Search results for: molecular oxygen

Authors: K. Thiel, P. Patrikainen, C. Nagy, D. Fitzpatrick, E.-M. Aro, P. Kallio

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Photosynthetic cyanobacteria have been recognized as potential future biotechnological hosts for the direct conversion of CO₂ into chemicals of interest using sunlight as the solar energy source. However, in order to develop commercially viable systems, the flux of electrons from the photosynthetic light reactions towards specified target chemicals must be significantly improved. The objective of the study was to investigate whether the autotrophic production efficiency of specified end-metabolites can be improved in engineered cyanobacterial cells by rescuing excited electrons that are normally lost to molecular oxygen due to the cyanobacterial flavodiiron protein Flv1/3. Natively Flv1/3 dissipates excess electrons in the photosynthetic electron transfer chain by directing them to molecular oxygen in Mehler-like reaction to protect photosystem I. To evaluate the effect of flavodiiron inactivation on autotrophic production efficiency in the cyanobacterial host Synechocystis sp. PCC 6803 (Synechocystis), sucrose was selected as the quantitative reporter and a representative of a potential end-product of interest. The concept is based on the native property of Synechocystis to produce sucrose as an intracellular osmoprotectant when exposed to high external ion concentrations, in combination with the introduction of a heterologous sucrose permease (CscB from Escherichia coli), which transports the sucrose out from the cell. In addition, cell growth, photosynthetic gas fluxes using membrane inlet mass spectrometry and endogenous storage compounds were analysed to illustrate the consequent effects of flv deletion on pathway flux distributions. The results indicate that a significant proportion of the electrons can be lost to molecular oxygen via Flv1/3 even when the cells are grown under high CO₂ and that the inactivation of flavodiiron activity can enhance the photosynthetic electron flux towards optionally available sinks. The flux distribution is dependent on the light conditions and the genetic context of the Δflv mutants, and favors the production of either sucrose or one of the two storage compounds, glycogen or polyhydroxybutyrate. As a conclusion, elimination of the native Flv1/3 reaction and concomitant introduction of an engineered product pathway as an alternative sink for excited electrons could enhance the photosynthetic electron flux towards the target endproduct without compromising the fitness of the host.

Keywords: cyanobacterial engineering, flavodiiron proteins, redirecting electron flux, sucrose

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Authors: Fatima Hassan Mohamed Ahmed

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This study discusses the possibility techniques of using wind energy to operate the aeration devices which are used in the intensive fish farm for Nile Tilapia. The main objective is to show at what expense this renewable energy source can increase the production. The study was done for the oxygen consumption by 1 kg fishes of tilapia put in 1 m3. The theoretical study shows that the fishes consume around 0.5 gO2/hour when using paddle wheels with average oxygen transfer rate 2.6 kgO2/kW.h comparing this with dissolved oxygen consumed by fishes it was found that 1 kW will aerate 5200 m3 and the same power will aerate 1800 m3 when using air diffuser system with average oxygen transfer rate 0.9 kgO2/kW.h, this power can be supplied by the wind turbine with dimension with a tower 6 m high and diameter 2.7 m.

Keywords: aeration, fish pond, wind, power

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Authors: Biswaranjan D. Mohapatra, Ipsha Hota, Swarna P. Mantry, Nibedita Behera, Kumar S. K. Varadwaj

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Designing highly active and low-cost oxygen evolution (2H₂O → 4H⁺ + 4e⁻ + O₂) electrocatalyst is one of the most active areas of advanced energy research. Some precious metal-based electrocatalysts, such as IrO₂ and RuO₂, have shown excellent performance for oxygen evolution reaction (OER); however, they suffer from high-cost and low abundance which limits their applications. Recently, layered double hydroxides (LDHs), composed of layers of divalent and trivalent transition metal cations coordinated to hydroxide anions, have gathered attention as an alternative OER catalyst. However, LDHs are insulators and coupled with carbon materials for the electrocatalytic applications. Graphene covalently doped with nitrogen has been demonstrated to be an excellent electrocatalyst for energy conversion technologies such as; oxygen reduction reaction (ORR), oxygen evolution reaction (OER) & hydrogen evolution reaction (HER). However, they operate at high overpotentials, significantly above the thermodynamic standard potentials. Recently, we reported remarkably enhanced catalytic activity of benzoate or 1-pyrenebutyrate functionalized N-doped graphene towards the ORR in alkaline medium. The molecular and heteroatom co-doping on graphene is expected to tune the electronic structure of graphene. Therefore, an innovative catalyst architecture, in which LDHs are anchored on aromatic acid functionalized ‘N’ doped graphene may presumably boost the OER activity to a new benchmark. Herein, we report fabrication of Co₂Fe-LDH on aromatic acid (AA) functionalized ‘N’ doped reduced graphene oxide (NG) and studied their OER activities in alkaline medium. In the first step, a novel polyol method is applied for synthesis of AA functionalized NG, which is well dispersed in aqueous medium. In the second step, Co₂Fe LDH were grown on AA functionalized NG by co-precipitation method. The hybrid samples are abbreviated as Co₂Fe LDH/AA-NG, where AA is either Benzoic acid or 1, 3-Benzene dicarboxylic acid (BDA) or 1, 3, 5 Benzene tricarboxylic acid (BTA). The crystal structure and morphology of the samples were characterized by X-ray diffraction (XRD), scanning electron microscope (SEM) and transmission electron microscope (TEM). These studies confirmed the growth of layered single phase LDH. The electrocatalytic OER activity of these hybrid materials was investigated by rotating disc electrode (RDE) technique on a glassy carbon electrode. The linear sweep voltammetry (LSV) on these catalyst samples were taken at 1600rpm. We observed significant OER performance enhancement in terms of onset potential and current density on Co₂Fe LDH/BTA-NG hybrid, indicating the synergic effect. This exploration of molecular functionalization effect in doped graphene and LDH system may provide an excellent platform for innovative design of OER catalysts.

