Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 2391

World Academy of Science, Engineering and Technology

[Chemical and Molecular Engineering]

Online ISSN : 1307-6892

2391 A Study on the Synthesis and Antioxidant Activity of Hybrid Pyrazoline Integrated with Pyrazole and Thiazole Nuclei

Authors: Desta Gebretekle Shiferaw, Balakrishna Kalluraya


Pyrazole is an aromatic five-membered heterocycle with two nitrogen and three carbon atoms in its ring structure. According to the literature, pyrazoline, pyrazole, and thiazole-containing moieties are found in various drug structures and are responsible for nearly all pharmacological effects. The pyrazoline linked to pyrazole moiety carbothioamides was synthesized via the reaction of pyrazole-bearing chalcones (3-(5-chloro-3-methyl-¹-phenyl-1H-pyrazol-4-yl)-¹-(substituted aryl) prop-2-ene-¹-one derivatives) with a nucleophile thiosemicarbohyrazide by heating in ethanol using fused sodium acetate as a catalyst. Then the carbothioamide derivatives were converted into the pyrazoline hybrid to pyrazole and thiazole derivatives by condensing with substituted phenacyl bromide in alcohol in a basic medium. Next, the chemical structure of the newly synthesized molecules was confirmed by IR, 1H-NMR, and mass spectral data. Further, they were screened for their in vitro antioxidant activity. Compared to butylated hydroxy anisole (BHA)., the antioxidant data showed that the synthesized compounds had good to moderate activity.

Keywords: pyrazoline-pyrazole carbothioamide derivatives, pyrazoline-pyrazole-thiazole derivatives, spectral studies, antioxidant activity

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2390 Catalytic Conversion of Methane into Benzene over CZO Promoted Mo/HZSM-5 for Methane Dehydroaromatization

Authors: Deepti Mishra, Arindam Modak, K. K. Pant, Xiu Song Zhao


The promotional effect of mixed ceria-zirconia oxides (CZO) over the Mo/HZSM-5 catalyst for methane dehydroaromatization (MDA) reaction was studied. The surface and structural properties of the synthesized catalyst were characterized using a range of spectroscopic and microscopic techniques, and the correlation between catalytic properties and its performance for MDA reaction is discussed. The impregnation of CZO solid solution on Mo/HZSM-5 was observed to give an excellent catalytic performance and improved benzene formation rate (4.5 μmol/gcat. s) as compared to the conventional Mo/HZSM-5 (3.1 μmol/gcat. s) catalyst. In addition, a significant reduction in coke formation was observed in the CZO-modified Mo/HZSM-5 catalyst. The prevailing comprehension for higher catalytic activity could be because of the redox properties of CZO deposited Mo/HZSM-5, which acts as a selective oxygen supplier and performs hydrogen combustion during the reaction, which is indirectly probed by O₂-TPD and H₂-TPR analysis. The selective hydrogen combustion prevents the over-oxidation of aromatic species formed during the reaction while the generated steam helps in reducing the amount of coke generated in the MDA reaction. Thus, the advantage of CZO incorporated Mo/HZSM-5 is manifested as it promotes the reaction equilibrium to shift towards the formation of benzene which is favourable for MDA reaction.

Keywords: Mo/HZSM-5, ceria-zirconia (CZO), in-situ combustion, methane dehydroaromatization

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2389 Production of Pour Point Depressant for Paraffinic Crude Oils

Authors: Mosaad Attia Elkasaby


The crude oil contains paraffines, aromatics, and asphaltenes in addition to some organic impurities, with increasing demands to reduce the cost of crude oil production, the uses of a pour point depressant is mandatory to maintain good flow rate. The wax materials cause many problems during production, storage, and transport, especially at low temperature, as these waxes tend, at low temperatures, to precipitate on the wall lines, thus leads to the high viscosity of crude oil and impede the flow rate, which represents an additional burden for crude oil pumping system from the place of production to the refinery. There are many ways to solve this problem, including, but not limited to, heat the crude and the use of organic solvents. But one of the most important disadvantages of these methods is the high economic cost. The aim of this innovation is to manufacture some polymeric materials (polymers based on aniline) that are processed locally that can be used as a pour point depressant of crude oil. For the first time, polymer based on aniline is modified and used with a number of organic solvents and tested with solvent (Styrene). It was found that the polymer based on aniline, when modified, had full solubility in styrene, unlike other organic solvent that was used in the past, such as chloroform and toluene. We also used a new solvent (PONA) that is obtained from the process of hydrotreating and separation of straight run naphtha to dissolve polymer based on aniline as a pour point depressant of crude oil. This innovative include studies conducted on highly paraffinic crude oil (C.O.1 and C.O.2). On using concentration (2500 ppm) of polymer based on aniline, the pour point of crude oil has decreased from +33 to - 9°C in case of crude oil (C.O.1) and from + 42 to – 6°C in case crude oil (C.O.2) at the same concentration.

Keywords: PPD, aniline, paraffinic crude oils, polymers

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2388 Essential Oil Encapsulated into Succinic Acid Modified Beta-Cyclodextrin: Characterization, Docking Study, and Antifungal Activity

Authors: Amine Ez-Zoubi, Abdellah Farah


Because of their effectiveness and environmental safety, many essential oils have been investigated as biopesticides. Nevertheless, the encapsulation process is necessary to improve its physical, chemical, and biological properties. Therefore, the purpose of this paper was to study the physicochemical characteristics, and antifungal activity of the Artemisia Herba-Alba essential oil (HAEO) encapsulated in succinic acid modified β-CD (SACD). A yellowish oil was obtained from plant A. Herba-Alba using hydrodistillation and GC-MS was used to identify the chemical composition, in which α-Thujone (65.0%) was the main component in HAEO. The succinic acid has been esterified via the hydroxyl groups in β-CD to produce SACD. In addition, the inclusion complex formation of HAEO and SACD was generated according to the co-precipitation method and was analyzed by several techniques. The antifungal activity in vitro was examined against Botrytis cinerea by direct contact with a potato dextrose agar culture medium. At a 0.1 % concentration, the HAEO in encapsulated form showed higher potential for the control of B. cinerea when compared to the EO in free form (38.34 to 12%). Thus, these results produced evidence that the encapsulation of EOs in SACD can be useful for the development of B.cinerea inhibitors and a promising alternative biopesticide.

