Search results for: polar molecule impurities

Authors: Paweł Stączek, Tomasz Plech, Aleksandra Strzelczyk, Katarzyna Dzitko, Monika Wujec, Edyta Kuśmierz, Piotr Paneth, Agata Paneth

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In this contribution, we will describe the inhibitory potency of nine thiosemicarbazide derivatives against bacterial type IIA topoisomerases, their antibacterial profile, and molecular modeling evaluation. We have found that one of the tested compounds, 4-benzoyl-1-(2-methyl-furan-3-ylcarbonyl) thiosemicarbazide, remarkably inhibits the activity of S. aureus DNA gyrase with the IC50 below 5 μM. Besides, this compound displays antibacterial activity on Staphylococcus spp. and E. faecalis at non-cytotoxic concentrations in mammalian cells, with minimal inhibitory concentrations (MICs) values at 25 μg/mL. Based on the enzymatic and molecular modeling studies we propose two factors, i.e. geometry of molecule and hydrophobic/hydrophilic balance as important molecular properties for developing thiosemicarbazide derivatives as potent Staphylococcus aureus DNA gyrase inhibitors.

Keywords: bioactivity, drug design, topoisomerase, molecular modeling

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Authors: S. N. Derrar, M. Sekkal-Rahal

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The Nonlinear optics (NLO) technique is widely used in the field of biological imaging. In fact, grafting biological entities with a high NLO response on tissues and cells enhances the NLO responses of these latter, and ameliorates, consequently, their biological imaging quality. In this optics, we carried out a theoretical study, in the aim of analyzing the peptide bonds created between alanine amino acid and both unnatural amino acids: L-Dopa and Azatryptophan, respectively. Ramachandran plots have been performed for these systems, and their structural parameters have been analyzed. The NLO responses of these peptides have been reported by calculating the first hyperpolarizability values of all the minima found on the plots. The use of such unnatural amino acids as endogenous probing molecules has been investigated through this study. The Density Functional Theory (DFT) has been used for structural properties, while the Second-order Møller-Plesset Perturbation Theory (MP2) has been employed for the NLO calculations.

Keywords: biological imaging, hyperpolarizability, nonlinear optics, probing molecule

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Authors: Rahma Tibigui, Ikram Hadj Said, Rachid Belkada, Dalila Hammoutene

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The vulnerability of industrial facilities is highly concerned with multiple risks from corrosion. The commonly adopted solution is based on the use of organic inhibitors, which are gradually being replaced by environmentally friendly organic inhibitors. In our work, we carried out a quantum chemical study based on the Density Functional Theory (DFT) method at the B3LYP/6-311G (d,p) level of theory. The inhibitory performance of a derivative of the tetrazole molecule has been investigated and reported as a carbon steel-friendly corrosion inhibitor in hydrochloric acid (HCl) medium. The relationship is likely to exist between the molecular structure of this compound as well as its various global reactivity descriptors, and its corrosion inhibition efficiency, which was examined and then discussed. The results show low values of ΔE, which represent strong adsorption of the inhibitor on the steel surface. Moreover, the flat adsorption orientation confirmed the great ability to donate (accept) electrons to (from) steel, fabricating an anchored barrier to prevent steel from corrosion.

Keywords: eco-friendly, corrosion inhibitors, tetrazole, DFT

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Authors: E. A. Alshaafi, A. Prakash

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Oil-water emulsions are commonly encountered in various industrial operations and at different stages of crude oil production and processing. Emulsions are often difficult to track and treat and can cause a number of costly problems which need to be avoided. The characteristics of the emulsion phase can vary with crude composition and types of impurities present in oil. The objectives of this study are the development of ultrasonic techniques to track and characterize emulsion phase generated during production and cleaning of crude oil. The position of emulsion layer is monitored with the help of ultrasonic probes suitably placed in the vessel. The sensitivity of the technique and its potential has been demonstrated based on extensive testing with different oil samples. The technique is also being developed to monitor emulsion phase characteristics such as stability, composition, and droplet size distribution. The ultrasonic parameters recorded are changes in acoustic velocity, signal attenuation and its frequency spectrum. Emulsion has been prepared with light mineral oil sample and the effects of various factors including mixing speed, temperature, surfactant, and solid particles concentrations have been investigated. The applied frequency for ultrasonic waves has been varied from 1 to 5 MHz to carry out a sensitivity analysis. Emulsion droplet structure is observed with optical microscopy and stability is examined by tracking the changes in ultrasonic parameters with time. A model based on ultrasonic attenuation spectroscopy is being developed and tested to track changes in droplet size distribution with time.

Keywords: ultrasonic techniques, emulsion, characterization, droplet size

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Authors: Karen Cilliers, Benedict John Page

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The middle cerebral artery (MCA) is the most complex cerebral artery although few anomalies are found compared to the other cerebral arteries. The branches of the MCA cover a large part of each hemisphere, therefore it is exposed in various operations. Although the segments of the MCA are similarly described by most authors, there is some disagreement on the branching pattern of the MCA. The aim of this study was to review the available literature on the anatomy and variations of the MCA, and to compare this to a pilot study. For the pilot study, 20 hemispheres were perfused with coloured silicone and the MCA was dissected. According to the literature, the two most common branching configurations are the bifurcating and trifurcating patterns. In the pilot study, bifurcation was observed in 19 hemispheres, and in one hemisphere there was no branching (monofurcation). No trifurcation was observed. The most commonly duplicated branch was the anterior parietal artery in 30%, and most commonly absent was the common temporal artery in 65% and the temporal polar artery in 40%. Very few studies describe the origins of the branches of the MCA, therefore a detailed description is given. Middle cerebral artery variations that are occasionally reported in the literature include fenestration, and a duplicated or accessory MCA, although no variations were observed in the pilot study. Aneurysms can frequently be observed at the branching of cerebral vessels, therefore a thorough knowledge of the vascular anatomy is vital. Furthermore, knowledge of possible variations is important since variations can have serious clinical implications.

