Search results for: lead molecule

Authors: Drissi Mokhtaria, Chouaih Abdelkader, Fodil Hamzaoui

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Our work is about a comparison of experimental and theoretical results of the electron charge density distribution and the electrostatic potential around the M-Nitrophenol Molecule (m-NPH) kwon for its interesting physical characteristics. The molecular experimental results have been obtained from a high-resolution X-ray diffraction study. Theoretical investigations were performed under the Gaussian program using the Density Functional Theory at B3LYP level of theory at 6-31G*. The multipolar model of Hansen and Coppens was used for the experimental electron charge density distribution around the molecule, while we used the DFT methods for the theoretical calculations. The electron charge density obtained in both methods allowed us to find out the different molecular properties such us the electrostatic potential and the dipole moment which were finally subject to a comparison leading to an outcome of a good matching results obtained in both methods.

Keywords: electron charge density, m-nitrophenol, nonlinear optical compound, electrostatic potential, optimized geometric

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Authors: L. Rozumová, J. Seidlerová

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The aim of this paper was to study the sorption properties of a blast furnace sludge used as the sorbent. The sorbent was utilized for reduction of content of lead and zinc ions. Sorbent utilized in this work was obtained from metallurgical industry from process of wet gas treatment in iron production. The blast furnace sludge was characterized by X-Ray diffraction, scanning electron microscopy, and XRFS spectroscopy. Sorption experiments were conducted in batch mode. The sorption of metal ions in the sludge was determined by correlation of adsorption isotherm models. The adsorption of lead and zinc ions was best fitted with Langmuir adsorption isotherms. The adsorption capacity of lead and zinc ions was 53.8 mg.g^-1 and 10.7 mg.g^-1, respectively. The results indicated that blast furnace sludge could be effectively used as secondary material and could be also employed as a low-cost alternative for the removal of heavy metals ions from wastewater.

Keywords: blast furnace sludge, lead, zinc, sorption

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Authors: Shreya Sara Ittycheria, K. C. Sivakumar, Shijulal Nelson Sathi, Priya Srinivas

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hCG, a heterodimer composed of α and β subunits, is a peptide hormone having numerous biological functions. Although hCG is expressed by placenta during pregnancy, ectopic β-hCG secretion is observed in many non-trophoblastic tumors including that of breast. In-vitro and in-vivo studies done in the lab, have proved that BRCA1 defective cancers express β-hCG and when β-hCG is expressed or supplemented, it promotes tumor progression and exhibits resistance to carboplatin and ABT888, in such cancers but not in BRCA1 wild type cancers. In cancer cells, instead of binding to its regular receptor, LH-CGR, β-hCG binds with Transforming Growth Factor Receptor 2 (TGFβRII) and phosphorylates it resulting in faster tumor progression through the Smad signaling pathway. Targeting β-hCG could be a potential therapeutic strategy for managing BRCA1 defective cancers. Here, molecular docking and dynamic simulation studies were done to identify potential small molecule inhibitors against β-hCG as there are currently no such inhibitors reported. The binding sites of TGFβRII on β-hCG were identified from the top 10 predicted complexes from Z Dock. Virtual screening of selected commercially available small molecules from various libraries such as ZINC, NCI and Life Chemicals amounting to a total of 50,025 molecules were done. Four potential small molecule inhibitors were identified, RgcbPs-1, RgcbPs-2, RgcbPs-3 and RgcbPs-4 with binding affinities -60.778 kcal/mol, -45.447 kcal/mol, -65.2268 kcal/mol and -82.040 kcal/mol respectively. Further, 100ns Molecular Dynamics (MD) simulation showed that these molecules form stable complexes with β-hCG. RgcbPs-1 maintains hydrogen bonds with Q54, L52, Q46, C100, G36, C57, C38 residues, RgcbPs-2 maintains hydrogen bonds with A83 residue, RgcbPs-3 maintains hydrogen bonds with C57, Y58, R94, G101 residues and RgcbPs-4 maintains hydrogen bonds with G36, C38, T40, C57, D99, C100, G101 and L104 residues of β-hCG all of which coincide with the TGFβRII binding site on β-hCG. These results show that these two inhibitors could be used either singly or in combination for inhibiting β-hCG from binding to TGFβRII and thereby directly inhibiting the tumorigenesis pathway.

Keywords: β-hCG, breast cancer, dynamic simulations, molecular docking, small molecule inhibitors, virtual screening.

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Authors: J. A. Mayouf, Q. A. Najim, H. S. Al-Bayati

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The concentrations of cadmium and lead in sewage sludge samples were determined by Atomic Absorption Spectrometric Method. Samples of sewage sludge were obtained from three sewage treatment plants localised in Middle Region of Libya (Misrata, Msallata and Tarhünah cities). The results shows that, the mean levels of Cadmium for all regions are ranges from 81 to 123.4 ppm and these values are higher than the limitations for the international standard which are not registered more than 50 ppm (dry weight) in USA, Egypt and the EU countries. While, the lead concentrations are ranged from 8.0 to 189.2 ppm and all values are within the standard limits which graduated between (275–613) ppm.