Keywords: π-π functionalization, layered double hydroxide, oxygen evolution reaction, reduced graphene oxide

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Authors: Gülşah Çelik Gül, Figen Kurtuluş

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Magnesium containing boron compounds with hexagonal structure have been drawn much attention due to their superconductive nature. The main target of this work is new modified microwave oven by on our own has an ability about passing through a gas in the oven medium for attainment of oxygen-free compounds such as c-BN.  Mg containing boride was synthesized by modified-microwave method under nitrogen atmosphere using amorphous boron and magnesium source in appropriate molar ratio. Microwave oven with oxygen free environment has been modified to aimed to obtain magnesium boride without oxygen. Characterizations were done by powder X-ray diffraction (XRD), and Fourier transform infrared (FTIR) spectroscopy. Mg containing boride, generally named magnesium boride, with amorphous character without oxygen is obtained via designed microwave oven system.

Keywords: magnesium containing boron compounds, modified microwave synthesis, powder X-ray diffraction, FTIR

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Authors: P. Karalis, E. Dotsika, A. Godelitsas, M. Tassi, D. Ignatiadou

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Glass artefacts originated from Northern Greece, dated between 1st and 6th AC, were analyzed for their oxygen isotopic and chemical compositions in order to identify their raw materials provenance. The chemical composition of these glasses is rather heterogeneous although they are all obtained with natron as flux, having both K₂O and MgO contents lower than 1.5 wt%. The majority of these samples have a homogeneous oxygen isotopic composition (𝛿18O= 16‰,), which is equal to or very close to the mean value of “Roman” glass (from about 15‰ to 16.0‰). The rest of the samples present heavily enriched 𝛿18O values that indicate that their raw materials differ from those normally used in Roman and Medieval glass production, and this matches with the possibility of the different origins of these materials. So, all these fragments are soda-lime-silica natron-glass produced from natron, possibly coming from more than one source.

Keywords: ancient glass, provenance of raw materials of ancient glass, roman glass, oxygen isotope analysis in glass

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Authors: Diana Larisa Vladoiu, Vasile Ostafe, Adriana Isvoran

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Molecular docking calculations reveal that pesticides provide favorable interactions with the bacterial chitinases. Pesticides interact with both hydrophilic and aromatic residues involved in the active site of the enzymes, their positions partially overlapping the substrate and the inhibitors locations. Molecular docking outcomes, in correlation with experimental literature data, suggest that the pesticides may be degraded or having an inhibitor effect on the activity of these enzymes, depending of the application dose and rate.

Keywords: chitinases, inhibition, molecular docking, pesticides

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Authors: Peikun Zhang, Chunhua Cui

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Photoelectrochemical (PEC) water splitting provides a promising pathway to convert solar energy into renewable fuels. However, the main and seemingly insurmountable obstacle is that the sluggish kinetics of oxygen evolution reaction (OER) severely jeopardizes the overall efficiency, thus exploring highly active, stable, and appreciable catalysts is urgently requested. Herein a competitive coordination strategy was demonstrated to form a reversible hybrid homo-heterogeneous catalyst for efficient OER in alkaline media. The dynamic process involves an in-situ anchoring of soluble nickel–bipyridine pre-catalyst to a conductive substrate under OER and a re-dissolution course under open circuit potential, induced by the competitive coordination between nickel–bipyridine and nickel-hydroxyls. This catalyst allows to elaborately self-modulate a charge-transfer layer thickness upon the catalytic on-off operation, which affords substantially increased active sites, yet remains light transparency, and sustains the stability of over 200 hours of continuous operation. The integration of this catalyst with exemplified state-of-the-art Ni-sputtered Si photoanode can facilitate a ~250 mV cathodic shift at a current density of 20 mA cm-2. This finding helps the understanding of catalyst from a “dynamic” perspective, which represents a viable alternative to address remaining hurdles toward solar-driven water oxidation.

