Search results for: Edward Bond

Authors: Faheem Ur Rehman, Muhammad Khalil Khan, Miao Qing

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This study investigated the asymmetric links and portfolio strategies between green bonds and the markets of three different cryptocurrencies, i.e., green, Islamic, and conventional, using data from January 1, 2018, to April 8, 2022, and employing asymmetric TVP-VAR model to quantify risk spillovers in the network analysis. In addition, we use the minimum variance, minimum correlation, and minimum connectedness methodologies to assess the portfolio implications. The results of the asymmetric dynamic connectedness index (TCI) model show that by adopting cryptocurrencies for digital finance, risk spillovers are found to be reduced. The findings of net directional connectedness demonstrate that during the study period, green bonds consistently get return spillovers from all other network variables. Positive return spillovers are bigger in magnitude than negative ones. These results imply that the influence of the green bond market on the cryptocurrency markets is decreasing. Positive return spillovers generate higher connectedness values for (HG, BNB, and TRX) coins and persistent net recipients in the specific network. On the other hand, Cardano and ADA coins are persistent net transmitters in the system. XLM and MIOTA's responsibilities shift over time, and there is evidence of asymmetry when both positive and negative returns are considered. According to the pairwise portfolio weights, BNB vs. BTC has the largest portfolio weights in the system, followed by BNB vs. Ethereum, suggesting the best investment strategies in the network.

Keywords: asymmetric TVP-VAR, global sustainable index, cryptocurrency, portfolios

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Authors: Jenny K. Ubaque, Edward P. Guillen, Juan S. Solórzano, Leonardo J. Ramírez

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The health care must be a right for people around the world, but in order to guarantee the access to all, it is necessary to overcome geographical barriers. Telemedicine take advantage of Information Communication Technologies to deploy health care services around the world. To achieve those goals, it is necessary to use existing last mile solution to create access for home users, which is why is necessary to establish the channel characteristics for those kinds of services. This paper presents an analysis of network performance of last mile solution for the use of IPTV broadcasting with the application of streaming for telemedicine apps.

Keywords: telemedicine, IPTV, GPON, ADSL2+, coaxial, jumbogram

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Authors: Hunmin Jung, Michael Hawkins, Seongmin Lee

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The exocyclic amines of nucleobases can undergo deamination by various DNA damaging agents such as reactive oxygen species, nitric oxide, and water. The deamination of guanine and adenine generates the promutagenic xanthine and hypoxanthine, respectively. The exocyclic amines of bases in DNA are hydrogen bond donors, while the carbonyl moiety generated by the base deamination acts as hydrogen bond acceptors, which can alter base pairing properties of the purines. Xanthine is known to base pair with both cytosine and thymine, while hypoxanthine predominantly pairs with cytosine to promote A to G mutations. Despite the known promutagenicity of the major deaminated purines, structures of DNA polymerase bypassing these lesions have not been reported. To gain insights into the deaminated-induced mutagenesis, we solved crystal structures of human DNA polymerase η (polη) catalyzing across xanthine and hypoxanthine. In the catalytic site of polη, the deaminated guanine (i.e., xanthine) forms three Watson-Crick-like hydrogen bonds with an incoming dCTP, indicating the O2-enol tautomer of xanthine involves in the base pairing. The formation of the enol tautomer appears to be promoted by the minor groove contact by Gln38 of polη. When hypoxanthine is at the templating position, the deaminated adenine uses its O6-keto tautomer to form two Watson-Crick hydrogen bonds with an incoming dCTP, providing the structural basis for the high promutagenicity of hypoxanthine.

Keywords: DNA damage, DNA polymerase, deamination, mutagenesis, tautomerization, translesion synthesis

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Authors: Neeraj Malhotra, Ramya Shenoy

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Objective: To assess the effect of clinical parameters (bonding agent, preparation design & storage media) on the strength of reattached anterior tooth fragment. Methodology: This is a systematic review and meta-analysis for articles referred from MEDLINE, PUBMED, and GOOGLE SCHOLAR. The articles on tooth reattachment and clinical factors affecting fracture strength/bond strength/fracture resistance of the reattached tooth fragment in anterior teeth and published in English from 1999 to 2016 were included for final review. Results: Out of 120 shortlisted articles, 28 articles were included for the systematic review and meta-analysis based on 3 clinical parameters i.e. bonding agent, tooth preparation design & storage media. Forest plot & funnel plots were generated based on individual clinical parameter and their effect on strength of reattached anterior tooth fragment. Results based on analysis suggest combination of both conclusive evidence favoring the experimental group as well as in-conclusive evidence for individual parameter. Conclusion: There is limited evidence as there are fewer articles supporting each parameter in human teeth. Bonding agent had showed better outcome in selected studies.