Keywords: cadmium, lead, sewage, spectrometry

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Authors: Yoonah Lee, Richard Kyung

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With technological advances in the computational biomedical field, the ability to measure neurotransmitters’ chemical imbalances that affect depression and anxiety has been established. By comparing the thermodynamics stability of amino acid supplements, such as glutamine, tyrosine, phe-nylalanine, and methionine, this research analyzes mood-regulating neurotransmitters, amino acid supplements, and antipsychotic substances (ie. Reserpine molecule and CRF complexes) in relation to depression and anxiety and suggests alternative complexes that are low in energy to act as more efficient treatments for mood disorders. To determine a molecule’s thermodynamic stability, this research examines the molecular energy using Avogadro, a software for building virtual molecules and calculating optimized geometry using GAFF (General Amber Force Field) and UFF (Universal Force Field). The molecules, built using Avogadro, is analyzed using their theoretical values and atomic properties.

Keywords: amino acids, anxiety, depression, neurotransmitters

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Authors: Sagheer A. Onaizi

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The adsorption of anionic biosurfactant (surfactin) and anionic synthetic surfactant (sodium dodecylbenzenesulphonate, abbreviated as SDOBS) from phosphate buffer containing high concentrations of co- and counter-ions to the air-buffer interface has been investigated. The self-assembly of the two surfactants at the interface has been monitored through dynamic surface tension measurements. The equilibrium surface pressure-surfactant concentration data in the premicellar region were regressed using Gibbs adsorption equation. The predicted surface saturations for SDOBS and surfactin are and, respectively. The occupied area per an SDOBS molecule at the interface saturation condition is while that occupied by a surfactin molecule is. The surface saturations reported in this work for both surfactants are in a very good agreement with those obtained using expensive techniques such as neutron reflectometry, suggesting that the surface tension measurements coupled with appropriate theoretical analysis could provide useful information comparable to those obtained using highly sophisticated techniques.

Keywords: adsorption, air-liquid interface, biosurfactant, surface tension

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Authors: A. Orlov, V. Rachkov

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The future of Nuclear Energetics is seen in fast reactors with inherent safety working in the closed nuclear fuel cycle. The concept of inherent safety, which lies in deterministic elimination of the most severe accidents due to inherent properties of the reactor rather than through building up engineered barriers, is a cornerstone of success in ensuring safety and economic efficiency of future Nuclear Energetics. The focus of this paper is one of the key elements of inherent safety - the lead coolant of a nuclear reactor. Advantages of lead coolant for reactor application, influence on safety are reviewed. BREST-OD-300 fast reactor, currently being developed in Russia withing the “Proryv” Project utilizes lead coolant and a special set of measures and devices, called technology of lead coolant that ensures safe operation in a wide range of temperatures. Here these technological elements are reviewed, and current progress in their development is discussed.

Keywords: BREST-OD-300. , fast reactor, inherent safety, lead coolant

Procedia PDF Downloads 119

Authors: Messai Amel, Badis Zakaria, Benali-Cherif Nourredine, Dominique Luneaub

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We are interested in molecular polymetallic species having high spin and nuclearities in relation to the field of so call single-molecule magnets (SMMs). The goal is to find a way to synthesis metal clusters which may have application in magnetism and nano sciences. With this purpose, we decided to investigate the coordination chemistry of the Schiff base. Along this way we were able to create cubane-like complexes and elaborate new Single Molecule-Magnets. The idea was to use Schiff base ligands and different metals to generate high nuclear complexes. Complexation of Shiff base with copper (II) has been investigated. Tetra nuclear complex with a cubane like core have been synthesized with (Sciff base), with the same base and cobalt (II) we obtain an other single magnetic complex completely different. In this presentation, we report the synthesis, crystal structure and magnetic properties of the tetranuclear compound (Cu4 L4), and the tetranuclear compound. (Co4L4)

Keywords: cluster-assembled materials, magnetic compounds, Sciff base, cupper, cobalt

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Authors: Malika Foudia, Larbi Zerroual

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The objective of this work is to improve the electrical proprieties of lead-acid battery with the addition of additives in electrolyte and in the cured plates before oxidation. The results showed that the addition of surfactant in sulfuric acid and 3% mineral additive in the cured plates change the morphology and the crystallite size of PAM after oxidation. The discharge capacity increases with the decrease of the crystallite size and the resistance of the active mass. This shows that the addition of mineral additive and the surfactant additive to the PAM, the electrical performance and the cycle life of lead- acid battery are significantly increases.

Keywords: lead-acid battery, additives, positive plate, impedance (EIS).

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Authors: Jineetkumar Gawad, Chandrakant Bonde