Keywords: molecular catalyst, oxygen evolution reaction, solar energy, transition metal complex, water splitting

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Authors: Dong Bok Lee, Min Jung Kim

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The commercially available titanium alloy, Ti-6Al-4V, was oxynitrided in the deoxygenated nitrogen gas at high temperatures followed by cooling in oxygen-containing nitrogen in order to analyze the influence of oxynitriding parameters on the phase modification, hardness, and the microstructural evolution of the oxynitrided coating. The surface microhardness of the oxynitrided alloy increased due to the strengthening effect of the formed titanium oxynitrides, TiN_xO_y. The maximum microhardness was obtained, when TiN_xO_y had near equiatomic composition of nitrogen and oxygen. It could be attained under the optimum oxygen partial pressure and temperature-time condition.

Keywords: titanium alloy, oxynitriding, gas diffusion, surface treatment

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Authors: Olga A. Krysiak, Grzegorz Cichowicz, Wojciech Hyk, Michal Cyranski, Jan Augustynski

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Metal oxides are known electrocatalyst in water oxidation reaction. Due to the fact that it is desirable for efficient oxygen evolution catalyst to contain numerous redox-active metal ions to guard four electron water oxidation reaction, mixed metal oxides exhibit enhanced catalytic activity towards oxygen evolution reaction compared to single metal oxide systems. On the surface of fluorine doped tin oxide coated glass slide (FTO) deposited (doctor blade technique) mixed metal oxide layer composed of nickel, iron, and chromium. Oxide coating was acquired by heat treatment of the aqueous precursors' solutions of the corresponding salts. As-prepared electrodes were photosensitive and acted as an efficient oxygen evolution catalyst. Our results showed that obtained by this method electrodes can be activated which leads to achieving of higher current densities. The recorded current and photocurrent associated with oxygen evolution process were at least two orders of magnitude higher in the presence of oxide layer compared to bare FTO electrode. The overpotential of the process is low (ca. 0,2 V). We have also checked the activity of the catalyst at different known photoanodes used in sun-driven water splitting. Herein, we demonstrate that we were able to achieve efficient oxygen evolution catalysts using relatively cheap precursor consisting of earth abundant metals and simple method of preparation.

Keywords: chromium, electrocatalysis, iron, metal oxides, nickel, oxygen evolution

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Authors: Jamal Hussain Al-Smail

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Hydrogen fuel cells (HFCs) are environmentally friendly, energy converter devices that convert the chemical energy of the reactants (oxygen and hydrogen) to electricity through electrochemical reactions. The level of the electricity production of HFCs mainly increases depending on the oxygen distribution in the HFC’s cathode gas diffusion layer (GDL). With a constant porosity of the GDL, the electrochemical reaction can have a great variation that reduces the cell’s productivity and stability. Our findings bring a methodology in finding porosity designs of the diffusion layer to improve the oxygen distribution such that it results in a stable oxygen-hydrogen reaction. We first introduce a mathematical model involving the mass and momentum transport equations, in which a porosity function of the GDL is incorporated as a control for the fluid flow. We then derive numerical methods for solving the mathematical model. In conclusion, we present our numerical results to show how to design the GDL porosity to result in a uniform oxygen distribution.

Keywords: fuel cells, material porosity design, mathematical modeling, porous media

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Authors: Fatemeh Rezaei, Babak Shokri

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In this study, PMMA films are modified by oxygen plasma treatment for biomedical applications. The plasma generator is capacitively coupled radio frequency (13.56 MHz) power source. The oxygen pressure and gas flow rate are kept constant at 40 mTorr and 30 sccm, respectively and samples are treated for 2 minutes. Hydrophilicity and biocompatibility of PMMA films are studied before and after treatments in different applied powers (10-80 W). In order to monitor the plasma process, the optical emission spectroscopy is used. The wettability and cellular response of samples are investigated by water contact angle (WCA) analysis and MTT assay, respectively. Also, surface free energy (SFE) variations are studied based on the contact angle measurements of three liquids. It is found that RF oxygen plasma treatment enhances the biocompatibility and also hydrophilicity of PMMA films.