Keywords: bonding agent, bond strength, fracture strength, preparation design, reattachment, storage media

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Authors: Lubica Muckova, Petr Jost, Jaroslav Pejchal, Daniel Jun

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The development of acetylcholinesterase reactivators, i.e. antidotes against organophosphorus poisoning, is an important goal of defence research. The aim of this study was to compare cytotoxicity and chemical structure of 5 currently available (pralidoxime, trimedoxime, obidoxime, methoxime, and asoxime) and 4 newly developed compounds (K027, K074, K075, and K203). In oximes, there could be at least four important structural factors affecting their toxicity, including the number of oxime groups in the molecule, the position of oxime group(s) on pyridinium ring, the length of carbon linker, and the substitution by oxygen or insertion of the double bond into the connection chain. The cytotoxicity of tested substances was measured using colorimetric 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyl-tetrazolium bromide assay (MTT assay) in SH-SY5Y cell line. Toxicity was expressed as toxicological index IC₅₀. The tested compounds showed different cytotoxicity ranging from 1.5 to 27 mM. K027 was the least, and methoxime was the most toxic reactivator. The lowest toxicity was found in a monopyridinium reactivator and bispyridinium reactivators with simple 3C carbon linker. Shortening of connection chain length to 1C, incorporation of oxygen moiety into 3C compounds, elongation of carbon linker to 4C and insertion of a double bond into 4C substances increase AChE reactivators' cytotoxicity. Acknowledgements: This work was supported by a long-term organization development plan Medical Aspects of Weapons of Mass Destruction of the Faculty of Military Health Sciences, University of Defence.

Keywords: acetylcholinesterase, cytotoxicity, organophosphorus poisoning, reactivators of acetylcholinesterase

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Authors: Sarina Sahmeddini, Fahimeh Safarpour, Forough Pazhuheian

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With the concepts of minimally invasive treatment and preventive dentistry gaining more and more recognition by dentists, there are many published clinical trials comparing the use of the erbium laser with traditional drilling for caries removal. However, the efficacy of the erbium laser is still controversial. The aim of this review study is to compare the effects of tooth preparation by laser irradiation and conventional preparation by bur to identify the best means for cavity preparation and reduction of recurrent caries. Randomized controlled trials, controlled clinical trials, and prospective, and retrospective cohort studies were included in this review. The eligibility criteria included studies in humans’ permanent teeth in which cavities were conducted in their cervical third and proximal surfaces. PubMed, Google scholar, and Scopus about Er:YAG laser and bur prepared cavities were carried out. The studies’ details were organized in four tables according to the groups: (1) Microleakage; (2) Morphological changes; (3) Microhardness; and (4) Bond strength. The initial search resulted in 134 articles, 12 studies published from 2012 up to March 2020 were included in this review. According to the risk of bias evaluation, all studies were classified as high quality. Clinical implications: Er:YAG lasers with the energy levels between 250 to 300 mJ can be proper alternatives to conventional burs, as minimal invasive instruments with no significant differences or better results in microleakage, microhardness, and bond strength compared with conventional burs. In conclusion, Er:YAG laser irradiations accompanied by phosphoric acid etching can reduce the chance of recurrent carries.

Keywords: lasers, drilling, caries, micro leakage

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Authors: Khaled Bahgat

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In the present work, the characterization of 4-Amino-3-phenyl-1H-1,2,4-triazole-5(4H)-thione (APTT) molecule was carried out by quantum chemical method and vibrational spectral techniques. The FT-IR (4000–400 cm_1) and FT-Raman (4000–100 cm_1) spectra of APTT were recorded in solid phase. The UV–Vis absorption spectrum of the APTT was recorded in the range of 200–400 nm. The molecular geometry, harmonic vibrational frequencies and bonding features of APTT in the ground state have been calculated by HF and DFT methods using 6-311++G(d,p) basis set. The complete vibrational frequency assignments were made by normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMF). The molecular stability and bond strength were investigated by applying the natural bond orbital analysis (NBO) and natural localized molecular orbital (NLMO) analysis. The electronic properties, such as excitation energies, absorption wavelength, HOMO and LUMO energies were performed by time depended DFT (TD-DFT) approach. The 1H and 13C nuclear magnetic resonance chemical shift of the molecule were calculated using the gauge-including atomic orbital (GIAO) method and compared with experimental results. Finally, the calculation results were analyzed to simulate infrared, FT-Raman and UV spectra of the title compound which shows better agreement with observed spectra.