Keywords: anatomy, anomaly, description, middle cerebral artery, origin, variation

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Authors: Deniz Bozoglu, Deniz Deger, Kemal Ulutas, Sahin Yakut

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In recent years, silica aerogels have attracted great attention due to their outstanding properties, and their wide variety of potential applications such as microelectronics, nuclear and high-energy physics, optics and acoustics, superconductivity, space-physics. Hydrophobic silica aerogels were successfully synthesized in one-step by surface modification at ambient pressure. FT-IR result confirmed that Si-OH groups were successfully converted into hydrophobic and non-polar Si-CH3 groups by surface modification using trimethylchloro silane (TMCS) as co-precursor. Using Alpha-A High-Resolution Dielectric, Conductivity and Impedance Analyzer, AC conductivity of samples were examined at temperature range 293-423 K and measured over frequency range between 1-106 Hz. The characteristic relaxation time decreases with increasing temperature. The AC conductivity follows σ_AC (ω)=σ_t-σ_DC=Aω^s relation at frequencies higher than 10 Hz, and the dominant conduction mechanism is found to obey the Correlated Barrier Hopping (CBH) mechanism. At frequencies lower than 10 Hz, the electrical conduction is found to be in accordance with DC conduction mechanism. The activation energies obtained from AC conductivity results and it was observed two relaxation regions.

Keywords: aerogel, synthesis, dielectric constant, dielectric loss, relaxation time

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Authors: Emine G. Cansu Ergun

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Conjugated system based sensors for selective detection of metal ions have been taking attention during last two decades. Fluorescent sensors are the promising candidates for ion detection due to their high selectivity towards metal ions, and rapid response times. Detection of mercury in an environmenet is important since mercury is a toxic element for human. Beyond the maximum allowable limit, mercury may cause serious problems in human health by spreading into the atmosphere, water and the food chain. In this study, a quinoxaline and 3,4-ethylenedioxy thiophene based donor-acceptor-donor type conjugated molecule used as a fluorescent sensor for detecting the mercury ion in aqueous medium. Among other various cations, existence of mercury resulted in a full quenching of the fluorescence signal. Then, a paper based sensor is constructed and used for mercury detection. As a result it is concluded that the offering sensor is a good candidate for selective mercury detection in aqueous media both in solution and paper based forms.

Keywords: Conjugated molecules , fluorescence quenching, metal ion detection , sensors

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Authors: Ben Yahia Nouha, Harris Chris, Sebei Abdelaziz, Boussen Slim, Chaabani Fredj

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The present work has set itself the objective of studying non-detritic siliceous rocks of the extreme northwest Tunisia. It aims to examine the origin and their sedimentary depositional environment based on mineralogical and geochemical characteristics. The different sections were located in the area of Babouch and the area of Tabarka. The collected samples were subjected to mineralogical and geochemical characterization using different analytical methods: X-ray diffraction (XRD), geochemical analysis (ICP- AES), isotopic geochemistry (δ18O), to assess their suitability for industrial use. X-ray powder diffraction of the pure siliceous rock indicates quartz as the major mineral, with the total lack of amorphous silica. Trace impurities, such as carbonate and clay minerals, are concealed in the analytical results. The petrographic examination revealed allowed us to deduce that this rock was deriving from tests of siliceous organisms (the radiolarians). The chemical composition shows that SiO2, Al2O3, and Fe2O3 represent the most abundant oxides. The other oxides are present in negligible quantities. Geochemical data support a biogenic and non-hydrothermal origin of babouchite silica. Oxygen isotopic has shown that babouchites were formed in an environment with a high temperature ranging from 56 °C to 73 °C.

Keywords: biogenic silica, babouchite formation, XRD, chemical analysis, oxygen isotopic, northwest tunisia

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Authors: Negar Mesgara, Laleh Maleknia

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In this paper, electrospun CdTe quantum dot / nylon-6 nanofiber mats were successfully prepared. The nanofiber mats were characterized by FE-SEM, XRD and EDX analyses. The results revealed that fibers in different distinct sizes (nano and subnano scale) were obtained with the electrospinning parameters. The phenomenon of ‘on ‘ and ‘off ‘ luminescence intermittency (blinking) of CdTe QDs in nylon-6 was investigated by single-molecule optical microscopy, and we identified that the intermittencies of single QDs were correlated with the interaction of water molecules absorbed on the QD surface. The ‘off’ times, the interval between adjacent ‘on’ states, remained essentially unaffected with an increase in excitation intensity. In the case of ‘on’ time distribution, power law behavior with an exponential cutoff tail is observed at longer time scales. These observations indicate that the luminescence blinking statistics of water-soluble single CdTe QDs is significantly dependent on the aqueous environment, which is interpreted in terms of passivation of the surface trap states of QDs.

