Search results for: chemical bond

Authors: Manjusha C. Padole, Parag A. Deshpande

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Density functional theory calculations were carried out for identification of an active heterogeneous catalyst to carry out Heck coupling reaction which is of pharmaceutical importance. One of the carbonaceous nanomaterials, heterofullerene, was designed for the reaction. Stability and reactivity of the proposed heterofullerenes (C59M, M = Pd/Ni) were established with insights into the metal-carbon bond, electron affinity and chemical potential. Adsorbent potentials of both the heterofullerenes were examined from the adsorption study of four halobenzenes (C6H5F, C6H5Cl, C6H5Br and C6H5I). Oxidative addition activities of all four halobenzenes were investigated by developing free energy landscapes over both the heterofullerenes for rate determining step (oxidative addition). C6H5I showed a good catalytic activity for the rate determining step. Thus, C6H5I was proposed as a suitable halobenzene and complete free energy landscapes for Heck coupling reaction were developed over C59Pd and C59Ni. Smaller activation barriers observed over C59Pd in comparison with C59Ni put us in a position to propose C59Pd to be an efficient heterofullerene for carrying Heck coupling reaction.

Keywords: metal-substituted fullerene, density functional theory, electron affinity, oxidative addition, Heck coupling reaction

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Authors: Azizul Haque, Kamrun Nahar

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Field experiments were conducted to reduce the chemical fertilizers with the integrated use of straight and phospho- vermicompost with chemical fertilizers in T. aman-Boro rice cropping pattern at the BINA farm, Mymensingh during 2019-20. Six treatments were used in the experiment for both the crops. The treatments used for T. aman rice (Binadhan 17) with straight vermicompost were as follows: T1: Native soil fertility, T2: 100% N from Chemical Fertilizer (CF), T3:70%N from CF, T4: 30% N from vermicompost-3 + 70% N from CF and T5:30% N from vermicompost-4 + 70% N from CF and T6: 100% PKS only. The treatments of Boro rice (var. Binadhan -10) with phospho-vermicompost were: T1: Native soil fertility, T2: 100% NPKS from chemical fertilizer (CF), T3:75% NKS from CF (Non IPNS) with 1 t ha-1 Phospho-vermicompost (P-Vermicom), T4: 100% NKS (IPNS) with 2 t ha-1 P-Vermicom, T5: 100% NKS from CF (Non IPNS) with 2 t ha-1 P-Vermicom and T6: 100% NKS. The experiments were conducted in a Randomized Complete Block Design with three replications. The treatment T5 (5.5 t ha-1) gave maximum grain yield of T.aman rice followed by the treatment T4 (5.4 t ha-1). But the treatmentsT5, T4, and T2 gave identical grain yields of T. aman rice. Similar results were observed in case of straw yields of T. Aman rice. The result indicated that 70% N from CF with 30% N from either straight vermicompost-3 or straight vermicompost-4 gave comparable yield to the sole application of 100% N from CF alone. Therefore, 30% chemical fertilizers (N, P, K and S) could be saved with the integrated (IPNS) use of vermicompost-3 or vermicompost-4 in the cultivation of T. aman rice. Application of Phospho-vermicompost significantly influenced the yield and yield contributing characters of Boro rice (Binadhan-10). The treatment T4 (7.23.0 t ha-1) gave maximum grain yield of Boro rice followed by the treatments T2 and T5. But the treatments T2 and T5 produced statistically similar grain yields. The results from the treatment T4 (100% NKS (IPNS) with 2.0 t ha-1P-Vermicom) indicated that full demand of P could be met up from 2 t ha-1 Phospho-vermicompost with IPNS chemical fertilizers (NKS) which was sufficient for attaining the highest grain yield of Boro rice than that of the treatment T2 (100% NPKS from CF) and the treatmentT5 (100% NKS from CF (Non IPNS) + 2 t ha-1 Phospho-vermicompost). The results revealed that 100% P and substantial amount of N (21%), K (44.6%) and S (53.7%) fertilizers could be saved with the integrated use of Phospho-vermicompost in the cultivation of Boro rice. In case of Boro rice partial cost benefit analysis showed that the application of Phospho-vermicompost (@2 tha--1) with IPNS chemical fertilizes (NKS) gave higher return of Tk. 18,213 / - than that of only 100% chemical fertilizer. Therefore, use of Phospho-vermicompost was beneficial for the cultivation of Boro rice in combination with suitable dose of chemical fertilizers.