Keywords: Artemisia Herba-Alba essential oil, succinic acid modified β-cyclodextrin, inclusion complex, co-precipitation, Botrytis cinerea, direct contact

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2387 Pb and NI Removal from Aqueous Environment by Green Synthesized Iron Nanoparticles Using Fruit Cucumis Melo and Leaves of Ficus Virens

Authors: Amandeep Kaur, Sangeeta Sharma


Keeping in view the serious entanglement of heavy metals ( Pb+2 and Ni+2) ions in an aqueous environment, a rapid search for efficient adsorbents for the adsorption of heavy metals has become highly desirable. In this quest, green synthesized Fe np’s have gathered attention because of their excellent adsorption capability of heavy metals from aqueous solution. This research report aims at the fabrication of Fe np’s using the fruit Cucumis melo and leaves of Ficus virens via a biogenic synthesis route. Further, synthesized CM-Fe-np’s and FV-Fe-np’s have been tested as potential bio-adsorbents for the removal of Pb+2 and Ni+2 by carrying out adsorption batch experiments. The influence of myriad parameters like initial concentration of Pb/Ni (5,10,15,20,25 mg/L), contact time (10 to 200 min.), adsorbent dosage (0.5, 0.10, 0.15 mg/L), shaking speed (120 to 350 rpm) and pH value (6,7,8,9) has been investigated. The maximum removal with CM-Fe-np’s and FV-Fe-np’s has been achieved at pH 7, metal conc. 5 mg/L, dosage 0.9 g/L, shaking speed 200 rpm and reaction contact time 200 min during the adsorption experiment. The results obtained are found to be in accordance with Freundlich and Langmuir's adsorption models; consequently, they could be highly applicable to the wastewater treatment plant.

Keywords: adsorption, biogenic synthesis, nanoparticles, nickel, lead

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2386 Understanding the Utilization of Luffa Cylindrica in the Adsorption of Heavy Metals to Clean Up Wastewater

Authors: Akanimo Emene, Robert Edyvean


In developing countries, a low cost method of wastewater treatment is highly recommended. Adsorption is an efficient and economically viable treatment process for wastewater. The utilisation of this process is based on the understanding of the relationship between the growth environment and the metal capacity of the biomaterial. Luffa cylindrica (LC), a plant material, was used as an adsorbent in adsorption design system of heavy metals. The chemically modified LC was used to adsorb heavy metals ions, lead and cadmium, from aqueous environmental solution at varying experimental conditions. Experimental factors, adsorption time, initial metal ion concentration, ionic strength and pH of solution were studied. The chemical nature and surface area of the tissues adsorbing heavy metals in LC biosorption systems were characterised by using electron microscopy and infra-red spectroscopy. It showed an increase in the surface area and improved adhesion capacity after chemical treatment. Metal speciation of the metal ions showed the binary interaction between the ions and the LC surface as the pH increases. Maximum adsorption was shown between pH 5 and pH 6. The ionic strength of the metal ion solution has an effect on the adsorption capacity based on the surface charge and the availability of the adsorption sites on the LC. The nature of the metal-surface complexes formed as a result of the experimental data were analysed with kinetic and isotherm models. The pseudo second order kinetic model and the two-site Langmuir isotherm model showed the best fit. Through the understanding of this process, there will be an opportunity to provide an alternative method for water purification. This will be provide an option, for when expensive water treatment technologies are not viable in developing countries.

Keywords: adsorption, luffa cylindrica, metal-surface complexes, pH

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2385 Chemical Properties of Yushania alpina and Bamusa oldhamii Bamboo Species

Authors: Getu Dessalegn Asfaw, Yalew Dessalegn Asfaw


This research aims to examine the chemical composition of bamboo species in Ethiopia under the effect of age and culm height. The chemical composition of bamboo species in Ethiopia has not been investigated so far. The highest to the lowest cellulose and hemicellulose contents are Injibara (Y. alpina), Mekaneselam (Y. alpina), and Kombolcha (B. oldhamii), whereas lignin, extractives, and ash contents are Kombolcha, Mekanesealm, and Injibra, respectively. As a result of this research, the highest and lowest cellulose, hemicelluloses and lignin contents are at the age of 2 and 1 year old, respectively. Whereas extractives and ash contents are decreased at the age of the culm matured. The cellulose, hemicelluloses, lignin, and ash contents of the culm increase from the bottom to top along the height, however, extractive contents decrease from the bottom to top position. The cellulose content of Injibara, Kombolch, and Mekaneselam bamboo was recorded at 51±1.7–53±1.8%, 45±1.6%–48±1.5%, and 48±1.8–51±1.6%, and hemicelluloses content was measured at 20±1.2–23±1.1%, 17±1.0–19±0.9%, and 18±1.0–20±1.0%, lignin content was measured 19±1.0–21±1.1%, 27±1.2–29±1.1%, and 21±1.1–24±1.1%, extractive content was measured 3.9±0.2 –4.5±0.2%, 6.6±0.3–7.8±0.4%, and 4.7±0.2–5.2±0.1%, ash content was measured 1.6±0.1–2.1±0.1%, 2.8±0.1–3.5±0.2%, and 1.9±0.1–2.5±0.1% at the ages of 1–3 years old, respectively. This result demonstrated that bamboo species in Ethiopia can be a source of feedstock for lignocelluloses ethanol and bamboo composite production since they have higher cellulose content.

Keywords: age, bamboo species, culm height, chemical composition

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2384 Modeling and Optimal Control of Acetylene Catalytic Hydrogenation Reactor in Olefin Plant by Artificial Neural Network

Authors: Faezeh Aghazadeh, Mohammad Javad Sharifi


The application of neural networks to model a full-scale industrial acetylene hydrogenation in olefin plant has been studied. The operating variables studied are the, input-temperature of the reactor, output-temperature of the reactor, hydrogen ratio of the reactor, [C₂H₂]input, and [C₂H₆]input. The studied operating variables were used as the input to the constructed neural network to predict the [C₂H₆]output at any time as the output or the target. The constructed neural network was found to be highly precise in predicting the quantity of [C₂H₆]output for the new input data, which are kept unaware of the trained neural network showing its applicability to determine the [C₂H₆]output for any operating conditions. The enhancement of [C₂H₆]output as compared with [C₂H₆]input was a consequence of low selective acetylene hydrogenation to ethylene.