Keywords: electrospinning, CdTe quantum dots, Nylon-6, Nanocomposite

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Authors: Khusboo Agrawal, S. Saraf

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Quercetin, a flavonol provides a cellular protection against UV induced oxidative damages due to its excellent free radical scavenging activity and direct pro-apoptopic effect on tumor cells. However, its topical use is limited due to its unfavorable physicochemical properties. The present study was aimed to evaluate the potential of mesoporous silica nanoparticles as topical carrier system for quercetin delivery. Complexes of quercetin with mesoporous silica was prepared with different weight ratios and characterized by thermo gravimetric analysis, X-ray diffraction, high resolution TEM, FT-IR spectroscopy, zeta potential measurements and differential scanning calorimetry The protective effect of this vehicle on UV-induced degradation of the quercetin was investigated revealing a certain positive influence of the inclusion on the photostability over time. Epidermal accumulation and transdermal permeation of this molecule were ex vivo evaluated by using Franz diffusion cells. The immobilization of Quercetin in mesoporous silica nanoparticles (MSNs) increased the stability without undermining the antioxidant efficacy.

Keywords: cancer, MSNs, quercetin, topical delivery

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Authors: Yomna Ibrahim El-Gazzar, Hussien Ibrahim El-Subbagh, Hanan Hanaa Georgey, Ghada S. Hassan Hassan

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Dihydrofolate reductase (DHFR) is an enzyme that has pivotal importance in biochemistry and medicinal chemistry. It catalyzes the reduction of dihydrofolate to tetrahydrofolate and intimately couples with thymidylate synthase. Thymidylate synthase is a crucial enzyme that catalyzes the reductive methylation of (dUMP) to (dTMP) utilizing N5, N10-methylenetetrahydrofolate as a cofactor. A new series of 2-substituted thio-quinazolin-4-one analogs was designed that possessed electron withdrawing or donating functional groups (Cl or OCH3) at position 6- or 7-, 4-methoxyphenyl function at position 3-.The thiol function is used to connect to either 1,2,4-triazole, or 1,3,4-thiadiazole via a methylene bridge. Most of the functional groups designed to be accommodated on the quinazoline ring such as thioether, alkyl to increase lipid solubility of polar compounds, a character very much needed in the nonclassical DHFR inhibitors. The target compounds were verified with spectral data and elemental analysis. DHFR inhibitions, as well as antitumor activity, were applied on three cell lines (MCF-7, CACO-2, HEPG-2).

Keywords: nonclassical antifolates, DHFR Inhibitors, antitumor activity, quinazoline ring

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Authors: Esma Kocaoglu, Oktay Talaz, Huseyin Cavdar, Murat Senturk, Deniz Eki̇nci̇

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Glutathione reductase (GR) is a crucial antioxidant enzyme which is responsible for the maintenance of the antioxidant GSH (glutathione) molecule. Antimalarial effects of some chemical molecules are attributed to their inhibition of GR; thus inhibitors of this enzyme are expected to be promising candidates for the treatment of malaria. In this work, GR inhibitory properties of N-Methylpyrrole derivatives are reported. Firstly, GR was purified by means of affinity chromatography using 2’,5’-ADP-Sepharose 4B as ligand. Enzymatic activity was measured by Beutler’s method. Synthesis of the compounds was approved by thin layer chromatography and column chromatography. Different inhibitor concentrations were used and all compounds were tested in triplicate at each concentration used. It was found that all compounds have better inhibitory activity than the strong GR inhibitor N,N-bis(2-chloroethyl)-N-nitrosourea, especially three molecules, 8m, 8n, and 8q, are the best among them with low micromolar I₅₀ values. Findings of our study indicate that these Schiff base derivatives are strong GR inhibitors which can be used as leads for designation of novel antimalaria candidates.

Keywords: glutathione reductase, antimalaria, inhibitor, enzyme

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Authors: Javed Iqbal

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The growing need for energy by the human society and depletion of conventional energy sources demands a renewable, safe, infinite, low-cost and omnipresent energy source. One of the most suitable ways to solve the foreseeable world’s energy crisis is to use the power of the sun. Photovoltaic devices are especially of wide interest as they can convert solar energy to electricity. Recently the best performing solar cells are silicon-based cells. However, silicon cells are expensive, rigid in structure and have a large timeline for the payback of cost and electricity. Organic photovoltaic cells are cheap, flexible and can be manufactured in a continuous process. Therefore, organic photovoltaic cells are an extremely favorable replacement. Organic photovoltaic cells utilize sunlight as energy and convert it into electricity through the use of conductive polymers/ small molecules to separate electrons and electron holes. A major challenge for these new organic photovoltaic cells is the efficiency, which is low compared with the traditional silicon solar cells. To overcome this challenge, usually two straightforward strategies have been considered: (1) reducing the band-gap of molecular donors to broaden the absorption range, which results in higher short circuit current density (JSC) of devices, and (2) lowering the highest occupied molecular orbital (HOMO) energy of molecular donors so as to increase the open-circuit voltage (VOC) of applications devices.8 Keeping in mind the cost of chemicals it is hard to try many materials on test basis. The best way is to find the suitable material in the bulk. For this purpose, we use computational approach to design molecules based on our organic chemistry knowledge and determine their physical and electronic properties. In this study, we did DFT calculations with different options to get high open circuit voltage and after getting suitable data from calculation we finally did synthesis of a novel D–π–A–π–D type low band-gap small molecular donor material (ZOPTAN-TPA). The Aarylene vinylene based bis(arylhalide) unit containing a cyanostilbene unit acts as a low-band- gap electron-accepting block, and is coupled with triphenylamine as electron-donating blocks groups. The motivation for choosing triphenylamine (TPA) as capped donor was attributed to its important role in stabilizing the separated hole from an exciton and thus improving the hole-transporting properties of the hole carrier.3 A π-bridge (thiophene) is inserted between the donor and acceptor unit to reduce the steric hindrance between the donor and acceptor units and to improve the planarity of the molecule. The ZOPTAN-TPA molecule features a low HOMO level of 5.2 eV and an optical energy gap of 2.1 eV. Champion OSCs based on a solution-processed and non-annealed active-material blend of [6,6]-phenyl-C61-butyric acid methyl ester (PCBM) and ZOPTAN-TPA in a mass ratio of 2:1 exhibits a power conversion efficiency of 1.9 % and a high open-circuit voltage of over 1.0 V.

