Search results for: methyl phenyl malonate

Authors: Archana Mukherjee, Aruna Korde, Sudipta Chakraborty, H. D. Sarma, Grace Samuel, M. R. A. Pillai

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Radiolabeled cyclic RGD peptides targeting integrin αvβ3 are reported as promising agents for the early diagnosis of metastatic tumors. With an aim to improve tumor uptake and retention of the peptide, cyclic RGD peptide dimer E[c (RGDfK)] 2 (E = Glutamic acid, f = phenyl alanine, K = lysine) coupled to the bifunctional chelator DOTA was custom synthesized and radiolabelled with 68Ga. Radiolabelling of cyclic RGD peptide dimer with 68Ga was carried out using HEPES buffer and biological evaluation of the complex was done in nude mice bearing HT29 tumors.

Keywords: 68Ga peptides, Angiogenesis imaging, Cyclic RGD peptides, PET Imaging.

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Authors: Florin Leon, Silvia Curteanu

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Developing complete mechanistic models for polymerization reactors is not easy, because complex reactions occur simultaneously; there is a large number of kinetic parameters involved and sometimes the chemical and physical phenomena for mixtures involving polymers are poorly understood. To overcome these difficulties, empirical models based on sampled data can be used instead, namely regression methods typical of machine learning field. They have the ability to learn the trends of a process without any knowledge about its particular physical and chemical laws. Therefore, they are useful for modeling complex processes, such as the free radical polymerization of methyl methacrylate achieved in a batch bulk process. The goal is to generate accurate predictions of monomer conversion, numerical average molecular weight and gravimetrical average molecular weight. This process is associated with non-linear gel and glass effects. For this purpose, an adaptive sampling technique is presented, which can select more samples around the regions where the values have a higher variation. Several machine learning methods are used for the modeling and their performance is compared: support vector machines, k-nearest neighbor, k-nearest neighbor and random forest, as well as an original algorithm, large margin nearest neighbor regression. The suggested method provides very good results compared to the other well-known regression algorithms.

Keywords: Adaptive sampling, batch bulk methyl methacrylate polymerization, large margin nearest neighbor regression, machine learning.

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Authors: S. Heydarian

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Proton transfer and hydrogen bonding are two aspects of the chemistry of hydrogen that respectively govern the behaviour and structure of many molecules, both simple and complex. All the theoretical enol and keto conformations of 1,3-diphenyl-1,3- propandion known as dibenzoylmethane (DBM), have been investigated by means of atoms in molecules (AIM) theory. It was found that the most stable conformers are those stabilized by hydrogen bridges.The aim of the present paper is a thorough conformational analysis of DBM (with special attention on chelated cis-enol conformers) in order to obtain detailed information on the geometrical parameters, relative stabilities and rotational motion of the phenyl groups. It is also important to estimate the barrier height for ptoton transfer and hydrogen bond strength, which are the main factors governing conformational stability.

Keywords: Acetylacetone, Atoms in molecules, Dibenzoylmethane, Intramolecular hydrogen bond, Resonanceconjugation

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Authors: Akan C. Offong, E. J. Anthony, Vasilije Manovic

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A modified steady-state numerical model is developed for the electrochemical reduction of CO₂ to formic acid. The numerical model achieves a CD (current density) (~60 mA/cm²), FE-faradaic efficiency (~98%) and conversion (~80%) for CO₂ electro-reduction to formic acid in a microfluidic cell. The model integrates charge and species transport, mass conservation, and momentum with electrochemistry. Specifically, the influences of Bi-Sn based nanoparticle catalyst (on the cathode surface) at different mole fractions and 1-ethyl-3-methyl imidazolium tetra-fluoroborate ([EMIM][BF₄]) electrolyte, on CD, FE and CO₂ conversion to formic acid is studied. The reaction is carried out at a constant concentration of electrolyte (85% v/v., [EMIM][BF₄]). Based on the mass transfer characteristics analysis (concentration contours), mole ratio 0.5:0.5 Bi-Sn catalyst displays the highest CO₂ mole consumption in the cathode gas channel. After validating with experimental data (polarisation curves) from literature, extensive simulations reveal performance measure: CD, FE and CO₂ conversion. Increasing the negative cathode potential increases the current densities for both formic acid and H₂ formations. However, H₂ formations are minimal as a result of insufficient hydrogen ions in the ionic liquid electrolyte. Moreover, the limited hydrogen ions have a negative effect on formic acid CD. As CO₂ flow rate increases, CD, FE and CO₂ conversion increases.

Keywords: Carbon dioxide, electro-chemical reduction, microfluidics, ionic liquids, modelling.

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Authors: Kambiz Tahvildari A., Narges Davari B., Mohammadreza Allahgholi Ghasri C, MasoomehBehrourzinavid D

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Chicken fat was employed as a feedstock for producing of biodiesel by trasesterification reaction with methanol and alkali catalyst (KOH). In this study chicken fat biodiesel with 1.4% free fatty acid, methanol and various amount of potassium hydroxide for 2 hour were studied. The progression of reaction and conversion of triglycerides to methyl ester were checked by IR spectrum method.