Keywords: 4-amino-3-phenyl-1H-1, 2, 4-triazole-5(4H)-thione, vibrational assignments, normal coordinate analysis, quantum mechanical calculations

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Authors: Khodzhaberdi Allaberdiev

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Aromaticity, one of the most important concepts in organic chemistry, has attracted considerable interest from both experimentalists and theoreticians. The geometry optimization of p-substituted o-(N-dialkyl)aminomethylphenols, o-DEAMPH XC₆ H₅CH ₂Y (X=p-OCH₃, CH₃, H, F, Cl, Br, COCH₃, COOCH₃, CHO, CN and NO₂, Y=o-N (C₂H₅)₂, o-DEAMPHs have been performed in the gas phase using the B3LYP/6-311+G(d,p) level. Aromaticities of the considered molecules were investigated using different indices included geometrical (HOMA and Bird), electronic (FLU, PDI and SA) magnetic (NICS(0), NICS(1) and NICS(1)zz indices. The linear dependencies were obtained between some aromaticity indices. The best correlation is observed between the Bird and PDI indices (R² =0.9240). However, not all types of indices or even different indices within the same type correlate well among each other. Surprisingly, for studied molecules in which geometrical and electronic cannot correctly give the aromaticity of ring, the magnetism based index successfully predicts the aromaticity of systems. 1H NMR spectra of compounds were obtained at B3LYP/6–311+G(d,p) level using the GIAO method. Excellent linear correlation (R²= 0.9996) between values the chemical shift of hydrogen atom obtained experimentally of 1H NMR and calculated using B3LYP/6–311+G(d,p) demonstrates a good assignment of the experimental values chemical shift to the calculated structures of o-DEAMPH. It is found that the best linear correlation with the Hammett substituent constants is observed for the NICS(1)zz index in comparison with the other indices: NICS(1)zz =-21.5552+1,1070 σp- (R²=0.9394). The presence intramolecular hydrogen bond in the studied molecules also revealed changes the aromatic character of substituted o-DEAMPHs. The HOMA index predicted for R=NO2 the reduction in the π-electron delocalization of 3.4% was about double that observed for p-nitrophenol. The influence intramolecular H-bonding on aromaticity of benzene ring in the ground state (S0) are described by equations between NICS(1)zz and H-bond energies: experimental, Eₑₓₚ, predicted IR spectroscopical, Eν and topological, EQTAIM with correlation coefficients R² =0.9666, R² =0.9028 and R² =0.8864, respectively. The NICS(1)zz index also correlates with usual descriptors of the hydrogen bond, while the other indices do not give any meaningful results. The influence of the intramolecular H-bonding formation on the aromaticity of some substituted o-DEAMPHs is criteria to consider the multidimensional character of aromaticity. The linear relationships as well as revealed between NICS(1)zz and both pyramidality nitrogen atom, ΣN(C₂H₅)₂ and dihedral angle, φ CAr – CAr -CCH₂ –N, to characterizing out-of-plane properties.These results demonstrated the nonplanar structure of o-DEAMPHs. Finally, when considering dependencies of NICS(1)zz, were excluded data for R=H, because the NICS(1) and NICS(1)zz values are the most negative for unsubstituted DEAMPH, indicating its highest aromaticity; that was not the case for NICS(0) index.

Keywords: aminomethylphenols, DFT, aromaticity, correlations

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Authors: Raya Harkouss, Bilal Hamad

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Self-Consolidating Concrete (SCC) is considered as a relatively new technology created as an effective solution to problems associated with low quality consolidation. A SCC mix is defined as successful if it flows freely and cohesively without the intervention of mechanical compaction. The construction industry is showing high tendency to use SCC in many contemporary projects to benefit from the various advantages offered by this technology. At this point, a main question is raised regarding the effect of enhanced fluidity of SCC on the structural behavior of high strength self-consolidating reinforced concrete. A three phase research program was conducted at the American University of Beirut (AUB) to address this concern. The first two phases consisted of comparative studies conducted on concrete and mortar mixes prepared with second generation Sulphonated Naphtalene-based superplasticizer (SNF) or third generation Polycarboxylate Ethers-based superplasticizer (PCE). The third phase of the research program investigates and compares the structural performance of high strength reinforced concrete beam specimens prepared with two different generations of superplasticizers that formed the unique variable between the concrete mixes. The beams were designed to test and exhibit flexure, shear, or bond splitting failure. The outcomes of the experimental work revealed comparable resistance of beam specimens cast using self-compacting concrete and conventional vibrated concrete. The dissimilarities in the experimental values between the SCC and the control VC beams were minimal, leading to a conclusion, that the high consistency of SCC has little effect on the flexural, shear and bond strengths of concrete members.

