Search results for: hydrogen atom

Authors: Kiurski S. Jelena, Kecić S. Vesna, Aksentijević M. Snežana

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Samples of tap and wastewater were collected in three offset printing facilities in Novi Sad, Serbia. Ten physicochemical parameters were analyzed within all collected samples: pH, conductivity, m - alkalinity, p - alkalinity, acidity, carbonate concentration, hydrogen carbonate concentration, active oxygen content, chloride concentration and total alkali content. All measurements were conducted using the standard analytical and instrumental methods. Comparing the obtained results for tap water and wastewater, a clear quality difference was noticeable, since all physicochemical parameters were significantly higher within wastewater samples. The study also involves the application of simple linear regression analysis on the obtained dataset. By using software package ORIGIN 5 the pH value was mutually correlated with other physicochemical parameters. Based on the obtained values of Pearson coefficient of determination a strong positive correlation between chloride concentration and pH (r = -0.943), as well as between acidity and pH (r = -0.855) was determined. In addition, statistically significant difference was obtained only between acidity and chloride concentration with pH values, since the values of parameter F (247.634 and 182.536) were higher than F_critical (5.59). In this way, results of statistical analysis highlighted the most influential parameter of water contamination in offset printing, in the form of acidity and chloride concentration. The results showed that variable dependence could be represented by the general regression model: y = a₀ + a₁x+ k, which further resulted with matching graphic regressions.

Keywords: pollution, printing industry, simple linear regression analysis, wastewater

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Authors: Sakiru Badmos, David R. Cole, Alberto Striolo

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It is known that confinement in nm-size pores affects many structural and transport properties of water and co-existing volatile species. Of particular interest for fluids in sub-surface systems, in catalysis, and in separations are reports that confinement can enhance the solubility of gases in water. Equilibrium molecular dynamics simulations were performed for aqueous H₂S confined in slit-shaped silica pores at 313K. The effect of pore width on the H₂S solubility in water was investigated. Other properties of interest include the molecular distribution of the various fluid molecules within the pores, the hydration structure for solvated H₂S molecules, and the dynamical properties of the confined fluids. The simulation results demonstrate that confinement reduces the H₂S solubility in water and that the solubility increases with pore size. Analysis of spatial distribution functions suggests that these results are due to perturbations on the coordination of water molecules around H₂S due to confinement. Confinement is found to dampen the dynamical properties of aqueous H₂S as well. Comparing the results obtained for aqueous H₂S to those reported elsewhere for aqueous CH₄, it can be concluded that H₂S permeates hydrated slit-shaped silica nano-pores faster than CH₄. In addition to contributing to better understanding the behavior of fluids in subsurface formations, these observations could also have important implications for developing new natural gas sweetening technologies.

Keywords: confinement, interfacial properties, molecular dynamic simulation, sub-surface formations

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Authors: Tahani Hallek, Dhaou Akrout, Riadh Ahmadi, Mabrouk Montacer

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The present work is an organo-geochemical study of the Fahdene Formation outcrops at the Mahjouba region belonging to the Eastern part of the Kalaat Senan structure in northwestern Tunisia (the Kef-Tedjerouine area). The analytical study of the organic content of the samples collected, allowed us to point out that the Formation in question is characterized by an average to good oil potential. This fossilized organic matter has a planktonic marine origin (type II), as indicated by the relatively high values of hydrogen index. Tmax values are in the range 440°C and attest a thermal stage of the oil window beginning. Mineralogical study found the existence of macro and micro fractures that are parallel to rock stratification or oblique with a high density. Fill standpoint, the major component of the mineralized veins is the fibrous calcite with bitumen traces. The composition of these fractures is mainly due to the availability of chemical elements scattered in the surrounding rock. As for the origin of these fractures, we assume that fluid pressure processes are heavily involved, together with the regional compressional tectonic stress regime. The Fahdene Formation has a great importance in conventional oil development as a potential source rock, and even in terms of unconventional oil exploitation through the intense fracturing allowing the percolation of gas shale and facilitating its exploitation.

Keywords: fluid pressure, fracturation, oil exploration, organic matter

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Authors: Han Xiao

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The development of nanomedicines has recently achieved several breakthroughs in the field of cancer treatment; however, the biocompatibility and targeted burst release of these medications remain a limitation, which leads to serious side effects and significantly narrows the scope of their applications. The self-assembly of intermediate filament protein (IFP) peptides was triggered by a hydrophobic cation drug 7-amino actinomycin D (7-AAD) to synthesize pH-activatable nanoparticles (NPs) that could simultaneously locate tumors and produce antitumor effects. The designed IFP peptide included a target peptide (arginine–glycine–aspartate), a negatively charged region, and an α-helix sequence. It also possessed the ability to encapsulate 7-AAD molecules through the formation of hydrogen bonds and hydrophobic interactions by a one-step method. 7-AAD molecules with excellent near-infrared fluorescence properties could be target delivered into tumor cells by NPs and released immediately in the acidic environments of tumors and endosome/lysosomes, ultimately inducing cytotoxicity by arresting the tumor cell cycle with inserted DNA. It is noteworthy that the IFP/7-AAD NPs tail vein injection approach demonstrated not only high tumor-targeted imaging potential, but also strong antitumor therapeutic effects in vivo. The proposed strategy may be used in the delivery of cationic antitumor drugs for precise imaging and cancer therapy.