Keywords: cellular response, hydrophilicity, MTT assay, PMMA, RF plasma

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Authors: Jingjing Huang, Nengwei Li, Guanghua Wei, Jiabin You, Chao Wang, Junliang Zhang

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In this work, molecular dynamics (MD) simulation is applied to analyze the mass transport process in the cathode of proton exchange membrane fuel cell (PEMFC), of which all types of molecules situated in the cathode is considered. a reasonable and effective MD simulation process is provided, and models were built and compared using both Materials Studio and LAMMPS. The mass transport is one of the key issues in the study of proton exchange membrane fuel cells (PEMFCs). In this report, molecular dynamics (MD) simulation is applied to analyze the influence of Nafion ionomer distribution and Pt nano-particle size on mass transport process in the cathode. It is indicated by the diffusion coefficients calculation that a larger quantity of Nafion, as well as a higher equivalent weight (EW) value, will hinder the transport of oxygen. In addition, medium-sized Pt nano-particles (1.5~2nm) are more advantageous in terms of proton transport compared with other particle sizes (0.94~2.55nm) when the center-to-center distance between two Pt nano-particles is around 5 nm. Then mass transport channels are found to be formed between the hydrophobic backbone and the hydrophilic side chains of Nafion ionomer according to the radial distribution function (RDF) curves. And the morphology of these channels affected by the Pt size is believed to influence the transport of hydronium ions and, consequently the performance of PEMFC.

Keywords: cathode catalytic layer, mass transport, molecular dynamics, proton exchange membrane fuel cell

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Authors: R. Mohan, V. Jadhav, A. Ahmed, J. Rivas, A. Kelkar

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Cementitious materials are an excellent example of a composite material with complex hierarchical features and random features that range from nanometer (nm) to millimeter (mm) scale. Multi-scale modeling of complex material systems requires starting from fundamental building blocks to capture the scale relevant features through associated computational models. In this paper, molecular dynamics (MD) modeling is employed to predict the effect of plasticizer additive on the mechanical properties of key hydrated cement constituent calcium-silicate-hydrate (CSH) at the molecular, nanometer scale level. Due to complexity, still unknown molecular configuration of CSH, a representative configuration widely accepted in the field of mineral Jennite is employed. The effectiveness of the Molecular Dynamics modeling to understand the predictive influence of material chemistry changes based on molecular/nanoscale models is demonstrated.

Keywords: cement composite, mechanical properties, molecular dynamics, plasticizer additives

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Authors: Modupe O. Jimoh

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Waterfalls create an ambient environment for tourism and relaxation. They are also potential sources for water supply. Owu waterfall located at Isin Local Government, Kwara state, Nigeria is the highest waterfall in the West African region, yet none of its potential usefulness has been fully exploited. Water samples were taken from two sections of the fall and were analyzed for various water quality parameters. The results obtained include pH (6.71 ± 0.1), Biochemical oxygen demand (4.2 ± 0.5 mg/l), Chemical oxygen demand (3.07 ± 0.01 mg/l), Dissolved oxygen (6.59 ± 0.6 mg/l), Turbidity (4.43 ± 0.11 NTU), Total dissolved solids (8.2 ± 0.09 mg/l), Total suspended solids (18.25 ± 0.5 mg/l), Chloride ion (0.48 ± 0.08 mg/l), Calcium ion (0.82 ± 0.02 mg/l)), Magnesium ion (0.63 ± 0.03 mg/l) and Nitrate ion (1.25 ± 0.01 mg/l). The results were compared to the World Health Organisations standard for drinking water and the Nigerian standard for drinking water. From the comparison, it can be deduced that due to the Biochemical oxygen demand value, the water is not suitable for drinking unless it undergoes treatment. However, it is suitable for other classes of water usage.

Keywords: Owu falls, waterfall, water quality, water quality parameters, water use

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Authors: Binnur Sagbas

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Artificial joint replacements such as total knee and total hip prosthesis have been applied to the patients who affected by osteoarthritis. Although different material combinations are used for these joints, biopolymers are most commonly preferred materials especially for acetabular cup and tibial component of hip and knee joints respectively. The main limitation that shortens the service life of these prostheses is wear. Wear is complicated phenomena and it must be considered with friction and lubrication. In this study, micro wave (MW) induced argon+oxygen plasma surface modification were applied on ultra-high molecular weight polyethylene (UHMWPE) and vitamin E blended UHMWPE (VE-UHMWPE) biopolymer surfaces to improve surface wettability and wear resistance of the surfaces. Contact angel measurement method was used for determination of wettability. Ball-on-disc wear test was applied under 25% bovine serum lubrication conditions. The results show that surface wettability and wear resistance of both material samples were increased by plasma surface modification.