Keywords: self-consolidating concrete (SCC), high-strength concrete, concrete admixtures, mechanical properties of hardened SCC, structural behavior of reinforced concrete beams

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Authors: Ricky Saputra, Rashmi Walvekar, Mohammad Khalid, Kaveh Shahbaz, Suganti Ramarad

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This particular study of interest aims to study the effect of coupling ultrasonic treatment with eutectic solvents in devulcanization process of waste rubber tyre. Specifically, three different types of Deep Eutectic Solvents (DES) were utilized, namely ChCl:Urea (1:2), ChCl:ZnCl₂ (1:2) and ZnCl₂:urea (2:7) in which their physicochemical properties were analysed and proven to have permissible water content that is less than 3.0 wt%, degradation temperature below 200ᵒC and freezing point below 60ᵒC. The mass ratio of rubber to DES was varied from 1:20-1:40, sonicated for 1 hour at 37 kHz and heated at variable time of 5-30 min at 180ᵒC. Energy dispersive x-rays (EDX) results revealed that the first two DESs give the highest degree of sulphur removal at 74.44 and 76.69% respectively with optimum heating time at 15 minutes whereby if prolonged, reformation of crosslink network would be experienced. Such is supported by the evidence shown by both FTIR and FESEM results where di-sulfide peak reappears at 30 minutes and morphological structures from 15 to 30 minutes change from smooth with high voidage to rigid with low voidage respectively. Furthermore, TGA curve reveals similar phenomena whereby at 15 minutes thermal decomposition temperature is at the lowest due to the decrease of molecular weight as a result of sulphur removal but increases back at 30 minutes. Type of bond change was also analysed whereby it was found that only di-sulphide bond was cleaved and which indicates partial-devulcanization. Overall, the results show that DES has a great potential to be used as devulcanizing solvent.

Keywords: crosslink network, devulcanization, eutectic solvents, reformation, ultrasonic

Procedia PDF Downloads 155

Authors: Salima Tabti, Chaima Maouche, Tinhinene Louaileche, Amel Djedouani, Ismail Warad

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Novel Schiff base ligand HL has been synthesized by condensation of aromatic amine and DHA. It was characterized by UV-Vis, FT-IR, SM, NMR (1H, 13C) and also by single-crystal X-ray diffraction. The crystal structure shows that compound crystallized in a triclinic system in P-1 space group and with a two unit per cell (Z = 2).The asymmetric unit, contains one independent molecules, the conformation is determined by an intermolecular N-H…O hydrogen bond with an S(6) ring motif. The molecule have an (E) conformation about the C=N bond. The dihedral angles between the phenyl and pyran ring planes is 89.37 (1), the two plans are approximately perpendicular. The catecholase activity of is situ copper complexes of this ligand has been investigated against catechol. The progress of the oxidation reactions was closely monitored over time following the strong peak of catechol using UV-Vis. Oxidation rates were determined from the initial slope of absorbance. time plots, then analyzed by Michaelis-Menten equations. Catechol oxidation reactions were realized using different concentrations of copper acetate and ligand (L/Cu: 1/1, 1/2, 2/1). The results show that all complexes were able to catalyze the oxidation of catechol. Acetate complexes have the highest activity. Catalysis is a branch of chemical kinetics that, more generally, studies the influence of all physical or chemical factors determining reaction rates. It solves a lot of problems in the chemistry reaction process, especially for a green, economic and less polluting chemistry. For this reason, the search for new catalysts for known organic reactions, occupies a very advanced place in the themes proposed by the chemists.

Keywords: dehydroacetic acid, catechol, copper, catecholase activity, x-ray

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Authors: Adesola Orimoloye, Edward Gobina

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Flue gas is the most prevalent source of carbon dioxide off-gas from numerous processes globally. Among the lion's share of this flue gas is the ever - present electric power plant, primarily fuelled by coal, and then secondly, natural gas. The carbon dioxide found in coal fired power plant off gas is among the dirtiest forms of carbon dioxide, even with many of the improvements in the plants; still this will yield sulphur and nitrogen compounds; among other rather nasty compounds and elements; all let to the atmosphere. This presentation will focus on the characterization of carbon dioxide-rich flue gas sources with a view of eventual conversion to chemicals and fuels using novel membrane reactors.