Keywords: 7-amino actinomycin D, intermediate filament protein, nanoparticle, tumor image

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Authors: Amani Tahat, Serdal Kirmizialtin

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Trajectory fragment methods such as Markov State Models (MSM), Milestoning (MS) and Transition Path sampling are the prime choice of extending the timescale of all atom Molecular Dynamics simulations. In these approaches, a set of structures that covers the accessible phase space has to be chosen a priori using cluster analysis. Structural clustering serves to partition the conformational state into natural subgroups based on their similarity, an essential statistical methodology that is used for analyzing numerous sets of empirical data produced by Molecular Dynamics (MD) simulations. Local transition kernel among these clusters later used to connect the metastable states using a Markovian kinetic model in MSM and a non-Markovian model in MS. The choice of clustering approach in constructing such kernel is crucial since the high dimensionality of the biomolecular structures might easily confuse the identification of clusters when using the traditional hierarchical clustering methodology. Of particular interest, in the case of MS where the milestones are very close to each other, accurate determination of the milestone identity of the trajectory becomes a challenging issue. Throughout this work we present two cluster analysis methods applied to the cis–trans isomerism of dinucleotide AA. The choice of nucleic acids to commonly used proteins to study the cluster analysis is two fold: i) the energy landscape is rugged; hence transitions are more complex, enabling a more realistic model to study conformational transitions, ii) Nucleic acids conformational space is high dimensional. A diverse set of internal coordinates is necessary to describe the metastable states in nucleic acids, posing a challenge in studying the conformational transitions. Herein, we need improved clustering methods that accurately identify the AA structure in its metastable states in a robust way for a wide range of confused data conditions. The single linkage approach of the hierarchical clustering available in GROMACS MD-package is the first clustering methodology applied to our data. Self Organizing Map (SOM) neural network, that also known as a Kohonen network, is the second data clustering methodology. The performance comparison of the neural network as well as hierarchical clustering method is studied by means of computing the mean first passage times for the cis-trans conformational rates. Our hope is that this study provides insight into the complexities and need in determining the appropriate clustering algorithm for kinetic analysis. Our results can improve the effectiveness of decisions based on clustering confused empirical data in studying conformational transitions in biomolecules.

Keywords: milestoning, self organizing map, single linkage, structure clustering

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Authors: Menouar Hanafi

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The original function of the process of platforming is to develop heavy naphtha (HSRN), coming from the atmospheric unit of distillation with a weak octane number (NO=44), to obtain a mixture of fuels â number octane raised by catalytically supporting specific groups of chemical reactions. The installation is divided into two sections: Section hydrobon. Section platforming. The rafinat coming from the bottom of column 12C2 to feed the section platforming, is divided into two parts whose flows are controlled and mixed with gas rich in hydrogen. Bottom of the column, we obtain stabilized reformat which is aspired by there pump to ensure the heating of the column whereas a part is sent towards storage after being cooled by the air cooler and the condenser. In catalytic catalyst of reforming, there is voluntarily associated a hydrogenating function-dehydrogenating, brought by platinum deposited, with an acid function brought by the alumina support (Al 2 0 3). The mechanism of action of this bifunctional catalyst depends on the severity of the operation, of the quality of the load and the type of catalyst. The catalyst used in the catalytic process of reforming is a very elaborate bifunctional catalyst whose performances are constantly improved thanks to the experimental research supported on an increasingly large comprehension of the phenomena. The American company Universel 0i1 petroleum (UOP) marketed several series of bimetallic catalysts such as R16, R20, R30, and R62 consisted Platinum/Rhenium on an acid support consisted the alumina added with a halogenous compound (chlorine).

Keywords: platforming, amelioration, octane number, catalyst

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Authors: Debabrata Das, Preeti Mishra

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A two-phase anaerobic process combining biohydrogen followed by biomethane (biohythane technology) serves as an environment-friendly and economically sustainable approach for the improved valorization of organic wastes. Suitability of the pure cultures like Klebsiela pneumonia, C. freundii, B. coagulan, etc. and mixed acidogenic cultures for the biohydrogen production was already studied. The characteristics of organic wastes play a critical role in biohydrogen production. The choice of an appropriate combination of complementary organic wastes can vastly improve the bioenergy generation besides achieving the significant cost reduction. Suitability and economic viability of using the groundnut deoiled cake (GDOC), mustard deoiled cake (MDOC), distillers’ dried grain with soluble (DDGS) and algal biomass (AB) as a co-substrate were studied for a biohythane production. Results show that maximum gaseous energy of 20.7, 9.3, 16.7 and 15.6 % was recovered using GDOC, MDOC, DDGS and AB in the two stage biohythane production, respectively. Both GDOC and DDGS were found to be better co-substrates as compared to MDOC and AB in terms of hythane production, respectively. The maximum cumulative hydrogen and methane production of 150 and 64 mmol/L were achieved using GDOC. Further, 98 % reduction in substrate input cost (SIC) was achieved using the co-supplementation procedure.

Keywords: Biohythane, algal biomass, distillers’ dried grain with soluble (DDGS), groundnut deoiled cake (GDOC), mustard deoiled cake (MDOC)

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Authors: Nada A. El-Shahaw, Anas A.Salem, M. Kobeisy, Hoda M. Shabaan

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Reactive oxygen species (ROS) is collective term both oxygen radical, such superoxide (O₂•), hydroxyl(OH•), peroxyl (RO₂), and hydroperoxyl (HO₂•), and certain non-radical oxidizing agents, such as hydrogen peroxide (H₂O₂), hypochlorous acid (HOCL), and ozone (O₃), that can be convert easily to radical. The importance of antioxidants is shown here punicalagin. Punicalagin is preventing the harmful effect of (ROS) in all cells, specially gonadal cells. So, the aim of study was to investigate effects of punicalagin (PL) on maternal live body weight (MLBW), number of services/conception (NS), conception rate (CR), gestation length (GL), kindling rate (KR), total litter size (TLS), live litter size (LLS), kit weight (KW), progesterone (P4) and estradiol-17 (E2) concentrations at 1st and 2nd pregnancy of young does. A total of 28 healthy virgin does (6 months old) were divided into 2 equal groups. Group I, each doe, was injected IM with 100 ug PL twice/week pre-mating and one time 3 days post-mating. Group II, each doe was injected IM with sterilized water (control). Blood samples were taken at pre-mating, mating, post-mating, throughout pregnancy, and immediately post-kindling for assaying P4 and E2. All does were naturally mated with fertile bucks. Results revealed that PL displayed their significant impacts on MLBW, NS/conception, CR, GL, KR, TLS, LLS, KWs (birth and weaning), P4 and E2 concentrations either at 1ˢᵗ/2ⁿᵈ pregnancy or both of them. Conclusively, PL improved pregnancy outcomes of young do particularly at 2ⁿᵈ pregnancy and could be recommended in rabbit's farms.