Keywords: acetylene hydrogenation, Pd-Ag/Al₂O₃, artificial neural network, modeling, optimal design

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2383 Molecular Engineering of Intrinsically Microporous Polybenzimidazole for Energy-efficient Gas Separation

Authors: Mahmoud Abdulhamid, Rifan Hardian, Prashant Bhatt, Shuvo Datta, Adrian Ramirez, Jorge Gascon, Mohamed Eddaoudi, Gyorgy Szekely


Polybenzimidazole (PBI) is a high-performance polymer that exhibits high thermal and chemical stability. However, it suffers from low porosity and low fractional free volume, which hinder its application as separation material. Herein, we demonstrate the molecular engineering of gas separation materials by manipulating a PBI backbone possessing kinked moieties. PBI was selected as it contains NH groups which increase the affinity towards CO₂, increase sorption capacity, and favors CO₂ over other gasses. We have designed and synthesized an intrinsically microporous polybenzimidazole (iPBI) featuring a spirobisindane structure. Introducing a kinked moiety in conjunction with crosslinking enhanced the polymer properties, markedly increasing the gas separation performance. In particular, the BET surface area of PBI increased 30-fold by replacing a flat benzene ring with a kinked structure. iPBI displayed a good CO₂ uptake of 1.4 mmol g⁻¹ at 1 bar and 3.6 mmol g⁻¹ at 10 bar. Gas sorption uptake and breakthrough experiments were conducted using mixtures of CO₂/CH₄ (50%/50%) and CO₂/N₂ (50%/50%), which revealed the high selectivity of CO₂ over both CH₄ and N₂. The obtained CO₂/N₂ selectivity is attractive for power plant flue gas application requiring CO₂ capturing materials. Energy and process simulations of biogas CO₂ removal demonstrated that up to 70% of the capture energy could be saved when iPBI was used rather than the current amine technology (methyl diethanolamine [MDEA]). Similarly, the combination of iPBI and MDEA in a hybrid system exhibited the highest CO₂ capture yield (99%), resulting in nearly 50% energy saving. The concept of enhancing the porosity of PBI using kinked moieties provides new scope for designing highly porous polybenzimidazoles for various separation processes.

Keywords: polybenzimidazole (PBI), intrinsically microporous polybenzimidazole (iPBI), gas separation, pnergy and process simulations

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2382 Molecular Motors in Smart Drug Delivery Systems

Authors: Ainoa Guinart, Maria Korpidou, Daniel Doellerer, Cornelia Palivan, Ben L. Feringa


Stimuli responsive systems arise from the need to meet unsolved needs of current molecular drugs. Our study presents the design of a delivery system with high spatiotemporal control and tuneable release profiles. We study the incorporation of a hydrophobic synthetic molecular motor into PDMS-b-PMOXA block copolymer vesicles to create a self-assembled system. We prove their successful incorporation and selective activation by low powered visible light (λ 430 nm, 6.9 mW). We trigger the release of a fluorescent dye with high release efficiencies over sequential cycles (up to 75%) with the ability to turn on and off the release behaviour on demand by light irradiation. Low concentrations of photo-responsive units are proven to trigger release down to 1 mol% of molecular motor. Finally, we test our system in relevant physiological conditions using a lung cancer cell line and the encapsulation of an approved drug. Similar levels of cell viability are observed compared to the free-given drugshowing the potential of our platform to deliver functional drugs on demand with the same efficiency and lower toxicity.

Keywords: molecular motor, polymer, drug delivery, light-responsive, cancer, selfassembly

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2381 First Principle-Based Dft and Microkinetic Simulation of Co-Conversion of Carbon Dioxide and Methane on Single Iridium Atom Doped Hematite with Surface Oxygen Defect

Authors: Kefale W. Yizengaw, Delele Worku Ayele, Jyh-Chiang Jiang


The catalytic co-conversion of CO₂ and CH₄ to value-added compounds has become one of the promising approaches to addressing global climate change by having valuable fossil fuels. Thedirect co-conversion of CO₂ and CH₄ to value-added compounds is attractive but tremendously challenging because of both molecules' thermodynamic stability and kinetic inertness. In the present study, a single iridium atom doped and a single oxygen atom defect hematite (110)surface model catalyst, which can comprehend direct C–O coupling based on simultaneous activation of CO2 and CH4 was studied using density functional theory plus U (DFT + U)calculations. The presence of dual active sites on the Ir/Fe₂O₃(110)-OV surface catalyst enablesCO₂ activation on the Ir site and CH₄ activation at the defect site. The electron analysis for the theco-adsorption of CO₂ and CH₄ deals with the electron redistribution on the surface and clearly shows the synergistic effect for simultaneous CO₂ and CH₄ activation on Ir/α- Fe₂O₃(110)-OVsurface. The microkinetic analysis shows that the dissociation of CH4 to CH3 * and H* plays an excellent role in the C–O coupling. The coverage analysis for the intermediate products of the microkinetic simulation results indicates that C–O coupling is the reaction limiting step. Finally, after the CH₃O* intermediate product species is produced, the radical hydrogen species spontaneously diffuse to the CH3O* intermediate product to form methanol at around 490 [K]. The present work provides mechanistic and kinetic insights into the direct C–O coupling of CO₂and CH₄, which could help design more-efficient catalysts.