Keywords: Flue gas, carbon dioxide, membrane, catalyst, syngas

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Authors: Vineeta Kaushik, Manisha Goel

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Chaperones are proteins that help other proteins fold correctly, and are found in all domains of life i.e., prokaryotes, eukaryotes and archaea. Various comparative genomic studies have suggested that the archaeal protein folding machinery appears to be highly similar to that found in eukaryotes. In case of protein folding; slow rotation of peptide prolyl-imide bond is often the rate limiting step. Formation of the prolyl-imide bond during the folding of a protein requires the assistance of other proteins, termed as peptide prolyl cis-trans isomerases (PPIases). Cyclophilins constitute the class of peptide prolyl isomerases with a wide range of biological function like protein folding, signaling and chaperoning. Most of the cyclophilins exhibit PPIase enzymatic activity and play active role in substrate protein folding which classifies them as a category of molecular chaperones. Till date, there is not very much data available in the literature on archaeal cyclophilins. We aim to compare the structural and biochemical features of the cyclophilin protein from within the three domains to elucidate the features affecting their stability and enzyme activity. In the present study, we carry out in-silico analysis of the cyclophilin proteins to predict their conserved residues, sites under positive selection and compare these proteins to their bacterial and eukaryotic counterparts to predict functional divergence. We also aim to clone and express these proteins in heterologous system and study their biophysical characteristics in detail using techniques like CD and fluorescence spectroscopy. Overall we aim to understand the features contributing to the folding, stability and dynamics of the archaeal cyclophilin proteins.

Keywords: biophysical characterization, x-ray crystallography, chaperone-like activity, cyclophilin, PPIase activity

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Authors: Daniel P. Clayton, Edward A. Ball

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This paper describes an investigation into the isolation characteristics and bandwidth performance of RF combiners that are used as part of Chireix PA architectures, designed for use in the X-Band range of frequencies. Combiner designs investigated are the typical Chireix and Wilkinson configurations which also include simulation of the Wilkinson using manufacturer’s data for the isolation resistor. Another simulation was the less common approach of using a Branchline coupler to form the combiner, as well as simulation results from adding an additional stage. This paper presents the findings of this investigation and compares the bandwidth performance and isolation characteristics to determine suitability.

Keywords: bandwidth, Chireix, couplers, outphasing, power amplifiers, Wilkinson, X-Band

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Authors: Kuheli Chakrabarty, Animesh Ghosh, Atanu Roy, Gourab Kanti Das

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Aldol reaction is an important class of carbon-carbon bond forming reactions. One of the popular ways to impose asymmetry in aldol reaction is the introduction of chiral auxiliary that binds the approaching reactants and create dissymmetry in the reaction environment, which finally evolves to enantiomeric excess in the aldol products. The last decade witnesses the usage of natural amino acids as chiral auxiliary to control the stereoselectivity in various carbon-carbon bond forming processes. In this context, L-proline was found to be an effective organocatalyst in asymmetric aldol additions. In last few decades the use of water as solvent or co-solvent in asymmetric organocatalytic reaction is increased sharply. Simple amino acids like L-proline does not catalyze asymmetric aldol reaction in aqueous medium not only that, In organic solvent medium high catalytic loading (~30 mol%) is required to achieve moderate to high asymmetric induction. In this context, huge efforts have been made to modify L-proline and 4-hydroxy-L-proline to prepare organocatalyst for aqueous medium asymmetric aldol reaction. Here, we report the result of our DFT calculations on asymmetric aldol reaction of benzaldehyde, p-NO2 benzaldehyde and t-butyraldehyde with a number of ketones using L-proline hydrazide as organocatalyst in wet solvent free condition. Gaussian 09 program package and Gauss View program were used for the present work. Geometry optimizations were performed using B3LYP hybrid functional and 6-31G(d,p) basis set. Transition structures were confirmed by hessian calculation and IRC calculation. As the reactions were carried out in solvent free condition, No solvent effect were studied theoretically. Present study has revealed for the first time, the direct involvement of two water molecules in the aldol transition structures. In the TS, the enamine and the aldehyde is connected through hydrogen bonding by the assistance of two intervening water molecules forming a supramolecular network. Formation of this type of supramolecular assembly is possible due to the presence of protonated -NH2 group in the L-proline hydrazide moiety, which is responsible for the favorable entropy contribution to the aldol reaction. It is also revealed from the present study that, water assisted TS is energetically more favorable than the TS without involving any water molecule. It can be concluded from this study that, insertion of polar group capable of hydrogen bond formation in the L-proline skeleton can lead to a favorable aldol reaction with significantly high enantiomeric excess in wet solvent free condition by reducing the activation barrier of this reaction.