Keywords: punicalagin, pregnancy, estradiol-17β, progesterone, does

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Authors: Zohreh Derikvand

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One new 2D metal-organic coordination polymer of Ni(II) namely [Ni2(ndc)2(DMSO)4(H2O)]n, where ndc = naphthalene-1,4-dicarboxylic acid and DMSO= dimethyl sulfoxide has been synthesized and characterized by elemental analysis, spectral (IR, UV-Vis), thermal (TG/DTG) analysis and single crystal X-ray diffraction. Compound 1 possesses a 2D layer structure constructed from dinuclear nickel(II) building blocks in which two crystallographically independent Ni2+ ions are bridged by ndc2– ligands and water molecule. The ndc2– ligands adopt μ3 bridging modes, linking the metal centers into a two-dimensional coordination framework. The two independent NiII cations are surrounded by dimethyl sulfoxide and naphthalene-1,4-dicarboxylate molecules in distorted octahedron geometry. In the crystal structures of 1 there are non-classical hydrogen bonding arrangements and C-H–π stacking interactions. Electrochemical behavior of [Ni2(ndc)2(DMSO)4(H2O)]n, (Ni-NDA) on the surface of carbon nanotube (CNTs) glassy carbon electrode (GCE) was described. The surface structure and composition of the sensor were characterized by scanning electron microscopy (SEM). Oxidation of fructose on the surface of modified electrode was investigated with cyclic voltammetry and electrochemical impedance spectroscopy (EIS) and the results showed that the Ni-NDA/CNTs film displays excellent electrochemical catalytic activities towards fructose oxidation.

Keywords: naphthalene-1, 4-dicarboxylic acid, crystal structure, coordination polymer, electrocatalysis, impedance spectroscopy

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Authors: Anna Ivanovskaya, Alexandra E. L. Overland, Swetha Chandrasekaran, Buddhinie S. Jayathilake

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Iron-based redox flow batteries (IRFB) are promising for grid-scale storage because of their low-cost and environmental safety. Earth-abundant iron can enable affordable grid-storage to meet DOE’s target material cost <$20/kWh and levelized cost for storage $0.05/kWh. In conventional redox flow batteries, energy is stored in external electrolyte tanks and electrolytes are circulated through the cell units to achieve electrochemical energy conversions. However, IRFBs are hybrid battery systems where metallic iron deposition at the negative side of the battery controls the storage capacity. This adds complexity to the design of a porous structure of 3D-electrodes to achieve a desired high storage capacity. In addition, there is a need to control parasitic hydrogen evolution reaction which accompanies the metal deposition process, increases the pH, lowers the energy efficiency, and limits the durability. To achieve sustainable operation of IRFBs, electrolyte pH, which affects the solubility of reactants and the rate of parasitic reactions, needs to be dynamically readjusted. In the present study we explore the impact of complexing agents on maintaining solubility of the reactants and find the optimal electrolyte conditions and battery operating regime, which are specific for IRFBs with additives, and demonstrate the robust operation.

Keywords: flow battery, iron-based redox flow battery, IRFB, energy storage, electrochemistry

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Authors: Ncoza Dlova, Tivani Mashamba-Thompson

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Garcinia livingstonei (Clusiaceae) extracts, morelloflavone- 7″- sulphate and sargaol were shown to be effective against hyper-pigmentation through inhibition of tyrosinase enzyme, in vitro . The aim of this study is to elucidate the structural mechanism through which morelloflavone- 7″- sulphate and sargaol binds human tyrosinase. Implementing a homology model to construct a tyrosinase model using the crystal structure of a functional unit from Octopus hemocyanin (PDB: 1JS8) as a reference template enabled us to create a human tyrosinase model. Molecular dynamics and binding free energy calculations were optimized to enable molecular dynamics simulation of the copper dependent inhibitors. Results show the importance of the hydrogen bond formation morelloflavone- 7″- sulphate and sargaol between compound and active site residues. Both complexes demonstrated the metallic coordination between compound and arginine residue as well as copper ions within the active site. The comprehensive molecular insight gained from this study should be vital in understanding the binding mechanism morelloflavone- 7″- sulphate and sargaol. Moreover, these results will assist in the design of novel of metal ion dependent enzyme inhibitors as potential anti-hyper-pigmentation disorder therapies.

Keywords: hyper-pigmentation disorders, dyschromia African skin, morelloflavone- 7″- sulphate, sagoal

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Authors: Fredrick O. Okumu, Mangaka C. Matoetoe

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Silver-platinum (Ag-Pt) bimetallic nanoparticles (NPs) with varying mole fractions (1:1, 1:3 and 3:1) were prepared by co-reduction of hexachloroplatinate and silver nitrate with sodium citrate. Upon successful formation of both monometallic and bimetallic (BM) core shell nanoparticles, cyclic voltammetry (CV) was used to characterize the NPs. The drop coated nanofilms on the GC substrate showed characteristic peaks of monometallic Ag NPs; Ag+/Ag0 redox couple as well as the Pt NPs; hydrogen adsorption and desorption peaks. These characteristic peaks were confirmed in the bimetallic NPs voltammograms. The following varying current trends were observed in the BM NPs ratios; GCE/Ag-Pt 1:3 > GCE/Ag-Pt 3:1 > GCE/Ag-Pt 1:1. Fundamental electrochemical properties which directly or indirectly affects the applicability of films such as; diffusion coefficient (D), electroactive surface coverage, electrochemical band gap, electron transfer coefficient (α) and charge (Q) were assessed using Randles - Sevcik plot and Laviron’s equations . High charge and surface coverage was observed in GCE/Ag-Pt 1:3 which supports its enhanced current. GCE/Ag-Pt 3:1 showed high diffusion coefficient while GCE/Ag-Pt 1:1 possessed high electron transfer coefficient that is facilitated by its high apparent heterogeneous rate constant relative to other BM NPs ratios. Surface redox reaction was determined as adsorption controlled in all modified GCEs. Surface coverage is inversely proportional to size; therefore the surface coverage data suggests that Ag-Pt 1:1 NPs have a small particle size. Generally, GCE/Ag-Pt 1:3 depicts the best electrochemical properties.