Keywords: high open circuit voltage, donor, triphenylamine, organic solar cells

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Authors: S. Totong, P. Daorattanachai, N. Laosiripojana

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Lignin depolymerization into phenolic-based chemicals is an interesting process for utilizing and upgrading a benefit and value of lignin. In this study, the depolymerization reaction was performed to convert alkaline lignin into smaller molecule compounds. Fumed SiO₂ was used as a catalyst to improve catalytic activity in lignin decomposition. The important parameters in depolymerization process (i.e., reaction temperature, reaction time, etc.) were also investigated. In addition, gas chromatography with mass spectrometry (GC-MS), flame-ironized detector (GC-FID), and Fourier transform infrared spectroscopy (FT-IR) were used to analyze and characterize the lignin products. It was found that fumed SiO₂ catalyst led the good catalytic activity in lignin depolymerization. The main products from catalytic depolymerization were guaiacol, syringol, vanillin, and phenols. Additionally, metal supported on fumed SiO₂ such as Cu/SiO₂ and Ni/SiO₂ increased the catalyst activity in terms of phenolic products yield.

Keywords: alkaline lignin, catalytic, depolymerization, fumed SiO₂, phenolic-based chemicals

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Authors: Reira Kinoshita, Shin'ichi Ishimaru

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Vapochromism is a type of chromism in which the color of a substance changes when it is exposed to the vapor of volatile materials, and has been investigated for the application of chemical sensors for volatile organic compounds causing sick building syndrome and health hazards in workspaces. We synthesized intercalation compounds of 3,3',5,5'-tetramethylbenzidine (TMB), and tetrasilisicfluormica (TSFM) by the commonly used cation-exchange method with the cation ratio TMB²⁺/CEC of TSFM = 1.0, 2.0, 2.7 and 5.4 to investigate the vapochromism of these materials. The obtained samples were characterized by powder XRD, XRF, TG-DTA, N₂ adsorption, and SEM. Vapochromism was measured for each sample under a controlled atmosphere by a handy reflectance spectrometer directly from the outside of the glass sample tubes. The color was yellow for all specimens vacuum-dried at 50 °C, but it turned green under H₂O vapor exposure for the samples with TMB²⁺/CEC = 2.0, 2.7, and 5.4 and blue under acetonitrile vapor for all cation ratios. Especially the sample TMB²⁺/CEC = 2.0 showed clear chromism both for water and acetonitrile. On the other hand, no clear color change was observed for vapors of alcohols, acetone, and non-polar solvents. From these results, this material can be expected to apply for easy detection of humidity and acetonitrile vapor in the environment.

Keywords: chemical sensor, intercalation compound, tetramethylbenzidine, tetrasilisicfluormica, vapochromism, volatile organic compounds

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Authors: Siamak Eskandari, Neda Ebadi

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After discovering and using Freon as refrigerant in refrigerators and air conditioners, researchers have been working hard to minimize massive environmental damage caused by this type of systems, including ozone depletion, heat production, and urban warming. However, there is a growing concern for global warming and climate change and its impacts on climates. Although gas air conditioners can provide comfort in short term, there are long-term consequences and effects, including global warming, polar ice melting, sea level rising, rising sea surface temperatures, reduction in seasonal precipitation, tropical storms, and drought. In this theoretical and practical study, Peltier electronic chip was used with no gas in the structure and operation. In fact, cooling and heating are based on bipolar electronics. With an innovative method, Peltier air conditioners provide cooling in warm seasons and heating in cold seasons in buildings. Such a system prevents ambient warming. The problem of air circulation between high buildings in large cities and draught will be considerably resolved through the use of the silent fan in the system. In addition, the system is designed and developed in accordance with international standards such as LEED and Energy Star.