Keywords: aldol reaction, DFT, organocatalysis, transition structure

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Authors: Amir Zeb, Shailima Rampogu, Minky Son, Ayoung Baek, Sang H. Yoon, Keun W. Lee

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Neurotoxic insults activate calpain, which in turn produces truncated p25 from p35. p25 forms hyperactivated Cdk5/p25 complex, and thereby induces severe neuropathological aberrations including hyperphosphorylated tau, neuroinflammation, apoptosis, and neuronal death. Inhibition of Cdk5/p25 complex alleviates aberrant phosphorylation of tau to mitigate AD pathology. PHA-793887 and Roscovitine have been investigated as selective inhibitors of Cdk5/p25 with IC50 values 5nM and 160nM, respectively, but their mechanistic studies remain unknown. Herein, computational simulations have explored the binding mode and interaction mechanism of PHA-793887 and Roscovitine with Cdk5/p25. Docking results suggested that PHA-793887 and Rsocovitine have occupied the ATP-binding site of Cdk5 and obtained highest docking (GOLD) score of 66.54 and 84.03, respectively. Furthermore, molecular dynamics (MD) simulation demonstrated that PHA-793887 and Roscovitine established stable RMSD of 1.09 Å and 1.48 Å with Cdk5/p25, respectively. Profiling of polar interactions suggested that each inhibitor formed hydrogen bonds (H-bond) with catalytic residues of Cdk5 and could remain stable throughout the molecular dynamics simulation. Additionally, binding free energy calculation by molecular mechanics/Poisson–Boltzmann surface area (MM/PBSA) suggested that PHA-793887 and Roscovitine had lowest binding free energies of -150.05 kJ/mol and -113.14 kJ/mol, respectively with Cdk5/p25. Free energy decomposition demonstrated that polar energy by H-bond between the Glu81 of Cdk5 and PHA-793887 is the essential factor to make PHA-793887 highly selective towards Cdk5/p25. Overall, this study provided substantial evidences to explore mechanistic interactions of the selective inhibitors of Cdk5/p25 and could be used as fundamental considerations in the development of structure-based selective inhibitors of Cdk5/p25.

Keywords: Cdk5/p25 inhibition, molecular modeling of Cdk5/p25, PHA-793887 and roscovitine, selective inhibition of Cdk5/p25

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

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

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

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Authors: Shaher Bano, Samia Fida, Asif Israr

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

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

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Authors: Soumia Hebbri

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The relationship between Britain and the European Union is phenomenally complex with a great opposition to Europe in the British Conservative and Labour Parties emerged since 1945. During the history and development of the European Union, Europe saw a lack of British involvement until 1961, after refusing to sign the Treaties of Rome of 1957 for being a member of the European Economic Community. Britain then applied to join the EEC in 1961 under Harold Macmillan’s Conservative Government, its application led by the Chief Negotiator Edward Heath. This application was vetoed by President de Gaulle. With de Gaulle out of power Britain. finally could joined in 1973. But again Labour and conservative both found themselves divided on the issue and they hold a referendum under labour on whether to continue the UK’s membership.

Keywords: the European Union, the British, economic community, de Gaulle

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Authors: Harpreet Singh Kainth

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Rubidium salts have been commonly used as an electrolyte to improve the efficiency cycle of Li-ion batteries. In recent years, it has been implemented into the large scale for further technological advances to improve the performance rate and better cyclability in the batteries. X-ray absorption spectroscopy (XAS) is a powerful tool for obtaining the information in the electronic structure which involves the chemical state analysis in the active materials used in the batteries. However, this technique is not well suited for the industrial applications because it needs a synchrotron X-ray source and special sample file for in-situ measurements. In contrast to this, conventional wavelength dispersive X-ray fluorescence (WDXRF) spectrometer is nondestructive technique used to study the chemical shift in all transitions (K, L, M, …) and does not require any special pre-preparation planning. In the present work, the fluorescent Lα, Lβ₁ , Lβ₃,₄ and Lγ₂,₃ X-ray spectra of rubidium in different chemical forms (Rb₂CO₃ , RbCl, RbBr, and RbI) have been measured first time with high resolution wavelength dispersive X-ray fluorescence (WDXRF) spectrometer (Model: S8 TIGER, Bruker, Germany), equipped with an Rh anode X-ray tube (4-kW, 60 kV and 170 mA). In ₃₇Rb compounds, the measured energy shifts are in the range (-0.45 to - 1.71) eV for Lα X-ray peak, (0.02 to 0.21) eV for Lβ₁ , (0.04 to 0.21) eV for Lβ₃ , (0.15 to 0.43) eV for Lβ₄ and (0.22 to 0.75) eV for Lγ₂,₃ X-ray emission lines. The chemical shifts in rubidium compounds have been measured by considering Rb₂CO₃ compounds taking as a standard reference. A Voigt function is used to determine the central peak position of all compounds. Both positive and negative shifts have been observed in L shell emission lines. In Lα X-ray emission lines, all compounds show negative shift while in Lβ₁, Lβ₃,₄, and Lγ₂,₃ X-ray emission lines, all compounds show a positive shift. These positive and negative shifts result increase or decrease in X-ray energy shifts. It looks like that ligands attached with central metal atom attract or repel the electrons towards or away from the parent nucleus. This pulling and pushing character of rubidium affects the central peak position of the compounds which causes a chemical shift. To understand the chemical effect more briefly, factors like electro-negativity, line intensity ratio, effective charge and bond length are responsible for the chemical state analysis in rubidium compounds. The effective charge has been calculated from Suchet and Pauling method while the line intensity ratio has been calculated by calculating the area under the relevant emission peak. In the present work, it has been observed that electro-negativity, effective charge and intensity ratio (Lβ₁/Lα, Lβ₃,₄/Lα and Lγ₂,₃/Lα) are inversely proportional to the chemical shift (RbCl > RbBr > RbI), while bond length has been found directly proportional to the chemical shift (RbI > RbBr > RbCl).

