtering techniques are employed in order to tackle the situation that the factors cannot be observed directly. Multi-dimensional Cox-Ingersoll-Ross (CIR)-type factor models are considered. Results show that default risk increased sharply in the South African financial market during COVID-19 and the CIR model with jumps exhibits a better performance.

Keywords: default intensity, unobservable state variables, CIR, α-CIR, extended kalman filtering

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Authors: Prashant Sharma, Jyotsna Dutta Majumdar

Abstract:

The present study concerns development of a composite thermal barrier coating consisting of a mixture of La2O3 and YSZ (with 8 wt.%, 32 wt.% and 50 wt.% 50% La2O3) by plasma spray deposition technique on a CoNiCrAlY based bond coat deposited on Inconel 718 substrate by high velocity oxy-fuel deposition (HVOF) technique. The addition of La2O3 in YSZ causes the formation of pyrochlore (La2Zr2O7) phase in the inter splats boundary along with the presence of LaYO3 phase. The coefficient of thermal expansion is significantly reduced from due to the evolution of different phases and structural defects in the sprayed coating. The activation energy for TGO growth under isothermal and cyclic oxidation was increased in the composite coating as compared to YSZ coating.

Keywords: plasma spraying, oxidation resistance, thermal barrier coating, microstructure, X-ray method

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Authors: Joon Ho Kim, Tae Kwon Ha

Abstract:

Effect of aging treatment on microstructural aspects of interfacial layers of the Cu/Al clad sheet produced by Differential Speed Rolling (DSR) process were studied by Electron Back Scattered Diffraction (EBSD). Clad sheet of Al/Cu has been fabricated by using DSR, which caused severe shear deformation between Al and Cu plate to easily bond to each other. Rolling was carried out at 100°C with speed ratio of 2, in which the total thickness reduction was 45%. Interface layers of clad sheet were analyzed by EBSD after subsequent annealing at 400°C for 30 to 120 min. With increasing annealing time, thickness of interface layer and fraction of high angle grain boundary were increased and average grain size was decreased.

Keywords: aluminium/copper clad sheet, differential speed rolling, interface layer, microstructure, annealing, electron back scattered diffraction

Procedia PDF Downloads 341