Keywords: co-conversion, C–O coupling, doping, oxygen vacancy, microkinetic

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2380 Mass-Transfer Processes of Textile Dyes Adsorption onto Food Waste Adsorbent

Authors: Amel Asselah, Nadia Chabli, Imane Haddad


The adsorption of methylene blue and congo red dyes in an aqueous solution, on a food waste adsorbent: potato peel, and on a commercial adsorbent: activated carbon powder, was investigated using batch experiments. The objective of this study is the valorization of potato peel by its application in the elimination of these dyes. A comparison of the adsorption efficiency with a commercial adsorbent was carried out. Characterization of the potato peel adsorbent was performed by scanning electron microscopy coupled to energy-dispersive X-ray spectroscopy, Fourier transforms infrared spectroscopy, X-ray diffraction, and X-ray fluorescence. Various parameters were analyzed, in particular: the adsorbent mass, the initial dye concentration, the contact time, the pH, and the temperature. The results reveal that it is about 98% for methylene blue-potato peel, 84% for congo red-potato peel, 84% for methylene blue-activated carbon, and 66% for congo red-activated carbon. The kinetic data were modeled by different equations and revealed that the adsorption of textile dyes on adsorbents follows the model pseudo-second-order, and the particular extra diffusion governs the adsorption mechanism. It has been found that the adsorption process could be described by the Langmuir isotherm.

Keywords: bioadsorbent, waste valorization, adsorptio, textile dyes

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2379 Polyvinyl Alcohol Incorporated with Hibiscus Extract Microcapsules as Combined Active and Intelligent Composite Film for Meat Preservation: Antimicrobial, Antioxidant, and Physicochemical Investigations

Authors: Ahmed F. Ghanem, Marwa I. Wahba, Asmaa N. El-Dein, Mohamed A. EL-Raey, Ghada E.A. Awad


Numerous attempts are being performed in order to formulate suitable packaging materials for the meat products. However, to the best of our knowledge, the incorporation of the free hibiscus extract or its microcapsules in the pure polyvinyl alcohol (PVA) matrix as packaging materials for the meats is seldom reported. Therefore, this study aims at the protection of the aqueous crude extract of the hibiscus flowers utilizing the spry drying encapsulation technique. Results of the Fourier transform infrared (FTIR), the scanning electron microscope (SEM), and the particle size analyzer confirmed the successful formation of the assembled capsules via strong interactions, the spherical rough microparticles, and the particle size of ~ 235 nm, respectively. Also, the obtained microcapsules enjoy higher thermal stability than the free extract. Then, the obtained spray-dried particles were incorporated into the casting solution of the pure PVA film with a concentration of 10 wt. %. The segregated free-standing composite films were investigated, compared to the neat matrix, with several characterization techniques such as FTIR, SEM, thermal gravimetric analysis (TGA), mechanical tester, contact angle, water vapor permeability, and oxygen transmission. The results demonstrated variations in the physicochemical properties of the PVA film after the inclusion of the free and the extract microcapsules. Moreover, biological studies emphasized the biocidal potential of the hybrid films against the microorganisms contaminating the meat. Specifically, the microcapsules imparted not only antimicrobial but also antioxidant activities to the PVA matrix. Application of the prepared films on the real meat samples displayed a low bacterial growth with a slight increase in the pH over the storage time which continued up to 10 days at 4 oC, as further evidence to the meat safety. Moreover, the colors of the films did not significantly changed except after 21 days indicating the spoilage of the meat samples. No doubt, the dual-functional of the prepared composite films pave the way towards combined active and smart food packaging applications. This would play a vital role in the food hygiene, including also the quality control and the assurance.

Keywords: PVA, hibiscus, extraction, encapsulation, active packaging, smart and intelligent packaging, meat spoilage

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2378 Anticorrosive Performances of “Methyl Ester Sulfonates” Biodegradable Anionic Synthetized Surfactants on Carbon Steel X 70 in Oilfields

Authors: Asselah Amel, Affif Chaouche M'yassa, Toudji Amira, Tazerouti Amel


This study covers two aspects ; the biodegradability and the performances in corrosion inhibition of a series of synthetized surfactants namely Φ- sodium methyl ester sulfonates (Φ-MES: C₁₂-MES, C₁₄-MES and C₁₆-MES. The biodegradability of these organic compounds was studied using the respirometric method, ‘the standard ISO 9408’. Degradation was followed by analysis of dissolved oxygen using the dissolved oxygen meter over 28 days and the results were compared with that of sodium dodecyl sulphate (SDS). The inoculum used consists of activated sludge taken from the aeration basin of the biological wastewater treatment plant in the city of Boumerdes-Algeria. In addition, the anticorrosive performances of Φ-MES surfactants on a carbon steel "X70" were evaluated in an injection water from a well of Hassi R'mel region- Algeria, known as Baremian water, and are compared to sodium dodecyl sulphate. Two technics, the weight loss and the linear polarization resistance corrosion rate (LPR) are used allowing to investigate the relationships between the concentrations of these synthetized surfactants and their surface properties, surface coverage and inhibition efficiency. Various adsorption isotherm models were used to characterize the nature of adsorption and explain their mechanism. The results show that the MES anionic surfactants was readily biodegradable, degrading faster than SDS, about 88% for C₁₂-MES compared to 66% for the SDS. The length of their carbon chain affects their biodegradability; the longer the chain, the lower the biodegradability. The inhibition efficiency of these surfactants is around 78.4% for C₁₂-MES, 76.60% for C₁₄-MES and 98.19% for C₁₆-MES and increases with their concentration and reaches a maximum value around their critical micelle concentrations ( CMCs). Scanning electron microscopy coupled to energy dispersive X-ray spectroscopy allowed to the visualization of a good adhesion of the protective film formed by the surfactants to the surface of the steel. The studied surfactants show the Langmuirian behavior from which the thermodynamic parameters as adsorption constant (Kads), standard free energy of adsorption (〖∆G〗_ads^0 ) are determined. Interaction of the surfactants with steel surface have involved physisorptions.