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Tuberculosis (TB) is a major worldwide concern whose control has been exacerbated by HIV, the rise of multidrug-resistance (MDR-TB) and extensively drug resistance (XDR-TB) strains of Mycobacterium tuberculosis. The interest for newer and faster acting antitubercular drugs are more remarkable than any time. To search potent compounds is need and challenge for researchers. Here, we tried to design lead for inhibition of Decaprenyl phosphoryl-β-D-ribose 2′-epimerase (DprE1) enzyme. Arabinose is an essential constituent of mycobacterial cell wall. DprE1 is a flavoenzyme that converts decaprenylphosphoryl-D-ribose into decaprenylphosphoryl-2-keto-ribose, which is intermediate in biosynthetic pathway of arabinose. Latter, DprE2 converts keto-ribose into decaprenylphosphoryl-D-arabinose. We had a selection of 23 compounds from azaindole series for computational study, and they were drawn using marvisketch. Ligands were prepared using Maestro molecular modeling interface, Schrodinger, v10.5. Common pharmacophore hypotheses were developed by applying dataset thresholds to yield active and inactive set of compounds. There were 326 hypotheses were developed. On the basis of survival score, ADRRR (Survival Score: 5.453) was selected. Selected pharmacophore hypotheses were subjected to virtual screening results into 1000 hits. Hits were prepared and docked with protein 4KW5 (oxydoreductase inhibitor) was downloaded in .pdb format from RCSB Protein Data Bank. Protein was prepared using protein preparation wizard. Protein was preprocessed, the workspace was analyzed using force field OPLS 2005. Glide grid was generated by picking single atom in molecule. Prepared ligands were docked with prepared protein 4KW5 using Glide docking. After docking, on the basis of glide score top-five compounds were selected, (5223, 5812, 0661, 0662, and 2945) and the glide docking score (-8.928, -8.534, -8.412, -8.411, -8.351) respectively. There were interactions of ligand and protein, specifically HIS 132, LYS 418, TRY 230, ASN 385. Pi-pi stacking was observed in few compounds with basic Imidazo [4,5-b] pyridine ring. We had basic azaindole ring in parent compounds, but after glide docking, we received compounds with Imidazo [4,5-b] pyridine as a basic ring. That might be the new lead in the process of drug discovery.

Keywords: DprE1 inhibitors, in silico drug designing, imidazo [4, 5-b] pyridine, lead, tuberculosis

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Authors: A. Threepanich, S. Youngme, P. Praipipat

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Although ground egg shells had the ability to eliminate lead in water, their efficiency may decrease in a case of contaminating of other cations such as Na⁺, Ca²⁺ in the water. The development of ground egg shells may solve this problem in which metal oxides are a good choice for this case since they have the ability to remove any heavy metals including lead in the water. Therefore, this study attempts to use this advantage for improving ground egg shells for the specific lead removal efficiency in the water. X-ray fluorescence (XRF) technique was used for the chemical element contents analysis of ground egg shells (GES) and ground egg shells with metal oxide (GESM), and Transmission electron microscope (TEM) technique was used to examine the material sizes. The batch test studies were designed to investigate the factor effects on dose (5, 10, 15 grams), pH (5, 7, 9), and settling time (1, 3, 5 hours) for the lead removal efficiency in the water. The XRF analysis results showed GES contained calcium (Ca) 91.41% and Silicon (Si) 4.03% and GESM contained calcium (Ca) 91.41%, Silicon (Si) 4.03%, and Iron (Fe) 3.05%. TEM results confirmed the sizes of GES and GESM in the range of 1-20 nm. The batch test studies showed the best optimum conditions for the lead removal in the water of GES and GESM in dose, pH, and settling time were 10 grams, pH 9, 5 hours and 5 grams, pH 9, 3 hours, respectively. The competing ions (Na⁺ and Ca²⁺) study reported GESM had the higher % lead removal efficiency than GES at 90% and 60%, respectively. Therefore, this result can confirm that adding of metal oxide to ground egg shells helps to improve the lead removal efficiency in the water.

Keywords: nano material, ground egg shells, metal oxide, lead

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Authors: Ece Kök Yetimoğlu, Soner Çubuk, Neşe Taşci, M. Vezir Kahraman

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Lead(II) is one of the most toxic environmental pollutants in the world, due to its high toxicity and non-biodegradability. Lead exposure causes severe risks to human health such as central brain damages, convulsions, kidney damages, and even death. To determine lead(II) in environmental or biological samples, scientists use atomic absorption spectrometry (AAS), inductively coupled plasma mass spectrometry (ICPMS), fluorescence spectrometry and electrochemical techniques. Among these systems the fluorescence spectrometry and fluorescent chemical sensors have attracted considerable attention because of their good selectivity and high sensitivity. The fluorescent polymers usually contain covalently bonded fluorophores. In this study imidazole based UV cured polymeric film was prepared and designed to act as a fluorescence chemo sensor for lead (II) analysis. The optimum conditions such as influence of pH value and time on the fluorescence intensity of the sensor have also been investigated. The sensor was highly sensitive with a detection limit as low as 1.87 × 10−8 mol L-1 and it was successful in the determination of Pb(II) in water samples.

Keywords: fluorescence, lead(II), photopolymerization, polymeric sensor

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Authors: Jui-Chien Hsieh

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Background:12-lead electrocardiography(ECG) is one of frequently-used tools to detect atrial fibrillation (AF), which might degenerate into life-threaten stroke, in clinical Practice. Based on this study, the AF detection by the clinically-used 12-lead ECG device has only 0.73~0.77 positive predictive value (ppv). Objective: It is on great demand to develop a new algorithm to improve the precision of AF detection using 12-lead ECG. Due to the progress on artificial intelligence (AI), we develop an ECG deep model that has the ability to recognize AF patterns and reduce false-positive errors. Methods: In this study, (1) 570-sample 12-lead ECG reports whose computer interpretation by the ECG device was AF were collected as the training dataset. The ECG reports were interpreted by 2 senior cardiologists, and confirmed that the precision of AF detection by the ECG device is 0.73.; (2) 88 12-lead ECG reports whose computer interpretation generated by the ECG device was AF were used as test dataset. Cardiologist confirmed that 68 cases of 88 reports were AF, and others were not AF. The precision of AF detection by ECG device is about 0.77; (3) A parallel 4-layer 1 dimensional convolutional neural network (CNN) was developed to identify AF based on limb-lead ECGs and chest-lead ECGs. Results: The results indicated that this model has better performance on AF detection than traditional computer interpretation of the ECG device in 88 test samples with 0.94 ppv, 0.98 sensitivity, 0.80 specificity. Conclusions: As compared to the clinical ECG device, this AI ECG model promotes the precision of AF detection from 0.77 to 0.94, and can generate impacts on clinical applications.