Keywords: characterization, core-shell, electrochemical, nanoparticles

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Authors: Mahmoud A. Rabah, Said El Sheikh

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This work shows the preparation of chromium nanoparticles from tannery waste solution on glassy carbon by chemical method compared to electrokinetic process. The waste solution contains free and soluble fats, calcium, iron, magnesium and high sodium in addition to the chromium ions. Filtration helps removal of insoluble matters. Diethyl ether successfully extracted soluble fats. The method started by removing calcium as insoluble oxalate salts at hot conditions in a faint acidic medium. The filtrate contains iron, magnesium, chromium ions and sodium chloride in excess. Chromium was separated selectively as insoluble hydroxide sol-gel at pH 6.5, filtered and washed with distilled water. Part of the gel reacted with sulfuric acid to produce chromium sulfate solution having 15-25 g/L concentration. Electrokinetic deposition of chromium nanoparticles on a carbon cathode was carried out using platinum anode under different galvanostatic conditions. The chemical method involved impregnating the carbon specimens with chromium hydroxide gel followed by reduction using hydrazine hydrate or by thermal reduction using hydrogen gas at 1250°C. Chromium grain size was characterized by TEM, FT-IR and SEM. Properties of the Cr grains were correlated to the conditions of the preparation process. Electrodeposition was found to control chromium particles to be more identical in size and shape as compared to the chemical method.

Keywords: chromium, electrodeposition, nanoparticles, tannery waste solution

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Authors: Anis Belhaj Mohamed, Moncef Saidi, Mohamed Soussi, Ibrahim Bouazizi, Monia Ben Jrad

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This paper summarizes the results of Rock-Eval pyrolysis and biomarker data of shale samples collected from the Ordovician age (Llanvirnian-Llandeilian) (Azzel Formation) in the Chotts basin southern part of Tunisia. The results are supported by analysis of cutting samples from wells. The Azzel shales has poor to moderate, occasionally good, potential for sourcing oil and gas with Total Organic Carbon (TOC) content varying from 0.80 to 4.49 % and petroleum potential (PP) values varying between 0.68 to 9.20 Kg of HC/t rock in Baguel and Alaguia wells. However, the Azzel Formation show poor to fair TOC and PP in Elfranig and HajBrahim wells not exceeding 1.10% and 1.05 kg HC/t of rock respectively. The Hydrogen Index (HI) and the Oxygen Index (OI) values of 95–165 mg S2/g TOC and of 33–108 mg CO2/g rock relatively show that the Ordovician shales exhibit type II Kerogen that reached the main oil window stage and that the organic matter was bad preserved, Tmax values of 435 – 448°C indicate the organic matter is mature. The biomarker features of the extract samples are characterized by high proportion of tricyclic terpanes that are dominated by C23 and C21 tricyclic terpanes. The hopanes fraction is dominated by C29 and C30 hopanes. The Ordovician shales show a predominance of C27 over C29 steranes (C27/C29>1) and relatively high proportions of diasteranes supporting the shaly character of the source rock.

Keywords: biomarkers, organic geochemistry, ordovician source rock, diasteranes

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Authors: Manisha Bal, B. C. Meikap

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Hydrogen chloride is the most common acid gas emitted by the industries. HCl gas is listed as Title III hazardous air pollutant. It causes severe threat to the human health as well as environment. So, removal of HCl from flue gases is very imperative. In the present study, submerged self-priming venturi scrubber is chosen to remove the HCl gas with water as a scrubbing liquid. Venturi scrubber is the most popular device for the removal of gaseous pollutants. Main mechanism behind the venturi scrubber is the polluted gas stream enters at converging section which accelerated to maximum velocity at throat section. A very interesting thing in case of submerged condition, venturi scrubber is submerged inside the liquid tank and liquid is entered at throat section because of suction created due to large pressure drop generated at the throat section. Maximized throat gas velocity atomizes the entered liquid into number of tiny droplets. Gaseous pollutant HCl is absorbed from gas to liquid droplets inside the venturi scrubber due to interaction between the gas and water. Experiments were conducted at different throat gas velocity, water level and inlet concentration of HCl to enhance the HCl removal efficiency. The effect of throat gas velocity, inlet concentration of HCl, and water level on removal efficiency of venturi scrubber has been evaluated. Present system yielded very high removal efficiency for the scrubbing of HCl gas which is more than 90%. It is also concluded that the removal efficiency of HCl increases with increasing throat gas velocity, inlet HCl concentration, and water level height.

Keywords: air pollution, HCl scrubbing, mass transfer, self-priming venturi scrubber

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Authors: Michael Huber, Maximilian J. Poller, Jens Tochtermann, Wolfgang Korth, Andreas Jess, Jakob Albert

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Aside from the desulfurisation, the denitrogenation of fuels is of great importance to minimize the environmental impact of transport emissions. The oxidative reaction pathway of organic nitrogen in the catalytic oxidative denitrogenation could be successfully elucidated. This is the first time such a pathway could be traced in detail in non-microbial systems. It was found that the organic nitrogen is first oxidized to nitrate, which is subsequently reduced to molecular nitrogen via nitrous oxide. Hereby, the organic substrate serves as a reducing agent. The discovery of this pathway is an important milestone for the further development of fuel denitrogenation technologies. The United Nations aims to counteract global warming with Net Zero Emissions (NZE) commitments; however, it is not yet foreseeable when crude oil-based fuels will become obsolete. In 2021, more than 50 million barrels per day (mb/d) were consumed for the transport sector alone. Above all, heteroatoms such as sulfur or nitrogen produce SO₂ and NOx during combustion in the engines, which is not only harmful to the climate but also to health. Therefore, in refineries, these heteroatoms are removed by hy-drotreating to produce clean fuels. However, this catalytic reaction is inhibited by the basic, nitrogenous reactants (e.g., quinoline) as well as by NH3. The ion pair of the nitrogen atom forms strong pi-bonds to the active sites of the hydrotreating catalyst, which dimin-ishes its activity. To maximize the desulfurization and denitrogenation effectiveness in comparison to just extraction and adsorption, selective oxidation is typically combined with either extraction or selective adsorption. The selective oxidation produces more polar compounds that can be removed from the non-polar oil in a separate step. The extraction step can also be carried out in parallel to the oxidation reaction, as a result of in situ separation of the oxidation products (ECODS; extractive catalytic oxidative desulfurization). In this process, H8PV5Mo7O40 (HPA-5) is employed as a homogeneous polyoxometalate (POM) catalyst in an aqueous phase, whereas the sulfur containing fuel components are oxidized after diffusion from the organic fuel phase into the aqueous catalyst phase, to form highly polar products such as H₂SO₄ and carboxylic acids, which are thereby extracted from the organic fuel phase and accumulate in the aqueous phase. In contrast to the inhibiting properties of the basic nitrogen compounds in hydrotreating, the oxidative desulfurization improves with simultaneous denitrification in this system (ECODN; extractive catalytic oxidative denitrogenation). The reaction pathway of ECODS has already been well studied. In contrast, the oxidation of nitrogen compounds in ECODN is not yet well understood and requires more detailed investigations.