Keywords: artificial joints, plasma surface modification, UHMWPE, vitamin E, wear

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Authors: Monisha Isaac

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Use of molecular markers for selecting plants with desired traits has been started long back. Due to their heritable characteristics, they are useful for identification and characterization of specific genotypes. The study involves various types of molecular markers used to select multiple desired characters in plants, their properties, and advantages to improve crop productivity in adverse climatological conditions for the purpose of providing food security to fast-growing global population. The study shows that genetic similarities obtained from molecular markers provide more accurate information and the genetic diversity can be better estimated from the genetic relationship obtained from the dendrogram. The information obtained from markers assisted characterization is more suitable for the crops of economic importance like sugarcane.

Keywords: molecular markers, crop productivity, genetic diversity, genotype

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Authors: Rui Tu, Yakui Bai, Huailin Li

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The lead-bismuth eutectic (LBE) alloy is a promising candidate of coolant in the fast neutron reactors and accelerator-driven systems (ADS) because of its good properties, such as low melting point, high neutron yields and high thermal conductivity. Although the corrosion of the structure materials caused by the liquid metal (LM) coolant is a challenge to the safe operating of a lead-bismuth eutectic nuclear reactor. Thermodynamic theories, experiential formulas and experimental data can be used for explaining the maintenance of the protective oxide layers on stainless steels under satisfaction oxygen concentration, but the atomic scale insights of such anti-corrosion mechanisms are little known. In the present work, the first-principles calculations are carried out to study the effects of oxygen partial pressure on the formation energies of the liquid metal coolant relevant impurity defects in the anti-corrosion oxide films on the surfaces of the structure materials. These approaches reveal the microscope mechanisms of the corrosion of the structure materials, especially for the influences from the oxygen partial pressure. The results are helpful for identifying a crucial oxygen concentration for corrosion control, which can ensure the systems to be operated safely under certain temperatures.

Keywords: oxygen partial pressure, liquid metal coolant, TDDFT, anti-corrosion layer, formation energy

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Authors: Chaouki Ghenai

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Computational Fluid Dynamic analysis of co-combustion of coal/biomass waste fuel blends is presented in this study. The main objective of this study is to investigate the effects of biomass portions (0%, 10%, 20%, 30%: weight percent) blended with coal and oxygen concentrations (21% for air, 35%, 50%, 75% and 100 % for pure oxygen) on the combustion performance and emissions. The goal is to reduce the air emissions from power plants coal combustion. Sub-bituminous Nigerian coal with calorific value of 32.51 MJ/kg and sawdust (biomass) with calorific value of 16.68 MJ/kg is used in this study. Coal/Biomass fuel blends co-combustion is modeled using mixture fraction/pdf approach for non-premixed combustion and Discrete Phase Modeling (DPM) to predict the trajectories and the heat/mass transfer of the fuel blend particles. The results show the effects of oxygen concentrations and biomass portions in the coal/biomass fuel blends on the gas and particles temperatures, the flow field, the devolitization and burnout rates inside the combustor and the CO2 and NOX emissions at the exit from the combustor. The results obtained in the course of this study show the benefits of enriching combustion air with oxygen and blending biomass waste with coal for reducing the harmful emissions from coal power plants.

Keywords: co-combustion, coal, biomass, fuel blends, CFD, air emissions

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Authors: Jiazhen Liao, Xiaolan Zeng

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A series of BiOCl nanoplates with different oxygen vacancies (OVs) concentrations were successfully synthesized via a facile solvothermal method. The concentration of OVs of BiOCl can be tuned by the ratios of water/ethylene glycol. Such nanoplates containing oxygen vacancies served as an efficient visible-light-driven photocatalyst for NO oxidation. Compared with pure BiOCl, the enhanced photocatalytic performance was mainly attributed to the introduction of OVs, which greatly enhanced light absorption, promoted electron transfer, activated oxygen molecules. The present work could provide insights into the understanding of the role of OVs in photocatalysts for reference. Combined with characterization analysis, such as XRD（X-ray diffraction）, XPS（X-ray photoelectron spectroscopy), TEM（Transmission Electron Microscopy）, PL（Fluorescence Spectroscopy）, and DFT (Density Functional Theory) calculations, the effect of vacancies on photoelectrochemical properties of BiOCl photocatalysts are shown. Furthermore, the possible reaction mechanisms of photocatalytic NO oxidation were also revealed. According to the results of in situ DRIFTS （ Diffused Reflectance Infrared Fourier Transform Spectroscopy）, various intermediates were produced during different time intervals of NO photodegradation. The possible pathways are summarized below. First, visible light irradiation induces electron-hole pairs on the surface of OV-BOC (BiOCl with oxygen vacancies). Second, photogenerated electrons form superoxide radical with the contacted oxygen. Then, the NO molecules adsorbed on the surface of OV-BOC are attacked by superoxide radical and form nitrate instead of NO₂ (by-products). Oxygen vacancies greatly improve the photocatalytic oxidation activity of NO and effectively inhibit the production of harmful by-products during the oxidation of NO.