Keywords: corrosion, surfactants, adsorption, adsorption isotherems

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2377 Silica Sulfuric Acid as an Efficient Catalyst One-Pot Three-Component Aza-Friedel-Crafts Reactions of 2-(thiophen-2-yl)-1H-Indole, Aldehydes, and N-Substituted Anilines

Authors: Nagwa Mourad Abdelazeem, Marwa El-hussieny


Multicomponent reactions (MCRs), one-pot reactions form products from more than two different starting compounds. (MCRs) are ideal reaction systems leading to high structural diversity and molecular complexity through a single transformation. (MCRs) have a lot of advantage such as higher yield, less waste generation, use of readily available starting materials and high atom. (MCRs) provide a rapid process for efficient synthesis of key structures in discovery of drug on the other hand silica sulfuric acid (SSA) has been used as an efficient heterogeneous catalyst for many organic transformations. (SSA) is low cost, ease of preparation, catalyst recycling, and ease of handling, so in this article we used 2-(thiophen-2-yl)-1H-indole, N-substituted anilines and aldehyde in the presence of silica sulfuric acid (SSA) as a catalyst in water as solvent at room temperature to prepare 3,3'-(phenylmethylene)bis(2-(thiophen-2-yl)-1H-indole) and N-methyl-4-(phenyl(2-(thiophen-2-yl)-1H-indol-3-yl)methyl)aniline derivatives Via one-pot reaction. Compound 2-(thiophen-2-yl)-1H-indole belongs to the ubiquitous class of indoles which enjoy broad synthetic, biological and industrial applications ]. Cancer is considered the first or second most common reason of death all through the world. So the synthesized compounds will be tested as anticancer. We expected the synthesized compounds will give good results comparison to the reference drug.

Keywords: aldehydes, aza-friedel-crafts reaction, indole, multicomponent reaction

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2376 Application to Molecular Electronics of Thin Layers of Organic Materials

Authors: M. I. Benamrani, H. Benamrani


In the research to replace silicon and other thin-film semiconductor technologies and to develop long-term technology that is environmentally friendly, low-cost, and abundant, there is growing interest today given to organic materials. Our objective is to prepare polymeric layers containing metal particles deposited on a surface of semiconductor material which can have better electrical properties and which could be applied in the fields of nanotechnology as an alternative to the existing processes involved in the design of electronic circuits. This work consists in the development of composite materials by complexation and electroreduction of copper in a film of poly (pyrrole benzoic acid). The deposition of the polymer film on a monocrystalline silicon substrate is made by electrochemical oxidation in an organic medium. The incorporation of copper particles into the polymer is achieved by dipping the electrode in a solution of copper sulphate to complex the cupric ions, followed by electroreduction in an aqueous solution to precipitate the copper. In order to prepare the monocrystalline silicon substrate as an electrode for electrodeposition, an in-depth study on its surface state was carried out using photoacoustic spectroscopy. An analysis of the optical properties using this technique on the effect of pickling using a chemical solution was carried out. Transmission-photoacoustic and impedance spectroscopic techniques give results in agreement with those of photoacoustic spectroscopy.

Keywords: photoacoustic, spectroscopy, copper sulphate, chemical solution

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2375 Wettability Alter of a Sandstone Rock by Graphene Oxide Adsorption

Authors: J. Gómez, J. Rodriguez, N. Santos, E. Mejía-Ospino


The wettability of the minerals present in a reservoir is a determining property in the recovery factor. One of the strategies proposed to increase recovery is based on altering the wettability of oil reservoir rocks. Approximately 60% of world crude oil reservoirs have sandstone-type host rocks; for that, it is very important to develop efficient methodologies to alter the wettability of these rocks. In this study, the alteration of the wettability of a sandstone rock due to graphene oxide (GO) adsorption was evaluated. The effect of GO concentration, salinity, Ca2+ ions, and pH on interfacial tension and contact angle was determined. The results show that GO adsorption induces significant changes in rock wettability. For high GO concentrations and low salinity, pH proved to be a determining factor in the alteration of wettability. Under certain conditions, surface wettability changes from highly oleophilic (144,8°) to intermediate oil wettability (91,2°).

Keywords: enhanced oil recovery, graphene oxide, interfacial tension, nanofluid, wettability

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2374 How Doxorubicin Based Liposomal Agents Would Effect on Breast Cancer Tumors: A Proposed Delivery Mechanism Toward Targeted Cancer Therapy

Authors: Lara Sadi, Özge Yılmaz Gel


In recent years the application of liposomes to enable efficient drug delivery systems has had an important role in biomedical areas. The application of liposomes prevents systematic toxicity and helps the effective delivery of encapsulated compounds to targeted sites of the human body. Liposomes are natural phospholipids that allow an increased concentration of drugs to be delivered to the tumor cells. Encapsulation of the drug also prevents it to be broken down in the body before reaching the tumor site and does not encounter the healthy body tissues. Penetration of drugs into solid tumors is a critical problem. Due to this reason, solid tumors such as breast cancer tumors should be studied with delivery mechanisms. In this study, both encapsulations of doxorubicin in a liposomal agent and its delivery system will be discussed in terms of breast cancer therapy.

Keywords: liposome, drug delivery, biomedical drug, breast cancer, doxorubicin

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2373 Valorization of Mineralogical Byproduct TiO₂ Using Photocatalytic Degradation of Organo-Sulfur Industrial Effluent

Authors: Harish Kuruva, Vedasri Bai Khavala, Tiju Thomas, K. Murugan, B. S. Murty