Keywords: oxidative reaction pathway, denitrogenation of fuels, molecular catalysis, polyoxometalate

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Authors: Derradji Chebli, Abdallah Bouguettoucha, Zoubir Manaa, Amrane Abdeltif

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Pharmaceutical products, such as sulfamethoxazole (SMX) are rejected in the environment at trace level by human and animals (ng/L to mg/L), in their original form or as byproducts. Antibiotics are toxic contaminants for the aquatic environment, owing to their adverse effects on the aquatic life and humans. Even at low concentrations, they can negatively impact biological water treatment leading to the proliferation of antibiotics-resistant pathogens. It is therefore of major importance to develop efficient methods to limit their presence in the aquatic environment. In this aim, advanced oxidation processes (AOP) appear relevant compared to other methods, since they are based on the production of highly reactive free radicals, and especially ●OH. The objective of this work was to evaluate the degradation of SMX by microwave-assisted Fenton reaction (MW/Fe/H2O2). Hydrogen peroxide and ferrous ions concentrations, as well as the microwave power were optimized. The results showed that the SMX degradation by MW/Fe/H2O2 followed a pseudo-first order kinetic. The treatment of 20 mg/L initial SMX by the Fenton reaction in the presence of microwave showed the positive impact of this latter owing to the higher degradation yields observed in a reduced reaction time if compared to the conventional Fenton reaction, less than 5 min for a total degradation. In addition, increasing microwave power increased the degradation kinetics. Irrespective of the application of microwave, the optimal pH for the Fenton reaction remained 3. Examination of the impact of the ionic strength showed that carbonate and sulfate anions increased the rate of SMX degradation.

Keywords: antibiotic, degradation, elimination, fenton, microwave, polluant

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Authors: W. Ketren, J. Wannapeera, Z. Heishun, A. Ryuichi, K. Toshiteru, M. Kouichi, O. Hideaki

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Degradative solvent extraction is the method developed for biomass upgrading by dewatering and fractionation of biomass under the mild condition. However, the conversion mechanism of the degradative solvent extraction method has not been fully understood so far. The rice straw was treated in 1-methylnaphthalene (1-MN) at a different solvent-treatment temperature varied from 250 to 350 ^oC with the residence time for 60 min. The liquid membrane-Fourier Transform Infrared Spectroscopy (FTIR) technique is applied to study the processing mechanism in-depth without separation of the solvent. It has been found that the strength of the oxygen-hydrogen stretching  (3600-3100 cm^-1) decreased slightly with increasing temperature in the range of 300-350 ^oC. The decrease of the hydroxyl group in the solvent soluble suggested dehydration reaction taking place between 300 and 350 ^oC. FTIR spectra in the carbonyl stretching region (1800-1600 cm^-1) revealed the presence of esters groups, carboxylic acid and ketonic groups in the solvent-soluble of biomass. The carboxylic acid increased in the range of 200 to 250 ^oC and then decreased. The prevailing of aromatic groups showed that the aromatization took place during extraction at above 250 ^oC. From 300 to 350 ^oC, the carbonyl functional groups in the solvent-soluble noticeably decreased. The removal of the carboxylic acid and the decrease of esters into the form of carbon dioxide indicated that the decarboxylation reaction occurred during the extraction process.

Keywords: biomass waste, degradative solvent extraction, mechanism, upgrading

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Authors: Sofia Lazareva, Artem Smolentsev

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Fluorescent photochromic materials collect strong interest due to their possible application in organic photonics such as optical logic systems, optical memory, visualizing sensors, as well as characterization of polymers and biological systems. In photochromic fluorescence switching systems the emission of fluorophore is modulated between ‘on’ and ‘off’ via the photoisomerization of photochromic moieties resulting in effective resonance energy transfer (FRET). In current work, we have studied both photochromic and fluorescent properties of several diarylethenes. It was found that coloured forms of these compounds are not fluorescent because of the efficient intramolecular energy transfer. Spectral and photochromic parameters of investigated substances have been measured in five solvents having different polarity. Quantum yields of photochromic transformation A↔B ΦA→B and ΦB→A as well as B isomer extinction coefficients were determined by kinetic method. It was found that the photocyclization reaction quantum yield of all compounds decreases with the increase of solvent polarity. In addition, the solvent polarity is revealed to affect fluorescence significantly. Increasing of the solvent dielectric constant was found to result in a strong shift of emission band position from 450 nm (nhexane) to 550 nm (DMSO and ethanol) for all three compounds. Moreover, the emission intensive in polar solvents becomes weak and hardly detectable in n-hexane. The only one exception in the described dependence is abnormally low fluorescence quantum yield in ethanol presumably caused by the loss of electron-donating properties of nitrogen atom due to the protonation. An effect of the protonation was also confirmed by the addition of concentrated HCl in solution resulting in a complete disappearance of the fluorescent band. Excited state dynamics were investigated by ultrafast optical spectroscopy methods. Kinetic curves of excited states absorption and fluorescence decays were measured. Lifetimes of transient states were calculated from the data measured. The mechanism of ring opening reaction was found to be polarity dependent. Comparative analysis of kinetics measured in acetonitrile and hexane reveals differences in relaxation dynamics after the laser pulse. The most important fact is the presence of two decay processes in acetonitrile, whereas only one is present in hexane. This fact supports an assumption made on the basis of steady-state preliminary experiments that in polar solvents occur stabilization of TICT state. Thus, results achieved prove the hypothesis of two channel mechanism of energy relaxation of compounds studied.