Keywords: energy, Building cooling and heating, peltier, leed, energy star

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Authors: R. Fernandez-Saavedra, M. B. Gomez-Mancebo, D. Gomez-Briceno

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The gradual corrosion of PWR (Pressurized Water Reactor) feedwater, condensate and drain systems results in the inevitable liberation of corrosion products, principally metallic oxides, to the secondary circuit. In addition, other contaminants and impurities are introduced into the makeup water, auxiliary feedwater and by condenser leaks. All these compounds circulating in the secondary flow can eventually be transported to steam generators and be transformed into deposits on their surfaces. Deposits that accumulate on the tube sheet are known as sludge piles and when they consolidate and harden become into hard sludge. Hard sludge is especially detrimental because it favors tube deformation or denting at the top of tube sheet and further stress corrosion cracking (SCC). These failures affect the efficiency of nuclear power plants. In a recent work, a model for the formation and consolidation of hard sludge has been formulated, highlighting the influence of aluminum and silicon compounds in the initial formation of hard sludge. In this work, an experimental study has been performed in order to get a deeper understanding of the behavior of Al and Si species in hard sludge formation and consolidation. For this purpose, the key components of hard sludge (magnetite, aluminum and/or silicon sources) have been isothermally autoclaved in representative secondary circuit conditions during one week, and the resulting products have been chemically and structurally characterized by XRF and XRD techniques, respectively.

Keywords: consolidation, hard sludge, secondary circuit, steam generator

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Authors: Lijuan Li

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Nitric oxide (NO) has become a fascinating entity in biological chemistry over the past few years. It is a gaseous lipophilic radical molecule that plays important roles in several physiological and pathophysiological processes in mammals, including activating the immune response, serving as a neurotransmitter, regulating the cardiovascular system, and acting as an endothelium-derived relaxing factor. NO functions in eukaryotes both as a signal molecule at nanomolar concentrations and as a cytotoxic agent at micromolar concentrations. The latter arises from the ability of NO to react readily with a variety of cellular targets leading to thiol S-nitrosation, amino acid N-nitrosation, and nitrosative DNA damage. Nitric oxide can readily bind to metals to give metal-nitrosyl (M-NO) complexes. Some of these species are known to play roles in biological NO storage and transport. These complexes have different biological, photochemical, or spectroscopic properties due to distinctive structural features. These recent discoveries have spawned a great interest in the development of transition metal complexes containing NO, particularly its iron complexes that are central to the role of nitric oxide in the body. Spectroscopic evidence would appear to implicate species of “Fe(NO)2+” type in a variety of processes ranging from polymerization, carcinogenesis, to nitric oxide stores. Our research focuses on isolation and structural studies of non-heme iron nitrosyls that mimic biologically active compounds and can potentially be used for anticancer drug therapy. We have shown that reactions between Fe(NO)2(CO)2 and a series of imidazoles generated new non-heme iron nitrosyls of the form Fe(NO)2(L)2 [L = imidazole, 1-methylimidazole, 4-methylimidazole, benzimidazole, 5,6-dimethylbenzimidazole, and L-histidine] and a tetrameric cluster of [Fe(NO)2(L)]4 (L=Im, 4-MeIm, BzIm, and Me2BzIm), resulted from the interactions of Fe(NO)2 with a series of substituted imidazoles was prepared. Recently, a series of sulfur bridged iron di nitrosyl complexes with the general formula of [Fe(µ-RS)(NO)2]2 (R = n-Pr, t-Bu, 6-methyl-2-pyridyl, and 4,6-dimethyl-2-pyrimidyl), were synthesized by the reaction of Fe(NO)2(CO)2 with thiols or thiolates. Their structures and properties were studied by IR, UV-vis, 1H-NMR, EPR, electrochemistry, X-ray diffraction analysis and DFT calculations. IR spectra of these complexes display one weak and two strong NO stretching frequencies (νNO) in solution, but only two strong νNO in solid. DFT calculations suggest that two spatial isomers of these complexes bear 3 Kcal energy difference in solution. The paramagnetic complexes [Fe2(µ-RS)2(NO)4]-, have also been investigated by EPR spectroscopy. Interestingly, the EPR spectra of complexes exhibit an isotropic signal of g = 1.998 - 2.004 without hyperfine splitting. The observations are consistent with the results of calculations, which reveal that the unpaired electron dominantly delocalize over the two sulfur and two iron atoms. The difference of the g values between the reduced form of iron-sulfur clusters and the typical monomeric di nitrosyl iron complexes is explained, for the first time, by of the difference in unpaired electron distributions between the two types of complexes, which provides the theoretical basis for the use of g value as a spectroscopic tool to differentiate these biologically active complexes.

Keywords: di nitrosyl iron complex, metal nitrosyl, non-heme iron, nitric oxide

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Authors: Angelo Lanzilotto, Martin Kuss-Petermann, Catherine E. Housecroft, Edwin C. Constable, Oliver S. Wenger

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We recently described the synthesis of a new tetraphenylporphyrinatozinc(II)-conjugated 2,2':6',6"-terpyridine (1) in which the tpy domain enables the molecule to act as a metalloligand. The synthetic route to 1 has been optimized, the importance of selecting a particular sequence of synthetic steps will be discussed. Three homoleptic complexes have been prepared, [Zn(1)₂]²⁺, [Fe(1)₂]²⁺ and [Ru(1)₂]²⁺, and have been isolated as the hexafluoridophosphate salts. Spectroelectrochemical measurements have been performed and the spectral changes ascribed to redox processes are partitioned on either the porphyrin or the terpyridine units. Compound 1 undergoes a reversible one-electron oxidation/reduction. The removal/gain of a second electron leads to a further irreversible chemical transformation. For the homoleptic [M(1)₂]²⁺ complexes, a suitable potential can be chosen at which both the oxidation and the reduction of the {ZnTPP} core are reversible. When the homoleptic complex contains a redox active metal such as Fe or Ru, spectroelectrochemistry has been used to investigate the metal to ligand charge transfer (MLCT) transition. The latter is sensitive to the oxidation state of the metal, and electrochemical oxidation of the metal center suppresses it. Detailed spectroelectrochemical studies will be presented.