Keywords: OVs-BiOCl nanoplate, oxygen vacancies, NO oxidation, photocatalysis

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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: Sami Meddeb, M. L Giorgi, J. L. Courouau

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This work presents the progress of studies aiming to guarantee the lifetime of 316L(N) steel in a sodium-cooled fast reactor by determining the elementary corrosion mechanism, which is akin to an accelerated dissolution by dissolved oxygen. The mechanism involving iron, the main element of steel, is particularly studied in detail, from the viewpoint of the data available in the literature, the modeling of the various mechanisms hypothesized. Experiments performed in the CORRONa facility at controlled temperature and dissolved oxygen content are used to test both literature data and hypotheses. Current tests, performed at various temperatures and oxygen content, focus on specifying the chemical reaction at play, determining its free enthalpy, as well as kinetics rate constants. Specific test configuration allows measuring the reaction kinetics and the chemical equilibrium state in the same test. In the current state of progress of these tests, the dissolution of iron accelerated by dissolved oxygen appears as directly related to a chemical complexation reaction of mixed iron-sodium oxide (Na-Fe-O), a compound that is soluble in the liquid sodium solution. Results obtained demonstrate the presence in the solution of this corrosion product, whose kinetics is the limiting step under the conditions of the test. This compound, the object of hypotheses dating back more than 50 years, is predominant in solution compared to atomic iron, presumably even for the low oxygen concentration, and cannot be neglected for the long-term corrosion modeling of any heat transfer system.

Keywords: corrosion, sodium fast reactors, iron, oxygen

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Authors: Sorayya Malek, Mogeeb Mosleh, Sharifah M. Syed

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In this study, Support Vector Machine (SVM) technique was applied to predict the dichotomized value of Dissolved oxygen (DO) from two freshwater lakes namely Chini and Bera Lake (Malaysia). Data sample contained 11 parameters for water quality features from year 2005 until 2009. All data parameters were used to predicate the dissolved oxygen concentration which was dichotomized into 3 different levels (High, Medium, and Low). The input parameters were ranked, and forward selection method was applied to determine the optimum parameters that yield the lowest errors, and highest accuracy. Initial results showed that pH, water temperature, and conductivity are the most important parameters that significantly affect the predication of DO. Then, SVM model was applied using the Anova kernel with those parameters yielded 74% accuracy rate. We concluded that using SVM models to predicate the DO is feasible, and using dichotomized value of DO yields higher prediction accuracy than using precise DO value.

Keywords: dissolved oxygen, water quality, predication DO, support vector machine

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Authors: H. D. Duong, J. I. Rhee

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In this work, gold nanoparticles in star shape (called gold nanostars, GNS) were synthesized and coated by N-(3-aminopropyl) methacrylamide hydrochloride (PA) and mercaptopropionic acid (MPA) for functionalizing their surface by amine and carboxyl groups and then investigated for ROS production. The GNS with big size and multi-tips seem to be superior in singlet oxygen production as compared with that of small GNS and less tips. However, the functioned GNS in small size could also enhance efficiency of singlet oxygen production about double as compared with that of the intact GNS. In combination with methylene blue (MB+), the functioned GNS could enhance the singlet oxygen production of MB+ after 1h of LED750 irradiation and no difference between small size and big size in this reaction was observed. In combination with 5-aminolevulinic acid (ALA), only GNS coated PA could enhance the singlet oxygen production of ALA and the small size of GNS coated PA was a little higher effect than that of the bigger size. However, GNS coated MPA with small size had strong effect on hydroxyl radical production of ALA.

Keywords: 5-aminolevulinic acid, gold nanostars, methylene blue, ROS production

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Authors: Kamila Duś-Szachniewicz, Kinga M. Walaszek, Paweł Skiba, Paweł Kołodziej, Piotr Ziółkowski

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Cell adhesion is of fundamental importance in the cell communication, signaling, and motility, and its dysfunction occurs prevalently during cancer progression. The knowledge of the molecular and cellular processes involved in abnormalities in cancer cells adhesion has greatly increased, and it has been focused mainly on cellular adhesion molecules (CAMs) and tumor microenvironment. Unfortunately, most of the data regarding CAMs expression relates to study on cells maintained in standard oxygen condition of 21%, while the emerging evidence suggests that culturing cells in ambient air is far from physiological. In fact, oxygen in human tissues ranges from 1 to 11%. The aim of this study was to compare the effects of physiological lymph node normoxia (5% O2), and hyperoxia (21% O2) on the expression of cellular adhesion molecules of primary diffuse large B-cell lymphoma cells (DLBCL) isolated from 10 lymphoma patients. Quantitative RT-PCR and immunohistochemistry were used to confirm the differential expression of several CAMs, including ICAM, CD83, CD81, CD44, depending on the level of oxygen. Our findings also suggest that DLBCL cells maintained at ambient O2 (21%) exhibit reduced growth rate and migration ability compared to the cells growing in normoxia conditions. Taking into account all the observations, we emphasize the need to identify the optimal human cell culture conditions mimicking the physiological aspects of tumor growth and differentiation.