Keywords: diarylethenes, fluorescence switching, FRET, photochromism, TICT state

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Authors: Forrest Kaatz, Adhemar Bultheel

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We use an informational statistical mechanics approach to study the catalytic thermodynamics of platinum and palladium cuboctahedral nanoclusters. Nanoclusters and their adatoms are viewed as chemical graphs with a nearest neighbor adjacency matrix. We use the Morse potential to determine bond energies between cluster atoms in a coordination type calculation. We use adsorbate energies calculated from density functional theory (DFT) to study the adatom effects on the thermodynamic quantities, which are derived from a Hamiltonian. Oxygen radical and molecular adsorbates are studied on platinum clusters and hydrogen on palladium clusters. We calculate the entropy, free energy, and total energy as the coverage of adsorbates increases from bridge and hollow sites on the surface. Thermodynamic behavior versus adatom coverage is related to the structural distribution of adatoms on the nanocluster surfaces. The thermodynamic functions are characterized using a simple adsorption model, with linear trends as the coverage of adatoms increases. The data exhibits size effects for the measured thermodynamic properties with cluster diameters between 2 and 5 nm. Entropy and enthalpy calculations of Pt-O2 compare well with previous theoretical data for Pt(111)-O2, and our Pd-H results show similar trends as experimental measurements for Pd-H2 nanoclusters. Our methods are general and may be applied to wide variety of nanocluster adsorbate systems.

Keywords: catalytic thermodynamics, palladium nanocluster absorbates, platinum nanocluster absorbates, statistical mechanics

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Authors: Gustavo G. Shimamoto, Matthieu Tubino

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The characterization and the quality of biodiesel samples are checked by determining several parameters. Considering a large number of analysis to be performed, as well as the disadvantages of the use of toxic solvents and waste generation, multivariate calibration is suggested to reduce the number of tests. In this work, hydrogen nuclear magnetic resonance (1H NMR) spectra were used to build multivariate models, from partial least squares (PLS) regression, in order to determine simultaneously six important characterizing and/or quality parameters of biodiesels: density at 20 ºC, kinematic viscosity at 40 ºC, iodine value, acid number, oxidative stability, and water content. Biodiesels from twelve different oils sources were used in this study: babassu, brown flaxseed, canola, corn, cottonseed, macauba almond, microalgae, palm kernel, residual frying, sesame, soybean, and sunflower. 1H NMR reflects the structures of the compounds present in biodiesel samples and showed suitable correlations with the six parameters. The PLS models were constructed with latent variables between 5 and 7, the obtained values of r(cal) and r(val) were greater than 0.994 and 0.989, respectively. In addition, the models were considered suitable to predict all the six parameters for external samples, taking into account the analytical speed to perform it. Thus, the alliance between 1H NMR and PLS showed to be appropriate to characterize and evaluate the quality of biodiesels, reducing significantly analysis time, the consumption of reagents/solvents, and waste generation. Therefore, the proposed methods can be considered to adhere to the principles of green chemistry.

Keywords: biodiesel, multivariate calibration, nuclear magnetic resonance, quality parameters

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Authors: Mohammad Sabbagh

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Anyone who reads the Torah or the Quran learns that GOD created everything that is around us, seen and unseen, in six days. Within HIS plan of creation, HE placed for us a key proof of HIS existence which is essentially computers and the ability to program them. Digital computer programming began with binary instructions, which eventually evolved to what is known as high-level programming languages. Any programmer in our modern time can attest that you are essentially giving the computer commands by words and when the program is compiled, whatever is processed as output is limited to what the computer was given as an ability and furthermore as an instruction. So one can deduce that GOD created everything around us with HIS words, programming everything around in six days, just like how we can program a virtual world on the computer. GOD did mention in the Quran that one day where GOD’s throne is, is 1000 years of what we count; therefore, one might understand that GOD spoke non-stop for 6000 years of what we count, and gave everything it’s the function, attributes, class, methods and interactions. Similar to what we do in object-oriented programming. Of course, GOD has the higher example, and what HE created is much more than OOP. So when GOD said that everything is already predetermined, it is because any input, whether physical, spiritual or by thought, is outputted by any of HIS creatures, the answer has already been programmed. Any path, any thought, any idea has already been laid out with a reaction to any decision an inputter makes. Exalted is GOD!. GOD refers to HIMSELF as The Fastest Accountant in The Quran; the Arabic word that was used is close to processor or calculator. If you create a 3D simulation of a supernova explosion to understand how GOD produces certain elements and fuses protons together to spread more of HIS blessings around HIS skies; in 2022 you are going to require one of the strongest, fastest, most capable supercomputers of the world that has a theoretical speed of 50 petaFLOPS to accomplish that. In other words, the ability to perform one quadrillion (1015) floating-point operations per second. A number a human cannot even fathom. To put in more of a perspective, GOD is calculating when the computer is going through those 50 petaFLOPS calculations per second and HE is also calculating all the physics of every atom and what is smaller than that in all the actual explosion, and it’s all in truth. When GOD said HE created the world in truth, one of the meanings a person can understand is that when certain things occur around you, whether how a car crashes or how a tree grows; there is a science and a way to understand it, and whatever programming or science you deduce from whatever event you observed, it can relate to other similar events. That is why GOD might have said in The Quran that it is the people of knowledge, scholars, or scientist that fears GOD the most! One thing that is essential for us to keep up with what the computer is doing and for us to track our progress along with any errors is we incorporate logging mechanisms and backups. GOD in The Quran said that ‘WE used to copy what you used to do’. Essentially as the world is running, think of it as an interactive movie that is being played out in front of you, in a full-immersive non-virtual reality setting. GOD is recording it, from every angle to every thought, to every action. This brings the idea of how scary the Day of Judgment will be when one might realize that it’s going to be a fully immersive video when we would be getting and reading our book.