Keywords: homoleptic complexes, spectroelectrochemistry, tetraphenylporphyrinatozinc(II), 2, 2':6', 6"-terpyridine

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Authors: Kriengsak Damampai, Skulrat Pichaiyut, Amit Das, Charoen Nacason

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The curing of epoxidized natural rubber (ENR) was performed by using metal ions (Ferric chloride, FeCl₃). Two different mole% of epoxide were used there are 25 mole% (ENR-25) and 50 mole% (ENR-50) epoxizied natural rubber. The main aim of this work was investigated the influence of metal ions on the coordination reaction of epoxidized natural rubber. Also, cure characteristics and mechanical properties of the rubber compounds were investigated. It was found that the ENR-50 compounds indicated superior modulus and tensile strength than the ENR-25 compounds. This was attributed to higher the cross-linking in the rubber via coordination linkages between the oxidation groups in ENR molecule and FeCl₃of metal ions. Various quantities of FeCl3 were also investigated. It is seen that the ENR-25 and 50 mole% compounds with FeCl₃ of more than 3 mmol exhibited higher modulus and tensile strength compare to the pure ENR. Furthermore, the FTIR spectra was used to confirm the cross-linked of ENR with FeCl₃.

Keywords: Epoxidized natural rubber, Ferric chloride, cross-linking, Coordination

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Authors: Zair Mohammed El Amine, Chemouri Hafida, Derbal Habak Hassina

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Organic photovoltaic cells are electronic devices that convert sunlight into electricity. To this end, the number of studies on organic photovoltaic cells (OVCs) is growing, and this trend is expected to continue. Computational studies are still needed to verify and prove the capability of CVOs, specifically the nanometer molecule PCBM, based on successful experimental results. In this paper, we present a theoretical and computational investigation of PCBM and PC71BM derivatives using the DFT method. On this basis, we employ independent and time-dependent density theories. HOMO, LUMO and GAPH-L energies, ionization potentials and electronic affinity are determined and found to be in agreement with experiments. Using DFT theory based on B3LYP and M062X methods with bases 6-31G (d,p) and 6-311G (d), calculations show that the most efficient acceptors are presented in the group of PC71BM derivatives and are in substantial agreement with experiments. The geometries of the structures are optimized by Gaussian 09.

Keywords: PCBM, P3HT, organic cell solar, DFT, TD-DFT

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Authors: Eduardo Martínez González, Mousumi Dey, Pekka Peljo

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Transitioning to a renewable energy model is inevitable owing to the effects of climate change. These energies are aimed at sustainability and a positive impact on the environment, but they are intermittent energies; their connection to the electrical grid depends on creating long-term, efficient, and low-cost energy storage devices. Redox flow batteries are attractive technologies to address this problem, as they store energy in solution through external tanks known as posolyte (solution to storage positive charge) and negolyte (solution to storage negative charge). During the charging process of the device, the posolyte and negolyte solutions are pumped into an electrochemical cell (which has the anode and cathode separated by an ionic membrane), where they undergo oxidation and reduction reactions at electrodes, respectively. The electrogenerated species should be stable and diffuse into the bulk solution. It has been possible to connect gigantic redox flow batteries to the electrical grid. However, the devices created do not fit with the sustainability criteria since their electroactive material consists of vanadium (material scarce and expensive) solutions dissolved in an acidic medium (e.g., 9 mol L-1 of H₂SO₄) that is highly corrosive; so, work is being done on the design of organic-electroactive electrolytes (posolytes and nogolytes) for their operation at different pH values, including neutral medium. As a main characteristic, negolyte species should have low reduction potential values, while the reverse is true for the oxidation process of posolytes. A wide variety of negolytes that store 1 and up to 2 electrons per molecule (in aqueous medium) have been publised. Gallocyanine compound was recently introduced as an electroactive material for developing alkaline flow battery negolytes. The system can storage two electrons per molecule, but its unexpectedly low water solubility was improved with an amino sulphonic acid additive. The cycling stability of and improved gallocyanine electrolyte was demonstrated by operating a flow battery cell (pairing the system to a posolyte composed of ferri/ferrocyanide solution) outside a glovebox. We also discovered that the additive improves the solubility of gallocyanine, but there is a kinetic price to pay for this advantage. Therefore, in this work, the effect of different amino sulphonic acid derivatives on the kinetics and solubility of gallocyanine compound was studied at alkaline solutions. The additive providing a faster electron transfer rate and high solubility was tested in a flow battery cell. An aqueous organic flow battery electrolyte working outside a glovebox with 15 mAhL-1 will be discussed. Acknowledgments: To Bi3BoostFlowBat Project (2021-2025), funded by the European Research Concil. For support with infrastructure, reagents, and a postdoctoral fellowship to Dr. Martínez-González.