Keywords: 12-lead ECG, atrial fibrillation, deep learning, convolutional neural network

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Authors: Lydia Andrade, Kumar M. R. Bhat

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Heavy metals, especially lead, is considered to be a multi-organ toxicant. However, such heavy metals, are used in the preparation of traditional medicines. Nagabhasma is one of the traditional medicines. Lead is the metal used in its preparation. Lead is converted into a health beneficial, organometallic compound, when subjected to various traditional methods of purification. Therefore, this study is designed to evaluate the effect of such processed lead in various stages of traditionally prepared Nagabhasma on the histological structure of kidneys. Using the human equivalent doses of Nagabhasma, various stages of its preparation were fed orally for 30 days and 60 days (short term and long term). The treated and untreated rats were then sacrificed for the collection of kidneys. The kidneys were processed for histopathological study. The results show severe changes in the histological structure of kidneys. The animals treated with lead acetate showed changes in the epithelial cells lining the bowman’s capsule. The proximal and distal convoluted tubules were dilated leading to atrophy of their epithelial cells. The amount of inflammatory infiltrates was more in this group. A few groups also showed pockets of inter-tubular hemorrhage. These changes, however, were minimized as the stages progressed form stages 1 to 4 of Nagabhasma preparation. Therefore, it is necessary to stringently monitor the processing of lead acetate during the preparation of Nagabhasma.

Keywords: heavy metals, kidneys, lead acetate, Nagabhasma

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Authors: Jer-Yuh Liu, Je-Chiuan Ye, Jin-Ming Hwang

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Protein kinase C alpha (PKCα) is a key signaling molecule in human cancer development. As a therapeutic strategy, targeting PKCα is difficult because the molecule is ubiquitously expressed in non-malignant cells. PKCα is regulated by the cooperative interaction of the transcription factors myeloid zinc finger 1 (MZF-1) and Ets-like protein-1 (Elk-1) in human cancer cells. By conducting tissue array analysis, herein, we determined the protein expression of MZF-1/Elk-1/PKCα in various cancers. The data show that the expression of MZF-1/Elk-1 is correlated with that of PKCα in hepatocellular carcinoma (HCC), but not in bladder and lung cancers. In addition, the PKCα down-regulation by shRNA Elk-1 was only observed in the HCC SK-Hep-1 cells. Blocking the interaction between MZF-1 and Elk-1 through the transfection of their binding domain MZF-160–72 decreased PKCα expression. This step ultimately depressed the epithelial-mesenchymal transition potential of the HCC cells. These findings could be used to develop an alternative therapeutic strategy for patients with the PKCα-derived HCC.

Keywords: protein kinase C alpha, myeloid zinc finger 1, ets-like protein-1, hepatocellular carcinoma

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Authors: Jyoti Sahu, Vinay A. Juvekar

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Electrolytes are often used to bring about salting-in and salting-out of organic molecules and polymers (e.g. polyethylene glycols/proteins) from the aqueous solutions. For quantification of these phenomena, a thermodynamic model which can accurately predict activity coefficient of electrolyte as a function of temperature is needed. The thermodynamics models available in the literature contain a large number of empirical parameters. These parameters are estimated using lower/upper critical solution temperature of the solution in the electrolyte/organic molecule at different temperatures. Since the number of parameters is large, inaccuracy can bethe creep in during their estimation, which can affect the reliability of prediction beyond the range in which these parameters are estimated. Cloud point of solution is related to its free energy through temperature and composition derivative. Hence, the Cloud point measurement can be used for accurate estimation of the temperature and composition dependence of parameters in the model for free energy. Hence, if we use a two pronged procedure in which we first use cloud point of solution to estimate some of the parameters of the thermodynamic model and determine the rest using osmotic coefficient data, we gain on two counts. First, since the parameters, estimated in each of the two steps, are fewer, we achieve higher accuracy of estimation. The second and more important gain is that the resulting model parameters are more sensitive to temperature. This is crucial when we wish to use the model outside temperatures window within which the parameter estimation is sought. The focus of the present work is to prove this proposition. We have used electrolyte (NaCl/Na2CO3)-water-organic molecule (Iso-propanol/ethanol) as the model system. The model of Robinson-Stokes-Glukauf is modified by incorporating the temperature dependent Flory-Huggins interaction parameters. The Helmholtz free energy expression contains, in addition to electrostatic and translational entropic contributions, three Flory-Huggins pairwise interaction contributions viz., and (w-water, p-polymer, s-salt). These parameters depend both on temperature and concentrations. The concentration dependence is expressed in the form of a quadratic expression involving the volume fractions of the interacting species. The temperature dependence is expressed in the form .To obtain the temperature-dependent interaction parameters for organic molecule-water and electrolyte-water systems, Critical solution temperature of electrolyte -water-organic molecules is measured using cloud point measuring apparatus The temperature and composition dependent interaction parameters for electrolyte-water-organic molecule are estimated through measurement of cloud point of solution. The model is used to estimate critical solution temperature (CST) of electrolyte water-organic molecules solution. We have experimentally determined the critical solution temperature of different compositions of electrolyte-water-organic molecule solution and compared the results with the estimates based on our model. The two sets of values show good agreement. On the other hand when only osmotic coefficients are used for estimation of the free energy model, CST predicted using the resulting model show poor agreement with the experiments. Thus, the importance of the CST data in the estimation of parameters of the thermodynamic model is confirmed through this work.