Industries are growing day to day to increase the economy of the country. The biggest problem with industries is wastewater treatment. Releasing these wastewater directly into the river is more harmful to human life and a threat to aquatic life. These industrial effluents contain many dissolved solids, organic/inorganic compounds, salts, toxic metals, etc. Phenols, pesticides, dioxins, herbicides, pharmaceuticals, and textile dyes were the types of industrial effluents and more challenging to degrade eco-friendly. So many advanced techniques like electrochemical, oxidation process, and valorization have been applied for industrial wastewater treatment, but these are not cost-effective. Industrial effluent degradation is complicated compared to commercially available pollutants (dyes) like methylene blue, methylene orange, rhodamine B, etc. TiO₂ is one of the widely used photocatalysts which can degrade organic compounds using solar light and moisture available in the environment (organic compounds converted to CO₂ and H₂O). TiO₂ is widely studied in photocatalysis because of its low cost, non-toxic, high availability, and chemically and physically stable in the atmosphere. This study mainly focused on valorizing the mineralogical product TiO₂ (IREL, India). This mineralogical graded TiO₂ was characterized and compared with its structural and photocatalytic properties (industrial effluent degradation) with the commercially available Degussa P-25 TiO₂. It was testified that this mineralogical TiO₂ has the best photocatalytic properties (particle shape - spherical, size - 30±5 nm, surface area - 98.19 m²/g, bandgap - 3.2 eV, phase - 95% anatase, and 5% rutile). The industrial effluent was characterized by TDS (total dissolved solids), ICP-OES (inductively coupled plasma – optical emission spectroscopy), CHNS (Carbon, Hydrogen, Nitrogen, and sulfur) analyzer, and FT-IR (fourier-transform infrared spectroscopy). It was observed that it contains high sulfur (S=11.37±0.15%), organic compounds (C=4±0.1%, H=70.25±0.1%, N=10±0.1%), heavy metals, and other dissolved solids (60 g/L). However, the organo-sulfur industrial effluent was degraded by photocatalysis with the industrial mineralogical product TiO₂. In this study, the industrial effluent pH value (2.5 to 10), catalyst concentration (50 to 150 mg) were varied, and effluent concentration (0.5 Abs) and light exposure time (2 h) were maintained constant. The best degradation is about 80% of industrial effluent was achieved at pH 5 with a concentration of 150 mg - TiO₂. The FT-IR results and CHNS analyzer confirmed that the sulfur and organic compounds were degraded.

Keywords: wastewater treatment, industrial mineralogical product TiO₂, photocatalysis, organo-sulfur industrial effluent

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2372 Ab Initio Study of Hexahalometallate Single Crystals K₂XBr₆ (X=Se, Pt)

Authors: M. Fatmi, B. Gueridi, Z. Zerrougui


Some physical properties of hexahalometallate K₂XBr₆(X=Se, Pt) were computed in the zinc blend structure using generalized gradient approximation. The cell constant of K₂SeBr₆ and K₂PtBr₆ is consistent with the experiment value quoted in the literature, where the error is 0.95 % and 1 %. K₂SeBr₆ and K₂PtBr₆ present covalent bonding, high anisotropy and are ductile. The elastic constants of K₂SeBr₆ and K₂PtBr₆ are significantly smaller due to their larger reticular distances and lower Colombian forces, and then they are soft and damage tolerant. The interatomic separation is greater in K₂SeBr₆ than in K₂PtBr₆; hence the Colombian interaction in K₂PtBr₆ is greater than that of K2SeBr₆. The internal coordinate of the Br atom in K₂PtBr₆ is lower than that of the same atom in K2SeBr₆, and this can be explained by the fact that it is inversely proportional to the atom radius of Se and Pt. There are two major plasmonic processes, with intensities of 3.7 and 1.35, located around 53.5 nm and 72.8 nm for K₂SeBr₆ and K₂PtBr₆.

Keywords: hexahalometallate, band structure, morphology, absorption, band gap, absorber

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2371 Some Fundamental Physical Properties of BiGaO₃ Cubic Perovskite

Authors: B. Gueridi, T. Chihi, M. Fatmi, A. Faci


Some fundamental physical properties of BiGaO₃ were investigated under pressure and temperature effect using generalized gradient approximation and local density approximation approaches. The effect of orientation on Debye temperature and sound waves velocities were estimated from elastic constants. The value of the bulk modulus of BiGaO₃ is a sign of its high hardness because it is linked to an isotropic deformation. BiGaO₃ is a semiconductor and ductile material with covalent bonding (Ga–O), and the Bi-O bonding is ionic. The optical transitions were observed when electrons pass from the top of the valence band (O-2p) to the bottom of the conduction band (Ga-4p or Bi-6p). The thermodynamic parameters are determined in temperature and pressure ranging from 0 to 1800 K and 0 to 50 GPa.

Keywords: BiGaO₃ perovskite, optical absorption, first principle, band structure

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2370 Phytochemical Characterization and in Vivo Wound Healing Potential of Rubus Fruticosus L. and Teucrium Polium L. Extracts

Authors: Nadia Zeghad, Zineb Maameri, Aicha Madi, Abdelmalik Belkhiri


• Context/Purpose: The current study was based on the valorization of natu-ral bioresources of Rubus fruticosus L. and Teucrium polium L. grown lo-cally in eastern of Algeria by the evaluation of their antioxidant activity and wound healing efficacy via in vitro experimental assays and in vivo circular wound excision model, respectively. Methods: The antioxidant activity was established by two types of typical assays. The first category of anti-oxidant activity measures the ability of plant extracts to scavenge free radi-cals (DPPH and ABTS) and the second category measures the potential of plant extracts to reduce ions or oxidants (CUPRAC and GOR). The wound healing study was also based on two variables: the rate of wound repair and the time it took for the epithelialization to complete. Tukey test (HSD) test was used to analyze the obtained results. The value of p<0.05 was considered as a level of significance. Results: The data showed that the antioxidant levels were highest in Teucrium polium L. extract, which IC50 equivalent to 4.84 ±0.09 and 6.51 ±0.95 µg/ml for the scavenge free radicals tests (DPPH and ABTS, respectively) and EC50 equivalent to 14.58±0.68 and 5.67±0.58 µg/ml for the reducing ions tests (CUPRAC and GOR, respectively). Results of healing activity indicate that Rubus fruticosus L. and Teucrium polium L. extracts showed a significant (p<0.0001) wound healing potential by the comparison to the control, during the period from day 3 to day 9, there was an increase in wound contraction and a decrease in epithelialization time. Conclusion: In con-clusion, it appears that the wound-healing properties of Rubus fruticosus L. and Teucrium polium L., extracts are associated with their significant antioxidant activities. This has great poten-tial for the development of plant-based products and may be useful in the management of wound healing.