Keywords: alkaline flow battery, gallocyanine electroactive material, amine-sulphonic acid additives, improved solubility

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Authors: Abbaas I. Kareem, H. Nikraz

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The use of recycled concrete aggregates (RCAs) in hot-mix asphalt (HMA) production could ease natural aggregate shortage and maintain sustainability in modern societies. However, it was the attached cement mortar and other impurities that make the RCAs behave differently than high-quality aggregates. Therefore, different upgrading treatments were suggested to enhance its properties before being used in HMA production. Disappointedly, some of these treatments had caused degradation to some RCA properties. In order to avoid degradation, a coating technique is developed. This technique is based on combining of two main treatments, so it is named as double coating technique (DCT). Dosages of 0%, 20%, 40% and 60% uncoated RCA, RCA coated with Cement Slag Paste (CSP), and Double Coated Recycled Concrete Aggregates (DCRCAs) in place of granite aggregates were evaluated. The results indicated that the DCT improves strength and reduces water absorption of the DCRCAs compared with uncoated RCAs and RCA coated with CSP. In addition, the DCRCA asphalt mixtures exhibit stability values higher than those obtained for mixes made with granite aggregates, uncoated RCAs and RCAs coated with CSP. Also, the DCRCA asphalt mixtures require less bitumen to achieve the optimum bitumen content (OBC) than those manufactured with uncoated RCA and RCA-coated with CSP. Although the results obtained were encouraging, more testing is required in order to examine the effect of the DCT on performance properties of DCRCA- asphalt mixtures such as rutting and fatigue.

Keywords: aggregate crashed value, double coating technique, hot mix asphalt, Marshall parameters, recycled concrete aggregates

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Authors: Peter Joseph Basil Morris, Chhabi Nigam, S. Ramakrishnan, P. Radhakrishna

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This paper brings out the analysis of the airborne Synthetic Aperture Radar (SAR) data using the Range Migration Algorithm (RMA) for the spotlight mode of operation. Unlike in polar format algorithm (PFA), space-variant defocusing and geometric distortion effects are mitigated in RMA since it does not assume that the illuminating wave-fronts are planar. This facilitates the use of RMA for imaging scenarios involving severe differential range curvatures enabling the imaging of larger scenes at fine resolution and at shorter ranges with low center frequencies. The RMA algorithm for the spotlight mode of SAR is analyzed in this paper using the airborne data. Pre-processing operations viz: - range de-skew and motion compensation to a line are performed on the raw data before being fed to the RMA component. Various stages of the RMA viz:- 2D Matched Filtering, Along Track Fourier Transform and Slot Interpolation are analyzed to find the performance limits and the dependence of the imaging geometry on the resolution of the final image. The ability of RMA to compensate for severe differential range curvatures in the two-dimensional spatial frequency domain are also illustrated in this paper.

Keywords: range migration algorithm, spotlight SAR, synthetic aperture radar, matched filtering, slot interpolation

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Authors: Dicky Eka Putra, S. P. Nadia Chairunissa, Lidia Paramita, Roza Hartati, Ice Yolanda Puri

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Background: Soy bean and the products such as tofu, tempeh and soy milk are famous in the community. Moreover, another product is tofu flour which is not familiar in Indonesia yet and it is well known as Okara. There are massive differences of energy, protein and carbohydrate between them which is know as good for protein sources as well. Unfortunately, it is seldom used as food variety. Basically, it can be benefit in order to create many products for example cakes, snacks and some desserts. Aim: the study was in order to promote the benefit of tofu flour as school feeding of elementary school and baby porridge and also to compare the nutrient. Method: Soy pulp was filtered and steamed approximately 30 minutes. Then, it was put at a plate under sunrise or barked on the oven for 10 hours at 800C. When it have dried and milling and tofu flour is ready to be used. Result: Tofu flour could be used as substitute of flour and rice flour when people want to cook some foods. In addition, some references said that soy bean is good for a specific remedy for the proper functioning of the heart, liver, kidneys, stomach, and bowels, constipation, as a stimulant for the lungs, for eradication of poison from the system, improving the complexion by cleaning the skin of impurities, and stimulating the growth and appearance of the hair. Discussion: Comparing between soy bean, tofu and tofu flour which has difference amount of nutrients. For example energy 382 kcal, 79 kcal and 393 kcal respectively and also protein 30.2 kcal, 7.8 kcal, and 17.4 kcal. In addition, carbohydrate of soy pulp was high than soy bean and tofu (30.1 kcal). Finally, local should replace flour, rice and gelatin rice flour with tofu flour.

Keywords: tofu flour, protein, soy bean, school feeding

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Authors: Parvaneh Hajeb, Shahram Shakibazadeh, Md. Zaidul Islam Sarker

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High-quality fish oil for human consumption requires low levels of toxic elements. The aim of this study was to develop a method to extract oil from fish wastes with the least toxic elements contamination. Supercritical fluid extraction (SFE) was applied to detoxify fish oils from toxic elements. The SFE unit used consisted of an intelligent HPLC pump equipped with a cooling jacket to deliver CO2. The freeze-dried fish waste sample was extracted by heating in a column oven. Under supercritical conditions, the oil dissolved in CO2 was separated from the supercritical phase using pressure reduction. The SFE parameters (pressure, temperature, CO2 flow rate, and extraction time) were optimized using response surface methodology (RSM) to extract the highest levels of toxic elements. The results showed that toxic elements in fish oil can be reduced using supercritical CO2 at optimum pressure 40 MPa, temperature 61 ºC, CO2 flow rate 3.8 MPa, and extraction time 4.25 hr. There were significant reductions in the mercury (98.2%), cadmium (98.9%), arsenic (96%), and lead contents (99.2%) of the fish oil. The fish oil extracted using this method contained elements at levels that were much lower than the accepted limits of 0.1 μg/g. The reduction of toxic elements using the SFE method was more efficient than that of the conventional methods due to the high selectivity of supercritical CO2 for non-polar compounds.