Keywords: concentrated electrolytes, Debye-Hückel theory, interaction parameters, Robinson-Stokes-Glueckauf model, Flory-Huggins model, critical solution temperature

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Authors: Shokofeh Ebrtahimi

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Let G be the chemical graph of a molecule. The matrix D = [dij ] is called the detour matrix of G, if dij is the length of longest path between atoms i and j. The sum of all entries above the main diagonal of D is called the detour index of G.Chemical graph theory is the topology branch of mathematical chemistry which applies graph theory to mathematical modelling of chemical phenomena.[1] The pioneers of the chemical graph theory are Alexandru Balaban, Ante Graovac, Ivan Gutman, Haruo Hosoya, Milan Randić and Nenad TrinajstićLet G be the chemical graph of a molecule. The matrix D = [dij ] is called the detour matrix of G, if dij is the length of longest path between atoms i and j. The sum of all entries above the main diagonal of D is called the detour index of G. In this paper, a new program for computing the detour index of molecular graphs of nanotubes by heptagons is determineded. Some Conjectures about detour index of Molecular graphs of nanotubes is included.

Keywords: chemical graph, detour matrix, Detour index, carbon nanotube

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Authors: Comfort Adeoye, Anthony Eneji

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Lead pollution by mining, industrial dumping, and other anthropogenic uses are corroding the environment. Efforts being made to control it include physical, chemical and biological methods. The failure of the aforementioned methods are largely due to the fact that they are cumbersome, expensive, and not eco-friendly. Some plant species can be used for remediation of these pollutants. The objective of this work is to investigate the abilities of two native weed species to remediate two lead-polluted soils: a) Battery dumpsite and, (b) Naturally occurring lead mine. Soil samples were taken from the two sites: a) Kumapayi in Ibadan, a battery dumpsite, (b) Zamfara, a natural lead mine. Screen house experiment in Complete Randomized Design (CRD) replicated three times was carried out at I.I.T.A. Unpolluted soils were collected and polluted with various rates of lead concentrations of 0, 0.1, 0.2, and 0.5%. These were planted with weed species. Plant growth parameters were monitored for twelve weeks, after which the plants were harvested. Dry weight and plant uptake of the lead were taken. Analysis of data was carried out using, Genstat, Excel and descriptive statistics. Relative concentration of lead (Pb) in the above and below ground parts of Gomphrena celusoides revealed that a higher amount of Pb is taken up in the root compared with the shoots at different levels of Pb pollution. However, lead uptake at 0.5% > 0.2% > 0.1% > Control. In essence, phytoremediation of Gomphrena is highest at soil pollution of 0.5% and its retention is greater in the root than the shoot.In S. pyramidalis, soil retention ranges from 0.1% > 0.5% > 0.2% > control. Uptake is highest at 0.5% > 0.1% > 0.2 in stem. Uptake in leaves is highest at 0.2%, but none in the 0.5% pollution. Therefore, different plant species exhibited different accumulative mode probably due to their physiological and rooting systems. Gomphrena spp. rooting system is tap root,while that of S.pyramidalis is fibrous.

Keywords: grass, lead, phytoremediation, pollution

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Authors: Ferid Hammami

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The molecular geometries of the possible conformations of pyruvic acid-water complexes (PA-(H₂O)ₙ = 1- 4) have been fully optimized at DFT/B3LYP/6-311G ++ (d, p) levels of calculation. Among several optimized molecular clusters, the most stable molecular arrangements obtained when one, two, three, and four water molecules are hydrogen-bonded to a central pyruvic acid molecule are presented in this paper. Apposite topological and geometrical parameters are considered as primary indicators of H-bond strength. Atoms in molecules (AIM) analysis shows that pyruvic acid can form a ring structure with water, and the molecular structures are stabilized by both strong O-H...O and C-H...O hydrogen bonds. In large clusters, classical O-H...O hydrogen bonds still exist between water molecules, and a cage-like structure is built around some parts of the central molecule of pyruvic acid. The electrostatic potential energy map (MEP) and the HOMO-LUMO molecular orbital (highest occupied molecular orbital-lowest unoccupied molecular orbital) analysis has been performed for all considered complexes.