Keywords: phosphovermicompost, cropping pattern, rice yield, chemical fertilizer

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Authors: Vasant Reddy, Shivani A. Singh, Pravin S. More

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In the present investigation, we demonstrated the fabrication of few-layers of graphene sheets with alkali metal i.e. Rb-G using chemical route method. The obtained materials were characterized by means of chemical, structural and electrical techniques, using the ultraviolet-visible spectroscopy (UV-Vis), Fourier transform infrared spectroscopy (FTIR), X-ray powder diffraction (XRD), scanning electron microscopy (SEM) and 4 points probe, respectively. The XRD studies were carried out to understand the phase of the samples where we found a sharp peak of Rb-G at 26.470. UV-Spectroscopy of Graphene and Rb-modified graphene samples shows the absorption peaks at ~248 nm and ~318 nm respectively. These analyses show that this modified material can be useful for gas sensing applications and to be used in diverse areas.

Keywords: chemical route, graphene, gas sensing, UV-spectroscopy

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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: Francis Machumi, Ester Innocent, Pius Yanda, Philip C. Stevenson

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Curative dependence of traditionally used medicinal plants on season of harvest is an alleged claim by traditional health practitioners. This study intended to verify these claims by investigating antifungal activity and chemical composition of traditionally used medicinal plants Turraea holstii and Clausena anisata harvested in rainy season and dry season. The antifungal activities were determined by broth microdilution method whereas chemical profiling of the extracts from the plant materials was done by gas chromatography (GC). Results indicated that extracts of plant materials harvested in dry season showed enhanced antifungal activity as compared to extracts of plant materials harvested in rainy season. GC chromatograms showed overalls increase in number and amount of chemical species for extracts of plant materials harvested in dry season as compared to extracts of plant materials harvested in rainy season.

Keywords: antifungal activity, chemical composition, medicinal plants, seasonal dependence

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Authors: Zahra Neffah, Henda Kahalerras

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A numerical study is made in a parallel-plate porous channel subjected to an oscillating flow and an exothermic chemical reaction on its walls. The flow field in the porous region is modeled by the Darcy–Brinkman–Forchheimer model and the finite volume method is used to solve the governing equations. The effects of the modified Frank-Kamenetskii (FKm) and Damköhler (Dm) numbers, the amplitude of oscillation (A), and the Strouhal number (St) are examined. The main results show an increase of heat and mass transfer rates with A and St, and their decrease with FKm and Dm.

Keywords: chemical reaction, heat and mass transfer, oscillating flow, porous channel

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Authors: Sara atibi, Azzeddine Atibi, Salim Ahmed, Khadija El Kababi

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The concept of chemical bonding is fundamental in chemistry education, ubiquitous in school curricula, and essential to numerous topics in the field. Mastery of this concept enables students to predict and explain the physical and chemical properties of substances. However, chemical bonding is often regarded as one of the most complex concepts for secondary and higher education students to comprehend, due to the underlying complex theory and the use of abstract models. Teachers also encounter significant challenges in conveying this concept effectively. This study aims to identify the difficulties and alternative conceptions faced by Moroccan secondary school students in learning about chemical bonding, as well as the pedagogical strategies employed by teachers to overcome these obstacles. A survey was conducted involving 150 Moroccan secondary school physical science teachers, using a structured questionnaire comprising closed, open-ended, and multiple-choice questions. The results reveal frequent student misconceptions, such as the octet rule, molecular geometry, and molecular polarity. Contributing factors to these misconceptions include the abstract nature of the concepts, the use of models, and teachers' difficulties in explaining certain aspects of chemical bonding. The study proposes improvements for teaching chemical bonding, such as integrating information and communication technologies (ICT), diversifying pedagogical tools, and considering students' pre-existing conceptions. These recommendations aim to assist teachers, curriculum developers, and textbook authors in making chemistry more accessible and in addressing students' misconceptions.