Keywords: food safety, toxic elements, fish oil, supercritical carbon dioxide

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Authors: Setareh Shekarsaraei, Marjan Moridi, Nasser L. Hadipour

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In this study, nuclear magnetic resonance spectroscopy and nuclear quadrupole resonance spectroscopy parameters of 14N (Nitrogen in imidazole ring) in N–H…O hydrogen bonding for Histidine hydrochloride monohydrate were calculated via density functional theory. We considered a five-molecule model system of Histidine hydrochloride monohydrate. Also, we examined the trends of environmental effect on hydrogen bonds as well as cooperativity. The functional used in this research is M06-2X which is a good functional and the obtained results have shown good agreement with experimental data. This functional was applied to calculate the NMR and NQR parameters. Some correlations among NBO parameters, NMR, and NQR parameters have been studied which have shown the existence of strong correlations among them. Furthermore, the geometry optimization has been performed using M062X/6-31++G(d,p) method. In addition, in order to study cooperativity and changes in structural parameters, along with increase in cluster size, natural bond orbitals have been employed.

Keywords: hydrogen bonding, density functional theory (DFT), natural bond orbitals (NBO), cooperativity effect

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Authors: V. K. Lamba, Abhinandan Bharti

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We investigate the electronic transport properties across the graphene/ pentacene and gold/pentacene interface. Further, we studied the effect of ripples/bends in pentacene using NEGF-DFT approach. Current transport across the pentacene/graphene interface is found to be remarkably different from transport across pentacene/Gold interfaces. We found that current across these interfaces could be accurately modeled by a combination of thermionic and Poole–Frenkel emission. Further, the degree of bend or degrees of the curve formed during ripple formation strongly change the optimized geometric structures, charge distributions, energy bands, and DOS. The misorientation and hybridization of carbon orbitals are associated with a variation in bond lengths and carrier densities, and are the causes of the dramatic changes in the electronic structure during ripple formation. The electrical conductivity decreases with increase in curvature during ripple formation or due to bending of pentacene molecule and a decrease in conductivity is directly proportional to the increase in curvature angle and given by quadratic relation.

Keywords: hetero-junction, grapheme, NEGF-DFT, pentacene, gold/pentacene

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Authors: Yana Gorina, Olga Lopatina, Elina Tsigeman, Larisa Mararitsa

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The ability to act in concert with others, the so-called sensorimotor synchronisation, is a fundamental human ability that underlies successful interpersonal coordination. The manifestation of accuracy and plasticity in synchronisation is an adaptive aspect of interaction with the environment, as well as the ability to predict upcoming actions and behaviour of others. The ability to temporarily coordinate one’s actions with a predictable external event is manifested in such types of social behaviour as a synchronised group dance to music played live by an orchestra, group sports (rowing, swimming, etc.), synchronised actions of surgeons during an operation, applause from an admiring audience, walking rhythms, etc. Both our body and mind are involved in achieving the synchronisation during social interactions. However, it has not yet been well described how the brain determine the external rhythm and what neuropeptides coordinate and synchronise actions. Over the past few decades, there has been an increased interest among neuroscientists and neurophysiologists regarding the neuropeptide oxytocin in the context of its complex, diverse and sometimes polar effects manifested in the emotional and social aspects of behaviour (attachment, trust, empathy, emotion recognition, stress response, anxiety and depression, etc.). Presumable, oxytocin might also be involved in social synchronisation processes. The aim of our study is to test the hypothesis that oxytocin is linked to interpersonal synchronisation in a pair of strangers.

Keywords: behavior, movement, oxytocin, synchronization

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Authors: Mohammad Shafiul Alam, Mineo Saito

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Graphene-based materials have attracted much attention because they are candidates for post silicon materials. Since controlling of impurities is necessary to achieve nano device, we study hydrogen impurity in multi-layer graphene. We perform local spin Density approximation (LSDA) in which the plane wave basis set and pseudopotential are used. Previously hydrogen monomer and dimer in graphene is well theoretically studied. However, hydrogen on multilayer graphene is still not clear. By using first-principles electronic structure calculations based on the LSDA within the density functional theory method, we studied hydrogen monomers and dimers in two-layer graphene. We found that the monomers are spin-polarized and have magnetic moment 1 µB. We also found that most stable dimer is much more stable than monomer. In the most stable structures of the dimers in two-layer graphene, the two hydrogen atoms are bonded to the host carbon atoms which are nearest-neighbors. In this case two hydrogen atoms are located on the opposite sides. Whereas, when the two hydrogen atoms are bonded to the same sublattice of the host materials, magnetic moments of 2 µB appear in two-layer graphene. We found that when the two hydrogen atoms are bonded to third-nearest-neighbor carbon atoms, the electronic structure is nonmagnetic. We also studied hydrogen monomers and dimers in three-layer graphene. The result is same as that of two-layer graphene. These results are very important in the field of carbon nanomaterials as it is experimentally difficult to show the magnetic state of those materials.

Keywords: first-principles calculations, LSDA, multi-layer gra-phene, nanomaterials

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