Keywords: pyruvic acid, PA-water complex, hydrogen bonding, DFT, AIM, MEP, HOMO-LUMO

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Authors: Rakesh Namdeti

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The liquid waste-wastewater- is essentially the water supply of the community after it has been used in a variety of applications. In recent years, heavy metal concentrations, besides other pollutants, have increased to reach dangerous levels for the living environment in many regions. Among the heavy metals, Lead has the most damaging effects on human health. It can enter the human body through the uptake of food (65%), water (20%), and air (15%). In this background, certain low-cost and easily available biosorbent was used and reported in this study. The scope of the present study is to remove Lead from its aqueous solution using Olea EuropaeaResin as biosorbent. The results showed that the biosorption capacity of Olea EuropaeaResin biosorbent was more for Lead removal. The Langmuir, Freundlich, Tempkin, and Dubinin-Radushkevich (D-R) models were used to describe the biosorption equilibrium of Lead Olea EuropaeaResin biosorbent, and the biosorption followed the Langmuir isotherm. The kinetic models showed that the pseudo-second-order rate expression was found to represent well the biosorption data for the biosorbent.

Keywords: novel biosorbent, central composite design, Lead, isotherms, kinetics

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Authors: A. K. Paul, Vinod Kumar

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Lead free magnetoelectric (ME) nanoparticulate (1−x) BNT-BKT-BMgT−x CFO (x = 0, 0.1, 0.2, 0.3) composite films were synthesized using chemical solution deposition method. The X-ray diffraction and transmission electron microscope (TEM) reveal that CFO nanoparticles were well distributed in the matrix of BNT-BKT-BMgT. The nanocomposite films exhibit both good magnetic and ferroelectric properties at room temperature (R-T). It is concluded that the modulation in compositions of piezomagnetic/piezoelectric components plays a fundamental role in the magnetoelectric coupling in these nanoparticulate composite films. These ME composites provide a great opportunity as potential lead-free systems for ME devices.

Keywords: lead free multiferroic, nanocomposite, ferroelectric, ferromagnetic and magneto-electric properties

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Authors: Chadel Meriem, Bensmaine Souhila, Chadel Asma, Bouchikhi Chaima

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The Methylammonium Lead Iodide CH3NH3PbI3 is used in solar cell as an absorber layer since 2009. The efficiencies of these technologies have increased from 3.8% in 2009 to 29.15% in 2019. So, these technologies Methylammonium Lead Iodide is promising for the development of high-performance photovoltaic applications. Due to the high cost of the experimental of the solar cells, researchers have turned to other methods like numerical simulation. In this work, we evaluate and simulate the performance of a CH₃NH₃PbI₃ lead-based perovskite solar cell when the amount of materials of absorber layer is reduced. We show that the reducing of thickness the absorber layer influent on performance of the solar cell. For this study, the one-dimensional simulation program, SCAPS-1D, is used to investigate and analyze the performance of the perovskite solar cell. After optimization, maximum conversion efficiency was achieved with 300 nm in absorber layer.

Keywords: methylammonium lead Iodide, perovskite solar cell, caracteristic J-V, effeciency

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Authors: Mansouri Ouarda, Adbdennour Cherif, Boukarma Ziad

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Environmental and biological monitoring are used for the evaluation of exposure to industrial chemicals, and provide a tool for assessing workers’ exposure to chemicals. The organs or tissues where the first biological effects can be observed with increasing amounts of lead toxicity. This study aims at evaluating the effect of the metal element-trace; lead, on the sex hormones in male workers, exposed to this metal on the level of the manufacturing plant of lead accumulators. The results indicate a significant reduction of the testosterone concentration in exposed workers compared to the control. However, the rate of LH was strongly increased at the individuals exposed to Pb. A significant difference concerning the rate of FSH, the hormone Prolactin and cortisol was recorded. The indicators of the lead poisoning indicate a very highly significant increase in the value of Pbs which vary between (142-796 µg/L) among which 50% of the workers present a high lead poisoning and the value of PPZ which vary between (43-554µg/L). The biochemical parameters show a significant increase in the rate of the créatinine, the urea and the acid urique. The hepatic results show no significant differentiation in the rate of TGO and TGP between both groups of study. However the rates of the enzyme phosphatase alkaline, triglyceride, and cholesterol a significant difference were registered.

Keywords: hormons, parameters, physilogical, Pbs, PPZ

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Authors: Hilary Rutto, Linda Sibali

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In this study, the adsorption of lead and zinc ions from aqueous solutions by modified millet husk has been investigated. The effects of different parameters, such as pH, adsorbent dosage, concentration, temperature, and contact time, have been investigated. The results of the experiments showed that the adsorption of both metal ions increased by increasing pH values up to 11. Adsorption process was initially fast. The adsorption rate decreased then until it reached to equilibrium time of 120 min for both lead and zinc ions. The Langmuir, Freundlich, Dubinin-Radushkevich (D-R), and thermodynamic models (Gibbs free energy) were used to determine the isotherm parameters associated with the adsorption process. The positive values of Gibbs free energy change indicated that reaction is not spontaneous. Experimental data were also evaluated in terms of kinetic characteristics of adsorption, and it was found that adsorption process for both metal ions followed pseudo-first order for zinc and pseudo-second-order for lead.