Keywords: chemical bonding, alternative conceptions, chemistry education, pedagogical strategies

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Authors: Chiung-Chin Huang, Jui-Yen Lin, Yao-Hui Huang

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Among current techniques of boron removal from wastewater with high boron concentration, chemical oxo-precipitation (COP) is one of the promising methods due to its milder condition. COP uses H2O2 to transform boric acid to perborates which can easily precipitate with barium ions at room temperature. However, the generation of the waste sludge that requires sludge/water separation and sludge dewatering is troublesome. This work presents an innovative technology which integrates chemical oxo-precipitation (COP) with fluidized-bed homogeneous granulation (FBHG) to reclaim boron as homogeneous perborate particles. By conducting COP in a fluidized-bed reactor, the barium perborate can be granulated to form homogeneous particles (>1.0 mm) with low water content (< 10%). Under the suitable condition, more than 70% of boron can be recovered from 600 ppm of boron solution and the residual boron is lower than 100 ppm.

Keywords: barium, perborate, chemical oxo-precipitation, boron removal, fluidized-bed, granulation

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Authors: Yao-Hui Huang, Ming-Chun Yen, Jui-Yen Lin, Yu-Jen Shih

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This work investigated the reclamation of boron in industrial wastewaters by a chemical oxo-precipitation (COP) technique at room temperature. In COP, the boric acid was pretreated with H₂O₂, yielding various perborate anions. Afterwards, calcium chloride was used to efficiently remove boron through precipitation of calcium perborate. The important factors included reacted pH and the molar ratio of [Ca]/[B]. Under conditions of pH 11 and [Ca]/[B] of 1, the boron concentration could be reduced immediately from 600 ppm to 50 ppm in 10 minutes. The boron removal was enhanced with a higher [Ca]/[B], which further reduced boron to 20 ppm in 10 minutes. Nevertheless, the dissolution of carbon dioxide potentially affected the efficacy of COP and increased the boron concentration after 10 minutes.

Keywords: chemical oxo-precipitation, boron, carbon dioxide, hydrogen peroxide

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Authors: Mohammedi Ferhate, Hakim Chadli, Laggoun Chaouki

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The main objectives of work in this area are, first, obtaining the high laser energies in short time durations needed for the feasibility studies of laser induced thermodynamically exothermic chemical reactions , second, investigating the physical principles that can be used to make laser sources capable of delivering high average powers. We note that, in order to reach both objectives, one has to convert electrical or chemical energy into laser energy, using dense gaseous media.. We present results from the early development of an F atom source appropriate for HF and DF chemical laser research. We next explain the very important difficulties encountered in working with dense gases for that purpose, and we shall describe how, especially at Evaluation of downstream-mixing scheme –levels transitions (001) → (100) and (001) → (020) gas dynamic laser The physical phenomena that control the operation of presently existing laser devices are now sufficiently well understood, so that it is possible to predict that new generations of lasers could be designed in the future. The proposed model of excitation and relaxation levels was finally proved by the computational numerical code of Matlab toolboxes of different parameters of nozzle.

Keywords: hydrogen, combust, chemical laser, halogen atom

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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: O. Balamane-Zizi, L. M. Rouidi, A. Boukhrissa, N. Daas, H. Ait-amar

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The objective of this study was to test the possibility of a mixed treatment (physical-chemical and biological) of Ouled Fayet leachates which date of 10 years and has a large fraction of hard COD that can be reduced by coagulation-flocculation. Previous batch tests showed the possibility of applying the physical-chemical and biological treatments separately; the removal efficiencies obtained in this case were not interesting. We propose, therefore, to test the possibility of a combined treatment, in order to improve the quality of the leachates. Estimation of the treatment’s effectiveness was done by analysis of some pollution parameters such as COD, suspended solids, and heavy metals (particularly iron and nickel). The main results obtained after the combination of treatments, show reduction rate of about 63% for COD, 73% for suspended solids and 80% for iron and nickel. We also noted an improvement in the turbidity of treated leachates.

Keywords: landfill leachates, COD, physical-chemical treatment, biological treatment

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Authors: C. C. Igwe

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Several parts of Neem tree (Azadirachta indica) are used in traditional medicine in many West African countries for the treatment of various human diseases. The leaf, stem - bark and seed were air dried for 8, 5 and 7 days, respectively. The shells were carfully separated from the seeds, each powdered sample obtained with mechanical miller and 250 mm sieve. The neem samples were individually subjected to extraction with acetone, n-hexane for 48hr and 72 hr, respectively. Physico-chemical and antibacterial evaluation were carried out using standard methods. Results of physico - chemical analyses of the extracted oil from the seed shows that it has a brownish colour, with a smell similar to garlic while the moisture content, refractive index are 0.76% and 1.47 respectively. Other vital chemical results obtained from the neem oil such as saponification value (234.62), acid value (10.84 %), free fatty acid (5.84 %) and peroxide value (10.52%) indicated the oil extracted satisfied standard oils parameters for quality soap and cosmetics production. The antibacterial screening by disc diffusion revealed the oil demonstrated high activity against Staphylococcus aureus. Both the physio-chemical and antibacterial of samples have been certified by National Agency for Food and Drugs Administration and Control. The preliminary results of this study may validate the medicinal value of the plant. Further studies are in progress to clarify the in vivo potentials of neem extracts in the management of human communicable diseases and this is a subject of investigation in our group.