Keywords: adhesion molecules, diffuse large B-cell lymphoma, physiological normoxia, quantitative RT-PCR

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Authors: Mei Hong, Wei Liu, Xuemin Dai, Yanxiong Pan, Xiangling Ji

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Polyamic acid (PAA) is the precursor of polyimide (PI) prepared by a two-step method, its molecular weight and molecular weight distribution not only play an important role during the preparation and processing, but also influence the final performance of PI. However, precise characterization on molecular weight of PAA is still a challenge because of the existence of very complicated interactions in the solution system, including the electrostatic interaction, hydrogen bond interaction, dipole-dipole interaction, etc. Thus, it is necessary to establisha suitable strategy which can completely suppress these complex effects and get reasonable data on molecular weight. Herein, the gel permeation chromatography (GPC) coupled with differential refractive index (RI) and multi-angle laser light scattering (MALLS) detectors were applied to measure the molecular weight of (6FDA-DMB) PAA using different mobile phases, LiBr/DMF, LiBr/H3PO4/THF/DMF, LiBr/HAc/THF/DMF, and LiBr/HAc/DMF, respectively. It was found that combination of LiBr with HAc can shield the above-mentioned complex interactions and is more conducive to the separation of PAA than only addition of LiBr in DMF. LiBr/HAc/DMF was employed for the first time as a mild mobile phase to effectively separate PAA and determine its molecular weight. After a series of conditional experiments, 0.02M LiBr/0.2M HAc/DMF was fixed as an optimized mobile phase to measure the relative and absolute molecular weights of (6FDA-DMB) PAA prepared, and the obtained Mw from GPC-MALLS and GPC-RI were 35,300 g/mol and 125,000 g/mol, respectively. Particularly, such a mobile phase is also applicable to other PAA samples with different structures, and the final results on molecular weight are also reproducible.

Keywords: Polyamic acids, Polyelectrolyte effects, Gel permeation chromatography, Mobile phase, Molecular weight

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Authors: Lotanna Ezeonu, Jason P. Robbins, Ziyu Tang, Xiaofang Yang, Bruce E. Koel, Simon G. Podkolzin

Abstract:

The interaction of organic molecules with metal surfaces is of interest in numerous technological applications, such as catalysis, bone replacement, and biosensors. Acetic acid is one of the main products of bio-oils produced from the pyrolysis of hemicellulosic feedstocks. However, their high oxygen content makes them unsuitable for use as fuels. Hydrodeoxygenation is a proven technique for catalytic deoxygenation of bio-oils. An understanding of the energetics and control of the bond-breaking sequences of biomass-derived oxygenates on metal surfaces will enable a guided optimization of existing catalysts and the development of more active/selective processes for biomass transformations to fuels. Such investigations have been carried out with the aid of ultrahigh vacuum and its concomitant techniques. The high catalytic activity of platinum in biomass-derived oxygenate transformations has sparked a lot of interest. We herein exploit infrared reflection absorption spectroscopy(IRAS), temperature-programmed desorption(TPD), and density functional theory(DFT) to study the adsorption and decomposition of acetic acid on a Pt(111) surface, which was then compared with Ni(111), a model non-noble metal. We found that acetic acid adsorbs molecularly on the Pt(111) surface, interacting through the lone pair of electrons of one oxygen atomat 90 K. At 140 K, the molecular form is still predominant, with some dissociative adsorption (in the form of acetate and hydrogen). Annealing to 193 K led to complete dehydrogenation of molecular acetic acid species leaving adsorbed acetate. At 440 K, decomposition of the acetate species occurs via decarbonylation and decarboxylation as evidenced by desorption peaks for H₂,CO, CO₂ and CHX fragments (x=1, 2) in theTPD.The assignments for the experimental IR peaks were made using visualization of the DFT-calculated vibrational modes. The results showed that acetate adsorbs in a bridged bidentate (μ²η²(O,O)) configuration. The coexistence of linear and bridge bonded CO was also predicted by the DFT results. Similar molecular acid adsorption energy was predicted in the case of Ni(111) whereas a significant difference was found for acetate adsorption.