Keywords: programming, the Quran, object orientation, computers and humans, GOD

Procedia PDF Downloads 87

Authors: Maysoon Khalil Askar

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The delineation of possible areas of corrosion along the external face of an underground oil pipeline in Trunk line of Al- Garraf oil field was investigated using the horizontal electrical resistivity profiling technique and study the contribution of pH, Moisture Content in Soil and Presence chlorides, sulfates and total dissolve salts in soil and water. The test sites represent a physical and chemical properties of soils. The hydrogen-ion concentration of soil and groundwater range from 7.2 to 9.6, and the resistivity values of the soil along the pipeline were obtained using the YH302B model resistivity meter having values between 1588 and 720 Ohm-cm. the chloride concentration in soil and groundwater is high (more than 1000 ppm), total soulable salt is more than 5000 ppm, and sulphate range from 0.17% and 0.98% in soil and more than 600 ppm in groundwater. The soil is poor aeration, the soil texture is fine (clay and silt soil), the water content is high (the groundwater is close to surface), the chloride and sulphate is high in the soil and groundwater, the total soulable salt is high in ground water and finally the soil electric resistivity is low that the soil is very corrosive and there is the possibility of the pipeline failure. These methods applied in the study are quick, economic and efficient for detecting along buried pipelines which need to be protected. Routine electrical geophysical investigations along buried oil pipelines should be undertaken for the early detection and prevention of pipeline failure with its attendant environmental, human and economic consequences.

Keywords: soil resistivity, corrosion, cathodic protection, chloride concentration, water content

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Authors: Chaoqun Tan, Naiyun Gao, Xiaoyan Xin

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Perxymonosulfate (PMS)-based oxidation processes, as an alternative of hydrogen peroxide-based oxidation processes, are more and more popular because of reactive radical species (SO4-•, OH•) produced in systems. Magnetic nano-scaled particles Fe3O4 and ferrous anion (Fe2+) were studied for the activation of PMS for degradation of acetaminophen (APAP) in water. The Fe3O4 MNPs were found to effectively catalyze PMS for APAP and the reactions well followed a pseudo-first-order kinetics pattern (R2>0.95). While the degradation of APAP in PMS-Fe2+ system proceeds through two stages: a fast stage and a much slower stage. Within 5 min, approximately 7% and 18% of 10 ppm APAP was accomplished by 0.2 mM PMS in Fe3O4 (0.8g/L) and Fe2+ (0.1mM) activation process. However, as reaction proceed to 120 min, approximately 75% and 35% of APAP was removed in Fe3O4 activation process and Fe2+ activation process, respectively. Within 120 min, the mineralization of APAP was about 7.5% and 5.0% (initial APAP of 10 ppm and [PMS]0 of 0.2 mM) in Fe3O4-PMS and Fe2+-PMS system, while the mineralization could be greatly increased to about 31% and 40% as [PMS]0 increased to 2.0 mM in in Fe3O4-PMS and Fe2+-PMS system, respectively. At last, the production of reactive radical species were validated directly from Electron Paramagnetic Resonance (ESR) tests with 0.1 M 5,5-Dimethyl-1-pyrrolidine N-oxide (DMPO). Plausible mechanisms on the radical generation from Fe3O4 and Fe2+ activation of PMS are proposed on the results of radial identification tests. The results demonstrated that Fe3O4 MNPs activated PMS and Fe2+ anion activated PMS systems are promising technologies for water pollution caused by contaminants such as pharmaceutical. Fe3O4-PMS system is more suitable for slowly remediation, while Fe2+-PMS system is more suitable for fast remediation.

Keywords: acetaminophen, peroxymonosulfate, radicals, Electron Paramagnetic Resonance (ESR)

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Authors: W. Sornlar, S. Supothina, A. Wannagon

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Lightweight geopolymer can be prepared by using some foaming agents, such as metal powders or hydrogen peroxide; however, it is difficult to control the generated cell size due to the high reactivity of the system. This study aims to investigate the influence of Sodium Lauryl Ether Sulfate (SLES) foam addition and curing temperature on the physical, mechanical, thermal, and microstructure behaviors of the lightweight kaolinite-based geopolymer. To provide porous structure, the geopolymer paste was mixed with 0-15 wt% of SLES foam before casting into the mold. Testing and characterizations were carried out after 28 days. The results showed that SLES foam generated the regular and spherical macropores, which were well distributed in the geopolymer samples. The total porosity increased as SLES foam increased, similarly as the apparent porosity and water absorption. On the other hand, the bulk density and mechanical strength decreased as SLES foam increased. Curing temperature was studied simultaneously due to it strongly affects the mechanical strength of geopolymer. In this study, rising of curing temperature from 27 to 50°C (at 75% relative humidity) improved the compressive strength of samples but deteriorated after curing at 60°C. Among them, the composition of 15 wt% SLES foam (NF15) presented the highest porosity (70.51-72.89%), the lowest density (0.68-0.73 g/cm³), and very low thermal conductivity (0.172-0.197 W/mK). It had the proper compressive strength of 4.21-4.74 MPa that can be applied for the thermal insulation.

Keywords: lightweight, kaolinite-based geopolymer, curing temperature, foaming agent, thermal conductivity

Procedia PDF Downloads 162

Authors: Fadime Eryılmaz Pehlivan

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Anthocyanins are important plant pigments having roles in many physiological and ecological functions; that are controlled by numerous regulatory factors. The accumulation of anthocyanins in Z. mays cause the plants stems to exhibit red coloration when encountering gradually increasing copper treatments (1, 5, and 10 mM of Cu in a period of 5 days) on maize seedlings. Stress injury was measured in terms of chlorophyll (a and b), carotenoid and anthocyanin contents, malondialdehyde (MDA), hydrogen peroxide (H2O2). Carotenoid and anthocyanin contents dramatically increased by increasing concentrations of Cu stress. MDA and H2O2 levels were found to significantly increase at high Cu treatments (5 and 10 mM of Cu). Chlorophyll content was observed to be highest at 1 mM Cu and then decreased at 5 and 10 mM of Cu. In addition, significant increases were determined in the activities of catalase (CAT), superoxide dismutase (SOD), glutathione reductase (GR) and ascorbate peroxidase (APX) under high Cu concentrations, while glutathione S-transferase (GST) and peroxidase (POX) activities showed no change. Treatments above 5 and 10 mM of Cu triggered copper stress in maize seedlings. The results of this study provide evidence that maize seedlings represent a high tolerance to gradually increasing copper treatments. Improved copper tolerance may relate to high anthocyanin, and carotenoid content besides antioxidant enzyme activity may improve the metal chelating ability of anthocyanin pigments. Data presented in this study may also contribute to a better understanding of phytoremediation studies in maize exposed to high copper contenting soils.