Keywords: anti-bacterial, neem extract, physico-chemical analyses, staphylococcus aureus

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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: Jatindra Lahkar

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The effect of chemical reaction on laminar mixed convection flow and heat and mass transfer along a vertical unsteady stretching sheet is investigated, in the presence of heat generation/absorption with variable viscosity and viscous dissipation. The governing non-linear partial differential equations are reduced to ordinary differential equations using similarity transformation and solved numerically using the fourth order Runge-Kutta method along with shooting technique. The effects of various flow parameters on the velocity, temperature and concentration distributions are analyzed and presented graphically. Skin-friction coefficient, Nusselt number and Sherwood number are derived at the sheet. It is observed that the influence of chemical reaction, the fluid flow along the sheet accelerate with the increase of chemical reaction parameter, on the other hand, temperature of the fluid increases with increase of chemical reaction parameter but concentration of the fluid reduces with it. The boundary layer decreases on the surface of the sheet for all values of unsteadiness parameter, increasing values of the chemical reaction parameter. The increases in the values of Sc cause the species concentration and its boundary layer thickness to decrease resulting in less induced flow and higher fluid temperatures. This is depicted in the decreases in the velocity and species concentration and increases in the fluid temperature as Sc increases.

Keywords: chemical reaction, heat generation/absorption, magnetic number, unsteadiness, variable viscosity

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Authors: G. Ravi Kiran, G. Radhakrishnamacharya

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In this paper, the dispersion of a solute in the peristaltic flow of a Jeffrey fluid in the presence of both homogeneous and heterogeneous chemical reactions has been discussed. The average effective dispersion coefficient has been found using Taylor's limiting condition under long wavelength approximation. It is observed that the average dispersion coefficient increases with amplitude ratio which implies that dispersion is more in the presence of peristalsis. The average effective dispersion coefficient increases with Jeffrey parameter in the cases of both homogeneous and combined homogeneous and heterogeneous chemical reactions. Further, dispersion decreases with a phase difference, homogeneous reaction rate parameters, and heterogeneous reaction rate parameter.

Keywords: peristalsis, dispersion, chemical reaction, Jeffrey fluid, asymmetric channel

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Authors: Aicha Chaouay, Lahsen Bazzi, Mustapha Hilali

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Seawater has chemical and biological characteristics making it particularly aggressive in relation to the corrosion of many materials including copper and steels low or moderate allies. Note that these materials are widely used in the manufacture of port infrastructure in the marine environment. These structures are exposed to two types of corrosion including: general corrosion and localized corrosion caused by the presence of sulfite-reducing micro-organisms. This work contributes to the study of the problematic related to bacterial contamination of the marine environment of large Agadir and evaluating the impact of this pollution on the corrosion resistance of copper. For the realization of this work, we conducted monthly periodic draws between (October 2012 February 2013) of seawater from the Anza area of the Bay of Agadir. Thus, after each sampling, a study of the electro chemical corrosion behavior of copper was carried out. Electro chemical corrosion parameters such as the corrosion potential, the corrosion current density, the charge transfer resistance and the double layer capacity were evaluated. The electro chemical techniques used in this work are: the route potentiodynamic polarization curves and electro chemical impedance.

Keywords: Bay of Agadir, microbial contamination, seawater (Morocco), corrosion, copper

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Authors: Yanick Blaise Ketchaya, Taofa Zhou

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The type of primary source of gold deposit can be explored by using the study of trace element analysis of placer gold which is a valuable exploration tool. Au-bearing deposits are investigated through the placer gold, which is an important indicator mineral. The hydrothermal fluid interacting with diverse geological settings exerts an important function on the chemical composition of gold. Consequently, alluvial gold particles from the placer deposits within the Gamba district in northern Cameroon were examined by an electron probe microanalyzer (EPMA) to show discriminant chemical signatures. The gold grains from a different locality show the same trace element composition, which appears to be in a solid solution in Au. These trace element compositions, contained in gold grains, indicate a homogeneous source. The placer gold particles have significant chemical characteristics (low Ag content), consistent with a mesothermal source. The gold particle signatures in the Gamba district, with high Te and Bi contents, reflect the chemical characteristics of the felsic host rock superimposed on the chemical signature of the hydrothermal fluid.