Keywords: acetic acid, platinum, nickel, infared-absorption spectrocopy, temperature programmed desorption, density functional theory

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Authors: S. Perera, T. R. Walsh, M. Solvang

Abstract:

The structure-property relationships of calcium aluminosilicate (CAS) glass surfaces are of scientific and technological interest regarding dissolution phenomena. Molecular dynamics (MD) simulations can provide atomic-scale insights into the structure and properties of the CAS interfaces in vacuo as the first step to conducting computational dissolution studies on CAS surfaces. However, one limitation to date is that although the bulk properties of CAS glasses have been well studied by MD simulation, corresponding efforts on CAS surface properties are relatively few in number (both theoretical and experimental). Here, a systematic computational protocol to create CAS surfaces in vacuo is developed by evaluating the sensitivity of the resultant surface structure with respect to different factors. Factors such as the relative thickness of the surface layer, the relative thickness of the bulk region, the cooling rate, and the annealing schedule (time and temperature) are explored. Structural features such as ring size distribution, defect concentrations (five-coordinated aluminium (AlV), non-bridging oxygen (NBO), and tri-cluster oxygen (TBO)), and linkage distribution are identified as significant features in dissolution studies.

Keywords: MD simulation, CAS glasses, surface structure, structure-property, CAS interface

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Authors: F. R. M. Nascimento, E. E. S. Lora, J. C. E. Palácio

Abstract:

A mathematical model to investigate the performance of a two stage fixed bed downdraft gasifier operating with air, steam and oxygen mixtures as the gasifying fluid has been developed. The various conditions of mixtures for a double stage fluid entry, have been performed. The model has been validated through a series of experimental tests performed by NEST – The Excellence Group in Thermal and Distributed Generation of the Federal University of Itajubá. Influence of mixtures are analyzed through the Steam to Biomass (SB), Equivalence Ratio (ER) and the Oxygen Concentration (OP) parameters in order to predict the best operating conditions to obtain adequate output gas quality, once is a key parameter for subsequent gas processing in the synthesis of biofuels, heat and electricity generation. Results show that there is an optimal combination in the steam and oxygen content of the gasifying fluid which allows the user find the best conditions to design and operate the equipment according to the desired application.

Keywords: air, equilibrium, downdraft, fixed bed gasification, mathematical modeling, mixtures, oxygen steam

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Authors: Sanja Podunavac-Kuzmanović, Strahinja Kovačević, Lidija Jevrić, Evgenija Djurendić, Jovana Ajduković

Abstract:

In the present study, the molecular modeling of a series of 24 17-picolyl and 17-picolinylidene androstane derivatives whit significant anticancer activity was carried out. Modelling of studied compounds was performed by CS ChemBioDraw Ultra v12.0 program for drawing 2D molecular structures and CS ChemBio3D Ultra v12.0 for 3D molecular modelling. The obtained 3D structures were subjected to energy minimization using molecular mechanics force field method (MM2). The cutoff for structure optimization was set at a gradient of 0.1 kcal/Åmol. Full geometry optimization was done by the Austin Model 1 (AM1) until the root mean square (RMS) gradient reached a value smaller than 0.0001 kcal/Åmol using Molecular Orbital Package (MOPAC) program. The obtained physicochemical, lipophilicity and topological descriptors were used for analysis of molecular similarities and dissimilarities applying suitable chemometric methods (principal component analysis and cluster analysis). These results are the part of the project No. 114-451-347/2015-02, financially supported by the Provincial Secretariat for Science and Technological Development of Vojvodina and CMST COST Action CM1306.

Keywords: androstane derivatives, anticancer activity, chemometrics, molecular descriptors

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Authors: M. Asghar, K. Mahmood, F. Malik, Lu Na, Y-H Xie, Yasin A. Raja, I. Ferguson

Abstract:

In this paper, we have reported an enhancement in Seebeck coefficient of un-doped zinc oxide (ZnO) grown by molecular beam epitaxy (MBE) on silicon (001) substrate by annealing treatment. The grown ZnO thin films were annealed in oxygen environment at 500°C – 800°C, keeping a step of 100°C for one hour. Room temperature Seebeck measurements showed that Seebeck coefficient and power factor increased from 222 to 510 µV/K and 8.8×10^-6 to 2.6×10^-4 Wm^-1K^-2 as annealing temperature increased from 500°C to 800°C respectively. This is the highest value of Seebeck coefficient ever reported for un-doped MBE grown ZnO according to best of our knowledge. This observation was related with the improvement of crystal structure of grown films with annealing temperature. X-ray diffraction (XRD) results demonstrated that full width half maximum (FWHM) of ZnO (002) plane decreased and crystalline size increased as the annealing temperature increased. Photoluminescence study revealed that the intensity of band edge emission increased and defect emission decreased as annealing temperature increased because the density of oxygen vacancy related donor defects decreased with annealing temperature. This argument was further justified by the Hall measurements which showed a decreasing trend of carrier concentration with annealing temperature.

Keywords: ZnO, MBE, thermoelectric properties, annealing temperature, crystal structure

Procedia PDF Downloads 445