Keywords: anthocyanin, copper, maize , antioxidant

Procedia PDF Downloads 126

Authors: Christian C. Vaso, Rinlee Butch M. Cervera

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Solid oxide electrolysis cell (SOEC) is a promising technology for hydrogen production that will contribute to the sustainable energy of the future. An important component of this SOEC is the anode material and one of the promising anode material for such application is the Sr-doped LaMnO3 (LSM) and Yttrium-stabilized ZrO2 (YSZ) composite material. In this study, LSM/YSZ with different weight percent compositions of LSM and YSZ were synthesized using solid-state reaction method. The obtained samples, 60LSM/40YSZ, 50LSM/50YSZ, and 40LSM/60YSZ, were fully characterized for its microstructure using X-ray diffraction, FTIR, and SEM/EDS. EDS analysis confirmed the elemental composition and distribution of the synthesized samples. Surface morphology of the sample using SEM exhibited a well sintered and densified samples and revealed a beveled cube-like LSM morphology while the YSZ phase appeared to have a sphere-like microstructure. Density measurements using Archimedes principle showed relative densities greater than 90%. In addition, AC impedance measurement of the synthesized samples have been investigated at intermediate temperature range (400-700 °C) in an inert and oxygen gas flow environment. At pure states, LSM exhibited a high electronic conductivity while YSZ demonstrated an ionic conductivity of 3.25 x 10-4 S/cm at 700 °C under Oxygen gas environment with calculated activation energy of 0.85eV. The composite samples were also studied and revealed that as the YSZ content of the composite electrode increases, the total conductivity decreases.

Keywords: ceramic composites, fuel cells, strontium lanthanum manganite, yttria partially-stabilized zirconia

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Authors: Mohamed Ziyaina, Ahlam Rajab, Khadija Alkhweldi, Wafia Algami, Omer Al. Toumi, Barbara Rasco1

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In recent years, there has been a growing interest in monitoring heavy metal contamination in food products. Spices can improve the taste of food and can also be a source of many bioactive compounds but can unfortunately, also be contaminated with dangerous materials, potentially heavy metals. This study was conducted to investigate lead (Pb) and cadmium (Cd) contamination in selected spices commonly consumed in Libya including Capsicum frutescens (chili pepper) Piper nigrum, (black pepper), Curcuma longa (turmeric), and mixed spices (HRARAT) which consist of a combination of: Alpinia officinarum, Zingiber officinale and Cinnamomum zeylanicum. Spices were analyzed by atomic absorption spectroscopy after digestion with nitric acid/hydrogen peroxide. The highest level of lead (Pb) was found in Curcuma longa and Capsicum frutescens in wholesale markets (1.05 ± 0.01 mg/kg, 0.96 ± 0.06 mg/kg). Cadmium (Cd) levels exceeded FAO/WHO permissible limit. Curcuma longa and Piper nigrum sold in retail markets had a high concentration of Cd (0.36 ± 0.09, 0.35 ± 0.07 mg/kg, respectively) followed by (0.32 ± 0.04 mg/kg) for Capsicum frutescens. Mixed spices purchased from wholesale markets also had high levels of Cd (0.31 ± 0.08 mg/kg). Curcuma longa and Capsicum frutescens may pose a food safety risk due to high levels of lead and cadmium. Cadmium levels exceeded FAO/WHO recommendations (0.2 ppm) for Piper nigrum, Curcuma longa, and mixed spices (HRARAT).

Keywords: heavy metals, lead, cadmium determination, spice

Procedia PDF Downloads 613

Authors: Anupriya, Bikramjit Sinfh, Radhay Shyam

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In order to improve mixing phenomena and combustion processes in supersonic flow, the current work has concentrated on identifying the ideal cavity parameters using CFD ANSYS Fluent. Offset ratios (OR) and aft ramp angles () have been manipulated in simulations of several models, but the length-to-depth ratio has remained the same. The length-to-depth ratio of all cavity flows is less than 10, making them all open. Hydrogen fuel was injected into a supersonic air flow with a Mach number of 3.75 using a chamber with a 1 mm diameter and a transverse slot nozzle. The free stream had conditions of a pressure of 1.2 MPa, a temperature of 299K, and a Reynolds number of 2.07x107. This method has the ability to retain a flame since the cavity facilitates rapid mixing of fuel and oxidizer and decreases total pressure losses. The impact of the cavity on combustion efficiency and total pressure loss is discussed, and the results are compared to those of a model without a cavity. Both the mixing qualities and the combustion processes were enhanced in the model with the cavity. The overall pressure loss as well as the effectiveness of the combustion process both increase with the increase in the ramp angle to the rear. When OR is increased, however, resistance to the supersonic flow field is reduced, which has a detrimental effect on both parameters. For a given ramp height, larger pressure losses were observed at steeper ramp angles due to increased eddy-viscous turbulent flow and increased wall drag.

Keywords: total pressure loss, flame holder, supersonic combustion, combustion efficiency, cavity, nozzle

Procedia PDF Downloads 67

Authors: Javed Iqbal, R. Ahmed, M. A. Baig

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We present new data on the optical emission spectra of the laser produced lead plasma using a pulsed Nd:YAG laser at 1064 nm (pulse energy 400 mJ, pulse width 5 ns, 10 Hz repetition rate) in conjunction with a set of miniature spectrometers covering the spectral range from 200 nm to 720 nm. Well resolved structure due to the 6p7s → 6p2 transition array of neutral lead and a few multiplets of singly ionized lead have been observed. The electron temperatures have been calculated in the range (9000 - 10800) ± 500 K using four methods; two line ratio, Boltzmann plot, Saha-Boltzmann plot and Morrata method whereas, the electron number densities have been determined in the range (2.0 – 8.0) ± 0.6 ×1016 cm-3 using the Stark broadened line profiles of neutral lead lines, singly ionized lead lines and hydrogen Hα-line. Full width at half maximum (FWHM) of a number of neutral and singly ionized lead lines have been extracted by the Lorentzian fit to the experimentally observed line profiles. Furthermore, branching fractions have been deduced for eleven lines of the 6p7s → 6p2 transition array in lead whereas the absolute values of the transition probabilities have been calculated by combining the experimental branching fractions with the life times of the excited levels The new results are compared with the existing data showing a good agreement.

Keywords: LIBS, plasma parameters, transition probabilities, branching fractions, stark width

Procedia PDF Downloads 261