Keywords: hypogene source, Northern Cameroon, placer gold, trace element

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Authors: Fatimh Alshahri, Muna Alqahtani

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The specific activities of 238U, 226Ra, 40K and 222Rn in chemical fertilizers were measured using gamma ray spectrometer and Cr-39 detector. In this study 21 chemical fertilizers were collected from Eastern Saudi Arabia markets. The specific activities of 238U ranged from 23 ± 0.5 to 3900 ± 195 Bq kgˉ¹, 226Ra ranged from 5.6 ± 2.8 to 392 ± 18 Bq kgˉ¹ and 40K ranged from 18.4 ± 3 to 16476 ± 820 Bq kgˉ¹. The radon concentrations and the radon exhalation rates were found to vary from 3.2 ± 1.2 to 1531.6 ± 160 Bq mˉ³ and from 1.6 to 773.7 mBq mˉ² hˉ¹, respectively. Radium equivalent activities (Raeq) were calculated for the analyzed samples to assess the radiation hazards arising due to the use of these chemical fertilizers in the agriculture soil. The Raeq for Six local samples (NPK and SSP) and one imported sample (SOP) were greater than the acceptable value 370 Bq kgˉ¹. The total air absorbed doses rates in air 1 m above the ground (D) were calculated for all samples. All samples, except one imported granule sample (DAP), were higher than the estimated average global terrestrial radiation of 55 nGy hˉ¹. The highest annual effective dose was in TSP fertilizers (2.1 mSvyˉ¹). The results show that the local TSP, imported SOP and local NPK (sample 13) fertilizers were unacceptable for use as fertilizers in agricultural soil. Furthermore, the toxic elements and trace metals (Pb, Cd, Cr, Co, Ni, Hg and As) were determined using atomic absorption spectrometer. The concentrations of chromium in chemical fertilizers were higher than the global values.

Keywords: chemical fertilizers, 238U, 222Rn, trace metals, Saudi Arabia

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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: Rachid El Aidani, Phuong Nguyen-Tri, Toan Vu-Khanh

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The filter media in synthetic fibre is the most geotextile materials used in aerosol and drainage filtration, particularly for buildings soil reinforcement in civil engineering due to its appropriated properties and its low cost. However, the current understanding of the durability and stability of this material in real service conditions, especially under severe long-term conditions are completely limited. This study has examined the effects of the chemical aging of a filter media in polyester non-woven under different temperatures (50, 70 and 80˚C) and pH (2. 7 and 12). The effect of aging conditions on mechanical properties, morphology, permeability, thermal stability and molar weigh changes is investigated. The results showed a significant reduction of mechanical properties in term of tensile strength, puncture force and tearing forces of the filter media after chemical aging due to the chemical degradation. The molar mass and mechanical properties changes in different temperature and pH showed a complex dependence of material properties on environmental conditions. The SEM and AFM characterizations showed a significant impact of the thermal aging on the morphological properties of the fibers. Based on the obtained results, the lifetime of the material in different temperatures was determined by the use of the Arrhenius model. These results provide useful information to better understand phenomena occurring during chemical aging of the filter media and may help to predict the service lifetime of this material in real used conditions.

Keywords: nonwoven membrane, chemical aging, mechanical properties, lifetime, filter media

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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

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Authors: Anupama Sekhar, Preeti Saryan, Vinita Gowda

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Plants, due to their sedentary lifestyle, have evolved mechanisms to synthesize a huge diversity of complex, specialized chemical metabolites, a majority of them being volatile organic compounds (VOCs). These VOCs are heavily involved in their biotic and abiotic interactions. Since chemical composition could be under the same selection processes as other morphological characters, we test if VOCs can be used to taxonomically distinguish species in the well-studied, fragrant ginger genus -Hedychium (Zingiberaceae). We propose that variations in the volatile profiles are suggestive of adaptation to divergent environments, and their presence could be explained by either phylogenetic conservatism or ecological factors. In this study, we investigate the volatile chemistry within Hedychium, which is endemic to Asian palaeotropics. We used an unsupervised clustering approach which clearly distinguished most taxa, and we used ancestral state reconstruction to estimate phylogenetic signals and chemical trait evolution in the genus. We propose that taxonomically, the chemical composition could aid in species identification, especially in species complexes where taxa are not morphologically distinguishable, and extensive, targeted chemical libraries will help in this effort.