Keywords: Rubus fruticosus L, Teucrium polium L, antioxidant activity, healing activity

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2369 DPAGT1 Inhibitors: Discovery of Anti-Metastatic Drugs

Authors: Michio Kurosu


Alterations in glycosylation not only directly impact cell growth and survival but also facilitate tumor-induced immunomodulation and eventual metastasis. Identification of cell type-specific glycoconjugates (tumor markers) has led to the discovery of new assay systems for certain cancers via immunodetection reagents. N- and O-linked glycans are the most abundant forms of glycoproteins. Recent studies of cancer immunotherapy are based on the immunogenicity of truncated O-glycan chains (e.g., Tn, sTn, T, and sLea/x). The prevalence of N-linked glycan changes in the development of tumor cells is known; however, therapeutic antibodies against N-glycans have not yet been developed. This is due to the lack of specificity of N-linked glycans between normal/healthy and cancer cells. Abnormal branching of N-linked glycans has been observed, particularly in solid cancer cells. While the discovery of drug-like glycosyltransferase inhibitors that block the biosynthesis of specific branching has a very low likelihood of success, altered glycosylation levels can be exploited by suppressing N-glycan biosynthesis through the inhibition of dolichyl-phosphate N-acetylglucosaminephosphotransferase1 (DPAGT1) activity. Inhibition of DPAGT1 function leads to changes of O-glycosylation on proteins associated with mitochondria and zinc finger binding proteins (indirect effects). On the basis of dynamic crosstalk between DPAGT1 and Snail/Slung/ZEB1 (a family of transcription factors that promote the repression of the adhesion molecules), we have developed pharmacologically acceptable selective DPAGT1 inhibitors. Tunicamycin kills a wide range of cancer and healthy cells in a non-selective manner. In sharp contrast, our DPAGT1 inhibitors display strong cytostatic effects against 16 solid cancers, which require the overexpression of DPAGT1 in their progression but do not affect the cell viability of healthy cells. The identified DPAGT1 inhibitors possess impressive anti-metastatic ability in various solid cancer cell lines and induce their mitochondrial structural changes, resulting in apoptosis. A prototype DPAGT1 inhibitor, APPB has already been proven to shrink solid tumors (e.g., pancreatic cancers, triple-negative breast cancers) in vivo while suppressing metastases and has strong synergistic effects when combined with current cytotoxic drugs (e.g., paclitaxel). At this conference, our discovery of selective DPAGT1 inhibitors with drug-like properties and proof-of-pharmaceutical concept studies of a novel DPAGT1 inhibitor are presented.

Keywords: DPAGT1 inhibitors, anti-metastatic drugs, natural product based drug designs, cytostatic effects

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2368 Synthesis and Characterization of Zinc (II) Complex and Its Catalytic Activity on C(SP3)-H Oxidation Reactions

Authors: Yalçın Kılıç, İbrahim Kani


The conversion of hydrocarbons to carbonyl compounds by oxidation reaction is one of the most important reactions in the synthesis of fine chemicals. As a result of the oxidation of hydrocarbons containing aliphatic sp3-CH groups in their structures, aldehydes, ketones or carboxylic acids can be obtained. In this study, OSSO-type 2,2'-[1,4-butanedylbis(thio)]bis-benzoic acid (tsabutH2) ligand and [Zn(µ-tsabut)(phen)]n complex (where phen = 1,10-phenantroline) were synthesized and their structures were characterized by single crystal x-ray diffraction method. The catalytic efficiency of the complex in the catalytic oxidation studies of organic compounds such as cyclohexane, ethylbenzene, diphenylmethane, and p-xylene containing sp3-C-H in its structure was investigated.

Keywords: metal complex, OSSO-type ligand, catalysis, oxidation

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2367 Catalytic Activity of CU(II) Complex on C(SP3)-H Oxidation Reactions

Authors: Yalçın Kılıç, İbrahim Kani


In recent years, interest in the synthesis of coordination compounds has greatly increased due to various application areas (such as catalysis, gas storage, luminescence). Dicarboxylic acids are often used in the synthesis of metal complexes. Bis-thiosalicylate derivative ligands contribute to the synthesis of structures of crystal engineering interest, as they can have both rigid and flexible properties. In addition, these ligands have great potential in terms of catalytic applications with the sulfur and oxygen donor atoms in their structures. In this study, we synthesized a Cu(II) complex [Cu(tsaxyl)(phen)2]•CH3OH (where tsaxyl = 2,2'-(1,2-phylenebis(methylene))bis(sulfanedyl)dibenzoate, phen = 1,10-phenantroline) and characterized through X-ray crystallography. The catalytic activities of Cu(II) complex on oxidation of ethylbenzene, cyclohexane, diphenylmethane, p-xylene were performed in acetonitrile with t-BuOOH as the source of oxygen.

Keywords: complex, crystallography, catalysis, oxidation

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2366 Establishing a Computational Screening Framework to Identify Environmental Exposures Using Untargeted Gas-Chromatography High-Resolution Mass Spectrometry

Authors: Juni C. Kim, Anna R. Robuck, Douglas I. Walker


The human exposome, which includes chemical exposures over the lifetime and their effects, is now recognized as an important measure for understanding human health; however, the complexity of the data makes the identification of environmental chemicals challenging. The goal of our project was to establish a computational workflow for the improved identification of environmental pollutants containing chlorine or bromine. Using the “pattern. search” function available in the R package NonTarget, we wrote a multifunctional script that searches mass spectral clusters from untargeted gas-chromatography high-resolution mass spectrometry (GC-HRMS) for the presence of spectra consistent with chlorine and bromine-containing organic compounds. The “pattern. search” function was incorporated into a different function that allows the evaluation of clusters containing multiple analyte fragments, has multi-core support, and provides a simplified output identifying listing compounds containing chlorine and/or bromine. The new function was able to process 46,000 spectral clusters in under 8 seconds and identified over 150 potential halogenated spectra. We next applied our function to a deidentified dataset from patients diagnosed with primary biliary cholangitis (PBC), primary sclerosing cholangitis (PSC), and healthy controls. Twenty-two spectra corresponded to potential halogenated compounds in the PSC and PBC dataset, including six significantly different in PBC patients, while four differed in PSC patients. We have developed an improved algorithm for detecting halogenated compounds in GC-HRMS data, providing a strategy for prioritizing exposures in the study of human disease.