Keywords: chemical shift in L emission lines, bond length, electro-negativity, effective charge, intensity ratio, Rubidium compounds, WDXRF spectrometer

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Authors: Rajai Al-Rousan

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

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

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

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

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

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Authors: Gelu Varghese, Khizer Saeed

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

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

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Authors: Rosana Marar, Edward Jaser

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This paper presents a software solution to enhance the content and presentation of graphic design and animation related textbooks. Using augmented and virtual reality concepts, a mobile application is developed to improve the static material found in books. This allows users to interact with animated examples and tutorials using their mobile phones and stereoscopic 3D viewers which will enhance information delivery. The application is tested on Google Cardboard with visual content in 3D space. Evaluation of the proposed application demonstrates that it improved the readability of static content and provided new experiences to the reader.

Keywords: animation, augmented reality, google cardboard, interactive media, technology enhanced learning, virtual reality

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

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

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

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Authors: Sanchita Baitalik, Nijhuma Kayal, Omprakash Chakrabarti

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Recently SiC ceramics have been a focus of interest in the field of porous materials due to their unique combination of properties and hence they are considered as an ideal candidate for catalyst supports, thermal insulators, high-temperature structural materials, hot gas particulate separation systems etc. in different industrial processes. Several processing methods are followed for fabrication of porous SiC at low temperatures but all these methods are associated with several disadvantages. Therefore processing of porous SiC ceramics at low temperatures is still challenging. Concerning that of incorporation of secondary bond phase additives by an infiltration technique should result in a homogenous distribution of bond phase in the final ceramics. Present work is aimed to synthesis cordierite (2MgO.2Al2O3.5SiO2) bonded porous SiC ceramics following incorporation of sol-gel bond phase precursor into powder compacts of SiC and heat treating the infiltrated body at 1400 °C. In this paper the primary aim was to study the effect of infiltration of a precursor sol of cordierite into a porous SiC powder compact prepared with pore former of different particle sizes on the porosity, pore size, microstructure and the mechanical properties of the porous SiC ceramics. Cordierite sol was prepared by mixing a solution of magnesium nitrate hexahydrate and aluminium nitrate nonahydrate in 2:4 molar ratio in ethanol another solution containing tetra-ethyl orthosilicate and ethanol in 1:3 molar ratio followed by stirring for several hours. Powders of SiC (α-SiC; d50 =22.5 μm) and 10 wt. % polymer microbead of two sizes 8 and 50µm as the pore former were mixed in a suitable liquid medium, dried and pressed in the form of bars (50×20×16 mm3) at 23 MPa pressure. The well-dried bars were heat treated at 1100° C for 4 h with a hold at 750 °C for 2 h to remove the pore former. Bars were evacuated for 2 hr upto 0.3 mm Hg pressure into a vacuum chamber and infiltrated with cordierite precursor sol. The infiltrated samples were dried and the infiltration process was repeated until the weight gain became constant. Finally the infiltrated samples were sintered at 1400 °C to prepare cordierite bonded porous SiC ceramics. Porous ceramics prepared with 8 and 50 µm sized microbead exhibited lower oxidation degrees of respectively 7.8 and 4.8 % than the sample (23 %) prepared with no microbead. Depending on the size of pore former, the porosity of the final ceramic varied in the range of 36 to 40 vol. % with a variation of flexural strength from 33.7 to 24.6 MPa. XRD analysis showed major crystalline phases of the ceramics as SiC, SiO2 and cordierite. Two forms of cordierite, α-(hexagonal) and µ-(cubic), were detected by the XRD analysis. The SiC particles were observed to be bonded both by cristobalite with fish scale morphology and cordierite with rod shape morphology and thereby formed a porous network. The material and mechanical properties of cordierite bonded porous SiC ceramics are good in agreement to carry out further studies like thermal shock, corrosion resistance etc.