Keywords: chemotaxonomy, dynamic headspace sampling, floral fragrance, floral volatile evolution, gingers, Hedychium

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Authors: Karim Hrratha, Khaled Essalahb, Christophe Morellc, Henry Chermettec, Salima Boughdiria

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Among the carbon-carbon bond formation types, allylation of active methylene compounds with cyclic Baylis-Hillman (BH) alcohols is a reliable and widely used method. This reaction is a very attractive tool in organic synthesis of biological and biodiesel compounds. Thus, in view of an insistent and peremptory request for an efficient and straightly method for synthesizing the desired product, a thorough analysis of various aspects of the reaction processes is an important task. The product afforded by the reaction of active methylene with BH alcohols depends largely on the experimental conditions, notably on the catalyst properties. All experiments reported that catalysis is needed for this reaction type because of the poor ability of alcohol hydroxyl group to be as a suitable leaving group. Within the catalysts, several transition- metal based have been used such as palladium in the presence of acid or base and have been considered as reliable methods. Furthemore, acid catalysts such as BF3.OEt2, BiX3 (X= Cl, Br, I, (OTf)3), InCl3, Yb(OTf)3, FeCl3, p-TsOH and H-montmorillonite have been employed to activate the C-C bond formation through the alkylation of active methylene compounds. Interestingly a report of a smoothly process for the ability of 4-imethyaminopyridine(DMAP) to catalyze the allylation reaction of active methylene compounds with cyclic Baylis-Hillman (BH) alcohol appeared recently. However, the reaction mechanism remains ambiguous, since the C- allylation process leads to an unexpected product (noted P1), corresponding to a direct allylation instead of conjugate allylation, which involves the most electrophilic center according to the electron withdrawing group CO effect. The main objective of the present theoretical study is to better understand the role of the DMAP catalytic activity as well as the process leading to the end- product (P1) for the catalytic reaction of a cyclic BH alcohol with active methylene compounds. For that purpose, we have carried out computations of a set of active methylene compounds varying by R1 and R2 toward the same alcohol, and we have attempted to rationalize the mechanisms thanks to the acid–base approach, and conceptual DFT tools such as chemical potential, hardness, Fukui functions, electrophilicity index and dual descriptor, as these approaches have shown a good prediction of reactions products.The present work is then organized as follows: In a first part some computational details will be given, introducing the reactivity indexes used in the present work, then Section 3 is dedicated to the discussion of the prediction of the selectivity and regioselectivity. The paper ends with some concluding remarks. In this work, we have shown, through DFT method at the B3LYP/6-311++G(d,p) level of theory that: The allylation of active methylene compounds with cyclic BH alcohol is governed by orbital control character. Hence the end- product denoted P1 is generated by direct allylation.

Keywords: DFT calculation, gas phase pKa, theoretical mechanism, orbital control, charge control, Fukui function, transition state

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Authors: A. Abdenbi, B. Dennai, B. Touati, M. Bouaaza, A. Saad

Abstract:

The essential oils of many plants have become popular in recent years and their bioactive principles have recently won several industry sectors, however their use as antibacterial and anti fungal agents has been reported. This study focuses on the physico chemical and phyto chemical with a study of the antimicrobial activity of essential oils of aromatic and medicinal plant of southwest Algeria, this essential oil was obtained by hydro-distillation of aerial parts of Cotula cinerea, belonging to the Asteraceae family, it is very extensive in the spring season in a region called Kenadza road, located 12km from Bechar. Variable anti fungal activity of the essential oil of Cotula cinerea (yield 2%) were revealed about four fungal strains, the minimum inhibitory concentrations of essential oils were determined by the method of dilution in agar. Significant fungal sensitivity of Penicillium sp with an inhibition of 32.3 mm area.