Keywords: zinc, lead, adsorption, millet husks

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Authors: Amaechi O. Azi, Uche D. Aluge, Lim H. San, Godwin A. Agbo

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This paper is centered on the investigation of mineral deposits in selected locations in Oshiri province in Ebonyi State. Mineral deposits contribute immensely to the economic growth of a society. In researching lead and zinc oxide-bearing sites at Oshiri, geological and geophysical research technique was employed. Petrozenith, Earth Resistivity Meter, and Schlumberger setup were selected to examine the electrical characteristics of the subsurface. To determine the apparent resistivity of the subsurface, five soundings were taken, and the field data were processed using WinResist software. The mudstone, lead-shale, shale-granite, and lateritic topsoil were the four geoelectric strata that were found. The third layer, which corresponds to the shale-lead lithology, has a resistivity value between 211.9 m to 807.7 m at a depth of 25 m. Due to its resistivity levels and geological trend, this layer makes an excellent signature for lead-zinc occurrence. This zone is expected to house deposits of lead and zinc oxide in commercial quantity.

Keywords: Schlumberger, current, resistivity, lithology

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Authors: Virag Vass, Ilona Bereczki, Erzsebet Szabo, Nora Debreczeni, Aniko Borbas, Pal Herczegh, Arpad Tosaki

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Hydrogen sulfide (H₂S) is a toxic gas, but it is produced by certain tissues in a small quantity. According to earlier studies, ibuprofen and H₂S has a protective effect against damaging heart tissue caused by ischemia-reperfusion. Recently, we have been investigating the effect of a new water-soluble H₂S releasing ibuprofen molecule administered after artificially generated ischemia-reperfusion on isolated rat hearts. The H₂S releasing property of the new ibuprofen derivative was investigated in vitro in medium derived from heart endothelial cell isolation at two concentrations. The ex vivo examinations were carried out on rat hearts. Rats were anesthetized with an intraperitoneal injection of ketamine, xylazine, and heparin. After thoracotomy, hearts were excised and placed into ice-cold perfusion buffer. Perfusion of hearts was conducted in Langendorff mode via the cannulated aorta. In our experiments, we studied the dose-effect of the H₂S releasing molecule in Langendorff-perfused hearts with the application of gradually increasing concentration of the compound (0- 20 µM). The H₂S releasing ibuprofen derivative was applied before the ischemia for 10 minutes. H₂S concentration was measured with an H₂S detecting electrochemical sensor from the coronary effluent solution. The 10 µM concentration was chosen for further experiments when the treatment with this solution was occurred after the ischemia. The release of H₂S is occurred by the hydrolyzing enzymes that are present in the heart endothelial cells. The protective effect of the new H₂S releasing ibuprofen molecule can be confirmed by the infarct sizes of hearts using the Triphenyl-tetrazolium chloride (TTC) staining method. Furthermore, we aimed to define the effect of the H₂S releasing ibuprofen derivative on autophagic and apoptotic processes in damaged hearts after investigating the molecular markers of these events by western blotting and immunohistochemistry techniques. Our further studies will include the examination of LC3I/II, p62, Beclin1, caspase-3, and other apoptotic molecules. We hope that confirming the protective effect of new H₂S releasing ibuprofen molecule will open a new possibility for the development of more effective cardioprotective agents with exerting fewer side effects. Acknowledgment: This study was supported by the grants of NKFIH- K-124719 and the European Union and the State of Hungary co- financed by the European Social Fund in the framework of GINOP- 2.3.2-15-2016-00043.

Keywords: autophagy, hydrogen sulfide, ibuprofen, ischemia, reperfusion

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Authors: Hashem Al Argha

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Cerebral Aneurysms are the ballooning and defect that occurs in the arteries of the brain. This ballooning might enlarge in size due to mechanical forces and could lead to rupture and death. Computational Fluid Dynamics has been used in the recent years in creating a link between engineering sciences and medical sciences. In this paper, the effects of mechanical forces on cerebral aneurysms will be studied. Results of this study show that mechanical forces could lead to rupture of the aneurysm and could lead to death. High mechanical forces including stresses up to 1.7 MPa could pop aneurysms and lead to a brain hemorrhage.

Keywords: computational fluid dynamics, numerical, aneurysm, mechanical forces

Procedia PDF Downloads 224

Authors: Vidula Shevade, B. J. Nagare, Sajeev Chacko

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First principles simulation, meaning density functional theory (DFT) calculations with plane waves and pseudopotential, has become a prized technique in condensed matter theory. Nanoparticles (NP) have been known to possess good catalytic activities, especially for molecules such as CO, O₂, etc. Among the metal NPs, Aluminium based NPs are also widely known for their catalytic properties. Aluminium metal is a lightweight, excellent electrical, and thermal abundant chemical element in the earth’s crust. Aluminium NPs, when added to solid rocket fuel, help improve the combustion speed and considerably increase combustion heat and combustion stability. Adding aluminium NPs into normal Al/Al₂O₃ powder improves the sintering processes of the ceramics, with high heat transfer performance, increased density, and enhanced thermal conductivity of the sinter. We used VASP and Gaussian 0₃ package to compute the geometries, electronic structure, and bonding properties of Al₁₂Ni as well as its interaction with O₂ and CO molecules. Several MD simulations were carried out using VASP at various temperatures from which hundreds of structures were optimized, leading to 24 unique structures. These structures were then further optimized through a Gaussian package. The lowest energy structure of Al₁₂Ni has been reported to be a singlet. However, through our extensive search, we found a triplet state to be lower in energy. In our structure, the Ni atom is found to be on the surface, which gives the non-zero magnetic moment. Incidentally, O2 and CO molecules are also triplet in nature, due to which the Al₁₂-Ni cluster is likely to facilitate the oxidation process of the CO molecule. Our results show that the most favourable site for the CO molecule is the Ni atom and that for the O₂ molecule is the Al atom that is nearest to the Ni atom. Al₁₂Ni-O₂ and Al₁₂-Ni-CO structures we extracted using VMD. Al₁₂Ni nanocluster, due to in triplet electronic structure configuration, indicates it to be a potential candidate as a catalyst for oxidation of CO molecules.