Keywords: exposome, metabolome, computational metabolomics, high-resolution mass spectrometry, exposure, pollutants

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2365 Synthesis and Characterization of Iron and Aluminum-Containing AFm Phases

Authors: Aurore Lechevallier, Mohend Chaouche, Jerome Soudier, Guillaume Renaudin


The cement industry accounts for 8% of the global CO₂ emissions, and approximately 60% of these emissions are associated with the Portland cement clinker production from the decarbonization of limestone (CaCO3). Their impact on the greenhouse effect results in growing social awareness. Therefore, CO2 footprint becomes a product selection choice, and substituting Portland cement with a lower CO2-footprint alternative binder is sought. In this context, new hydraulic binders have been studied as a potential Ordinary Portland Cement substitute. Many of them are composed of iron oxides and aluminum oxides, present in the Ca₄Al₂-xFe₂+ₓO₁₀-like phase and forming Ca-LDH (i.e. AFM) as a hydration product. It has become essential to study the possible existence of Fe/Al AFM solid solutions to characterize the hydration process properly. Ca₂Al₂-xFex(OH)₆.X.nH₂O layered AFM samples intercalated with either nitrate or chloride X anions were synthesized based on the co-precipitation method under a nitrogen atmosphere to avoid the carbonation effect.AFM samples intercalated with carbonate anions were synthesized based on the anionic exchange process, using AFM-NO₃ as the source material. These three AFM samples were synthesized with varying Fe/Al molar ratios. The experimental conditions were optimized to make possible the formation of Al-AFM and Fe-AFM using the same parameters (namely pH value and salt concentration). Rietveld refinements were performed to demonstrate the existence of a solid solution between the two trivalent metallic end members. Spectroscopic analyses were used to confirm the intercalation of the targeted anion; secondary electron images were taken to analyze the AFM samples’ morphology, and energy dispersive X-ray spectroscopy (EDX) was carried out to determine the elemental composition of the AFM samples. Results of this study make it possible to quantify the Al/Fe ratio of the AFM phases precipitated in our hydraulic binder, thanks to the determined Vegard's law characteristic to the corresponding solid solutions

Keywords: AFm phase, iron-rich binder, low-carbon cement, solid solution

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2364 Organic Pyrenoimidazole Dyes with Different Π-Spacer Units for Highly Efficient Dye-sensitized Solar Cells. A Theoretical Investigation

Authors: Rabah Hebbali, Sidi Mohamed Mekelleche, Lamia Kara Zaitri


A series of nine organic chromophores, D1-D9 (Scheme 1), with the same electron-donating group (pyreno-imidazole) and the same electron-accepting group (2-cyanoacrylic acid) and different π-linkers have been studied using DFT and TD-DFT methods. The effect of π-spacers on electron injection of these D-π-A dyes have been analyzed using quantum chemistry approaches. Furthermore, the electronic properties, UV-Visible absorption spectra, and open-circuit voltage characteristics were calculated to forecast which dyes would be good candidates for DSSC (dye-sensitized solar cells) devices. The obtained results show that dyes D1-D9 absorb in the UV-Visible spectrum range, with light-harvesting efficiency (LHE) values ranging between 0.83 and 0.98. In addition, with electron injection energy exceeding 0.2 eV in absolute value, the studied dyes are capable to inject electrons in indium tin oxide (ITO) and regenerate electrons from iodide/triiodide (I-/I3-). Consequently, the designed D-π-A dyes D1-D9 can be used as efficient metal-free organic dye-sensitizers for DSSCs.

Keywords: DSSC, pyrenoimidazole, electron injection, force of regeneration, DFT and TD-DFT

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2363 LAMOS - Layered Amorphous Metal Oxide Gas Sensors: New Interfaces for Gas Sensing Applications

Authors: Valentina Paolucci, Jessica De Santis, Vittorio Ricci, Giacomo Giorgi, Carlo Cantalini


Despite their potential in gas sensing applications, the major drawback of 2D exfoliated metal dichalcogenides (MDs) is that they suffer from spontaneous oxidation in air, showing poor chemical stability under dry/wet conditions even at room temperature, limiting their practical exploitation. The aim of this work is to validate a synthesis strategy allowing microstructural and electrical stabilization of the oxides that inevitably form on the surface of 2D dichalcogenides. Taking advantage of spontaneous oxidation of MDs in air, we report on liquid phase exfoliated 2D-SnSe2 flakes annealed in static air at a temperature below the crystallization temperature of the native a-SnO2 oxide. This process yields a new class of 2D Layered Amorphous Metal Oxides Sensors (LAMOS), specifically few-layered amorphous a-SnO2, showing excellent gas sensing properties. Sensing tests were carried out at low operating temperature (i.e. 100°C) by exposing a-SnO2 to both oxidizing and reducing gases (i.e. NO2, H2S and H2) and different relative humidities ranging from 40% to 80% RH. The formation of stable nanosheets of amorphous a-SnO2 guarantees excellent reproducibility and stability of the response over one year. These results pave the way to new interesting research perspectives out considering the opportunity to synthesize homogeneous amorphous textures with no grain boundaries, no grains, no crystalline planes with different orientations, etc., following gas sensing mechanisms that likely differ from that of traditional crystalline metal oxide sensors. Moreover, the controlled annealing process could likely be extended to a large variety of Transition Metal Dichalcogenides (TMDs) and Metal Chalcogenides (MCs), where sulfur, selenium, or tellurium atoms can be easily displaced by O2 atoms (ΔG < 0), enabling the synthesis of a new family of amorphous interfaces.

Keywords: layered 2D materials, exfoliation, lamos, amorphous metal oxide sensors

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2362 Theoretical Study of Carbonic Anhydrase-Ii Inhibitors for Treatment of Glaucoma

Authors: F. Boukli Hacene, W. Soufi, S. Ghalem


Glaucoma disease is a progressive degenerative optic neuropathy, with irreversible visual field deficits and high eye pressure being one of the risk factors. Sulfonamides are carbonic anhydrase-II inhibitors that aim to decrease the secretion of aqueous humor by direct inhibition of this enzyme at the level of the ciliary processes. These drugs present undesirable effects that are difficult to accept by the patient. In our study, we are interested in the inhibition of carbonic anhydrase-II by different natural ligands (curcumin analogues) using molecular modeling methods using molecular operating environment (MOE) software to predict their interaction with this enzyme.

Keywords: carbonic anhydrase-II, curcumin analogues, drug research, molecular modeling

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