Keywords: Cotula cinerea, essential oil, physico- chemical analysis and phyto- chemical, anti fungal power

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Authors: Rachid El Aidani, Phuong Nguyen-Tri, Toan Vu-Khanh

Abstract:

The filter media in synthetic fibre is the most geotextile materials used in aerosol and drainage filtration, particularly for buildings soil reinforcement in civil engineering due to its appropriated properties and its low cost. However, the current understanding of the durability and stability of this material in real service conditions, especially under severe long-term conditions are completely limited. This study has examined the effects of the chemical aging of a filter media in polyester nonwoven under different temperatures (50, 70 and 80˚C) and pH (2. 7 and 12). The effect of aging conditions on mechanical properties, morphology, permeability, thermal stability and molar weigh changes is investigated. The results showed a significant reduction of mechanical properties in term of tensile strength, puncture force and tearing forces of the filter media after chemical aging due to the chemical degradation. The molar mass and mechanical properties changes in different temperature and pH showed a complex dependence of material properties on environmental conditions. The SEM and AFM characterizations showed a significant impact of the thermal aging on the morphological properties of the fibres. Based on the obtained results, the lifetime of the material in different temperatures was determined by the use of the Arrhenius model. These results provide useful information to better understand phenomena occurring during chemical aging of the filter media and may help to predict the service lifetime of this material in real used conditions.

Keywords: nonwoven membrane, chemical aging, mechanical properties, lifetime, filter media

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Authors: Milda Nainyte, Viktoras Masevicius

Abstract:

Biological methylation is a methyl group transfer from S-adenosyl-L-methionine (AdoMet) onto N-, C-, O- or S-nucleophiles in DNA, RNA, proteins or small biomolecules. The reaction is catalyzed by enzymes called AdoMet-dependent methyltransferases (MTases), which represent more than 3 % of the proteins in the cell. As a general mechanism, the methyl group from AdoMet replaces a hydrogen atom of nucleophilic center producing methylated DNA and S-adenosyl-L-homocysteine (AdoHcy). Recently, DNA methyltransferases have been used for the sequence-specific, covalent labeling of biopolymers. Two types of MTase catalyzed labeling of biopolymers are known, referred as two-step and one-step. During two-step labeling, an alkylating fragment is transferred onto DNA in a sequence-specific manner and then the reporter group, such as biotin, is attached for selective visualization using suitable chemistries of coupling. This approach of labeling is quite difficult and the chemical hitching does not always proceed at 100 %, but in the second step the variety of reporter groups can be selected and that gives the flexibility for this labeling method. In the one-step labeling, AdoMet analog is designed with the reporter group already attached to the functional group. Thus, the one-step labeling method would be more comfortable tool for labeling of biopolymers in order to prevent additional chemical reactions and selection of reaction conditions. Also, time costs would be reduced. However, effective AdoMet analog appropriate for one-step labeling of biopolymers and containing cleavable bond, required for reduction of PCR interferation, is still not known. To expand the practical utility of this important enzymatic reaction, cofactors with activated sulfonium-bound side-chains have been produced and can serve as surrogate cofactors for a variety of wild-type and mutant DNA and RNA MTases enabling covalent attachment of these chains to their target sites in DNA, RNA or proteins (the approach named methyltransferase-directed Transfer of Activated Groups, mTAG). Compounds containing hex-2-yn-1-yl moiety has proved to be efficient alkylating agents for labeling of DNA. Herein we describe synthetic procedures for the preparation of N-biotinoyl-N’-(pent-4-ynoyl)cystamine starting from the coupling of cystamine with pentynoic acid and finally attaching the biotin as a reporter group. The synthesis of the first AdoMet based cofactor containing a cleavable reporter group and appropriate for one-step labeling was developed.

Keywords: adoMet analogs, DNA alkylation, cofactor, methyltransferases

Procedia PDF Downloads 188

Authors: Vineeta Kaushik, Manisha Goel

Abstract:

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: Omar Omar, Yuan Jun, Hong Jinghua, Jin Chuanhong

Abstract:

In this work molybdenum dioxide (MoO2) and sulphur powders are used to grow MoS2 mono layers at elevated temperatures T≥800 °C. Centimetre scale continues thin films with grain size up to 410 µm have been grown using chemical vapour deposition. To our best knowledge, these domains are the largest that have been grown so far. Advantage of our approach is not only because of the high quality films with large domain size one can produce, but also the procedure is potentially less hazardous than other methods tried. The thin films have been characterized using transmission electron microscopy (TEM), atomic force microscopy (AFM) and Raman spectroscopy.

Keywords: molybdenum disulphide (MoS2), monolayers, chemical vapour deposition (CVD), growth and characterization

Procedia PDF Downloads 316