Keywords: cordierite, infiltration technique, porous ceramics, sol-gel

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Authors: Tahani Amutairi, Paul May, Neil Allan

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

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

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Authors: John W. Travis

Abstract:

There is an epidemic of couples separating after a child is born into a family, generally with the father leaving emotionally or physically in the first few years after birth. This separation creates high levels of stress for both parents, especially the primary parent, leaving her (or him) less available to the infant for healthy attachment and nurturing. The deterioration of the couple’s bond leaves parents increasingly under-resourced, and the dependent child in a compromised environment, with an increased likelihood of developing an attachment disorder. Objectives: To understand the dynamics of a couple, once the additional and extensive demands of a newborn are added to a nuclear family structure, and to identify effective ways to support all members of the family to thrive. Qualitative studies interviewed men, women, and couples after pregnancy and the early years as a family, regarding key destructive factors, as well as effective tools for the couple to retain a strong bond. In-depth analysis of a few cases, including the author’s own experience, reveal deeper insights about subtle factors, replicated in wider studies. Using a self-assessment survey, many fathers report feeling abandoned, due to the close bond of the mother-baby unit, and in turn, withdrawing themselves, leaving the mother without support and closeness to resource her for the baby. Fathers report various types of abandonment, from his partner to his mother, with whom he did not experience adequate connection as a child. The study identified a key destructive factor to be unrecognized wounding from childhood that was carried into the relationship. The study culminated in the naming of Male Postpartum Abandonment Syndrome (MPAS), describing the epidemic in industrialized cultures with the nuclear family as the primary configuration. A growing family system often collapses without a minimum number of adult caregivers per infant, approximately four per infant (3.87), which allows for proper healing and caretaking. In cases with no additional family or community beyond one or two parents, the layers of abandonment and trauma result in the deterioration of a couple’s relationship and ultimately the family structure. The solution includes engaging community in support of new families. The study identified (and recommends) specific resources to assist couples in recognizing and healing trauma and disconnection at multiple levels. Recommendations include wider awareness and availability of resources for healing childhood wounds and greater community-building efforts to support couples for the whole family to thrive.

Keywords: abandonment, attachment, community building, family and marital functioning, healing childhood wounds, infant wellness, intimacy, marital satisfaction, relationship quality, relationship satisfaction

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Authors: Poonam Malik, Ravi Bhushan

Abstract:

This work describes a very efficient approach for synthesis of activated ester of (S)-naproxen which was characterized by UV, IR, ¹HNMR, elemental analysis and polarimetric studies. It was used as a C-N bond forming chiral derivatizing reagent for further synthesis of diastereomeric amides of (RS)-salbutamol (a β₂ agonist that belongs to the group β-adrenolytic and is marketed as racamate) under microwave irradiation. The diastereomeric pair was separated by achiral phase HPLC, using mobile phase in gradient mode containing methanol and aqueous triethylaminephosphate (TEAP); separation conditions were optimized with respect to pH, flow rate, and buffer concentration and the method of separation was validated as per International Council for Harmonisation (ICH) guidelines. The reagent proved to be very effective for on-line sensitive detection of the diastereomers with very low limit of detection (LOD) values of 0.69 and 0.57 ng mL⁻¹ for diastereomeric derivatives of (S)- and (R)-salbutamol, respectively. The retention times were greatly reduced (2.7 min) with less consumption of organic solvents and large (α) as compared to literature reports. Besides, the diastereomeric derivatives were separated and isolated by preparative HPLC; these were characterized and were used as standard reference samples for recording ¹HNMR and IR spectra for determining absolute configuration and elution order; it ensured the success of diastereomeric synthesis and established the reliability of enantioseparation and eliminated the requirement of pure enantiomer of the analyte which is generally not available. The newly developed reagent can suitably be applied to several other amino group containing compounds either from organic syntheses or pharmaceutical industries because the presence of (S)-Npx as a strong chromophore would allow sensitive detection.This work is significant not only in the area of enantioseparation and determination of absolute configuration of diastereomeric derivatives but also in the area of developing new chiral derivatizing reagents (CDRs).

Keywords: chiral derivatizing reagent, naproxen, salbutamol, synthesis

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Authors: Edward Guillén, Jhordany Rodriguez, Rafael Páez

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Anomaly detection techniques have been focused on two main components: data extraction and selection and the second one is the analysis performed over the obtained data. The goal of this paper is to analyze the influence that each of these components has over the system performance by evaluating detection over network scenarios with different setups. The independent variables are as follows: the number of system inputs, the way the inputs are codified and the complexity of the analysis techniques. For the analysis, some approaches of artificial neural networks are implemented with different number of layers. The obtained results show the influence that each of these variables has in the system performance.

Keywords: network intrusion detection, machine learning, artificial neural network, anomaly detection module

Procedia PDF Downloads 309