Keywords: catalyst, gaussian, nanoparticles, oxidation

Procedia PDF Downloads 70

Authors: Kaniz Roksana, Aluthgun Hewage Shaini, Cheng Zhu

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Lead is environmentally hazardous because it may persist for a long time in soil, water, and air, and it can travel large distances when carried by wind or water. Lead is toxic to many different species of organisms and has the potential to disrupt ecosystem stability. Moreover, lead can contaminate crops and livestock, which can then have an adverse effect on human health. This study was conducted to use the enzyme-induced calcium carbonate precipitation (EICP) technique from soybean crude extract urease along coconut fiber derived biochar’s (CFB) to bioremediate lead. To study the desorption rates of heavy metals from the soil, lead (Pb) was added to the soil at load ratios of 50 and 100 mg/kg. There were five separate treatment soil columns created: control sample, only CFB, only EICP, EICP with 2% (w/w) CFB, and EICP with 4% (w/w) CFB. Laboratory scale experiment demonstrates significant lead removal from soil. The amount of CaCO₃ precipitated in the soil was measured using a gravimetric acid digestion test, which related heavy metal desorption to the amount of precipitated calcium carbonate. These findings were validated using a scanning electron microscope (SEM), which revealed calcium carbonate and lead coprecipitation. As a result, the study reveals that the EICP technique, in conjunction with coconut fiber biochar, could be an efficient alternative in the remediation of heavy metal ion-contaminated soils.

Keywords: enzyme induced calcium carbonate precipitation (EICP), coconut fiber derived biochar’s (CFB), bioremediation, heavy metal

Procedia PDF Downloads 41

Authors: Swati Mishra

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In recent years, there has been an explosion in Gold NanoParticle (GNP) research, with a rapid increase in publications in diverse fields, including imaging, bioengineering, and molecular biology. GNPs exhibit unique physicochemical properties, including surface plasmon resonance (SPR) and bind amine and thiol groups, allowing surface modification and use in biomedical applications. Nanoparticle functionalization is the subject of intense research at present, with rapid progress being made towards developing biocompatible, multi-functional particles. In the present study, the photochemical method has been done to functionalize various-shaped GNPs like nanostars by the molecules like ninhydrin. Ninhydrin is bactericidal, virucidal, fungicidal, antigen-antibody reactive, and used in fingerprint technology in forensics. The GNPs functionalized with ninhydrin efficiently will bind to the amino acids on the target protein, which is of eminent importance during the pandemic, especially where long-term treatments of COVID- 19 bring many side effects of the drugs. The photochemical method is adopted as it provides low thermal load, selective reactivity, selective activation, and controlled radiation in time, space, and energy. The GNPs exhibit their characteristic spectrum, but a distinctly blue or redshift in the peak will be observed after UV irradiation, ensuring efficient ninhydrin binding. Now, the bound ninhydrin in the GNP carrier, upon chemically reacting with any amino acid, will lead to the formation of Rhumann purple. A common method of GNP production includes citrate reduction of Au [III] derivatives such as aurochloric acid (HAuCl4) in water to Au [0] through a one-step synthesis of size-tunable GNPs. The following reagents are prepared to validate the approach. Reagent A solution 1 is0.0175 grams ninhydrin in 5 ml Millipore water Reagent B 30 µl of HAuCl₄.3H₂O in 3 ml of solution 1 Reagent C 1 µl of gold nanostars in 3 ml of solution 1 Reagent D 6 µl of cetrimonium bromide (CTAB) in 3 ml of solution1 ReagentE 1 µl of gold nanostars in 3 ml of ethanol ReagentF 30 µl of HAuCl₄.₃H₂O in 3 ml of ethanol ReagentG 30 µl of HAuCl₄.₃H₂O in 3 ml of solution 2 ReagentH solution 2 is0.0087 grams ninhydrin in 5 ml Millipore water ReagentI 30 µl of HAuCl₄.₃H₂O in 3 ml of water The reagents were irradiated at 254 nm for 15 minutes, followed by their UV Visible spectroscopy. The wavelength was selected based on the one reported for excitation of a similar molecule Pthalimide. It was observed that the solution B and G deviate around 600 nm, while C peaks distinctively at 567.25 nm and 983.9 nm. Though it is tough to say about the chemical reaction happening, butATR-FTIR of reagents will ensure that ninhydrin is not forming Rhumann purple in the absence of amino acids. Therefore, these experiments, we achieved the functionalization of gold nanostars with ninhydrin corroborated by the deviation in the spectrum obtained in a mixture of GNPs and ninhydrin irradiated with UV light. It prepares them as a carrier molecule totake up amino acids for targeted delivery or germicidal action.

Keywords: gold nanostars, ninhydrin, photochemical method, UV visible specgtroscopy

Procedia PDF Downloads 115