Keywords: Alkali catalyst, biodiesel, chicken fat, transesterification reaction

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Authors: I. Oikonomou, I. Lappa, D. Daferera, C. Kanakis, L. Kiokakis, K. Skordilis, A. Avramouli, E. Kalli, C. Pappas, P. A. Tarantilis, E. Skotti

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Grape seeds are waste products of wineries and often referred to as an important agricultural and industrial waste product with the potential to be used in pharmaceutical, food, and cosmetic applications. In this study, grape seed oil from traditional Ionian varieties was examined for the determination of the quality and the characteristics of each variety. Initially, the fatty acid methyl ester (FAME) profiles were analyzed using Gas Chromatography-Mass Spectrometry, after transesterification. Furthermore, other quality parameters of the grape seed oils were determined by Spectroscopy techniques, UV-Vis and Raman included. Moreover, the antioxidant capacity of the oil was measured by 2,2'-azino-bis-3-ethylbenzothiazoline-6-sulfonic acid (ABTS) and 2,2-Diphenyl-1-picrylhydrazyl (DPPH) assays and their antioxidant capacity expressed in Trolox equivalents. K and ΔΚ indices were measured in 232, 268, 270 nm, as an oil quality index. The results indicate that the air-dried grape seed total oil content ranged from 5.26 to 8.77% w/w, which is in accordance with the other grape seed varieties tested in similar studies. The composition of grape seed oil is predominated with linoleic and oleic fatty acids, with the linoleic fatty acid ranging from 53.68 to 69.95% and both the linoleic and oleic fatty acids totaling 78-82% of FAMEs, which is analogous to the fatty acid composition of safflower oil. The antioxidant assays ABTS and DPPH scored high, exhibiting that the oils have potential in the cosmetic and culinary businesses. Above that, our results demonstrate that Ionian grape seed oils have prospects that can go further than cosmetic or culinary use, into the pharmaceuticals industry. Finally, the reclamation of grape seeds from wineries waste stream is in accordance with the bio-economy strategic framework and contributes to environmental protection.

Keywords: Antioxidant capacity, fatty acid methyl esters, grape seed oil, GC-MS.

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Authors: Asım Egitmen, Aysen Demir, Burcu Darendeli, Fatma Ulusal, Bilgehan Güzel

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Synthesizing supercritical carbon dioxide (scCO₂) soluble precursors would be helpful for many processes of material syntheses based on scCO₂. Ligand (amphi-(1Z, 2Z)-N-(2-fluoro-3-(trifluoromethyl) phenyl)-N'-hydroxy-2-(hydroxyimino) were synthesized from chloro glyoxime and flourus aniline and Pd(II) complex (precursor) prepared. For scCO₂ deposition method, organometallic precursor was dissolved in scCO₂ and impregnated onto the SBA-15 at 90 °C and 3000 psi. Then the organometallic precursor was reduced with H₂ in the CO₂ mixture (150 psi H₂ + 2850 psi CO₂). Pd deposited support material was characterized by ICP-OES, XRD, FE-SEM, TEM and EDX analyses. The Pd loading of the prepared catalyst, measured by ICP-OES showed a value of about 1.64% mol/g Pd of catalyst. Average particle size was found 5.3 nm. The catalytic activity of prepared catalyst was investigated over Suzuki-Miyaura C-C coupling reaction in different solvent with K₂CO₃ at 50 ^oC. The conversion ratio was determined by gas chromatography.

Keywords: Nanoparticle, nanotube, oximes, precursor, supercritical CO2.

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Authors: Ajay V. Kolhe, R. E. Shelke, S. S. Khandare

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Various biomass based resources, which can be used as an extender, or a complete substitute of diesel fuel may have very significant role in the development of agriculture, industrial and transport sectors in the energy crisis. Use of Karanja oil methyl ester biodiesel in a CI DI engine was found highly compatible with engine performance along with lower exhaust emission as compared to diesel fuel but with slightly higher NOx emission and low wear characteristics. The combustion related properties of vegetable oils are somewhat similar to diesel oil. Neat vegetable oils or their blends with diesel, however, pose various long-term problems in compression ignition engines. These undesirable features of vegetable oils are because of their inherent properties like high viscosity, low volatility, and polyunsaturated character. Pongamia methyl ester (PME) was prepared by transesterification process using methanol for long term engine operations. The physical and combustion-related properties of the fuels thus developed were found to be closer to that of the diesel. A neat biodiesel (PME) was selected as a fuel for the tribological study of biofuels. Two similar new engines were completely disassembled and subjected to dimensioning of various vital moving parts and then subjected to long-term endurance tests on neat biodiesel and diesel respectively. After completion of the test, both the engines were again disassembled for physical inspection and wear measurement of various vital parts. The lubricating oil samples drawn from both engines were subjected to atomic absorption spectroscopy (AAS) for measurement of various wear metal traces present. The additional lubricating property of biodiesel fuel due to higher viscosity as compared to diesel fuel resulted in lower wear of moving parts and thus improved the engine durability with a bio-diesel fuel. Results reported from AAS tests confirmed substantially lower wear and thus improved life for biodiesel operated engines.

Keywords: Transesterification, PME, wear of engine parts, Metal traces and AAS.

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Authors: P. V. Rao, Jaedaa Abdulhamid

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Biodiesel is widely investigated to solve the twin problem of depletion of fossil fuel and environmental degradation. The main objective of the present work is to compare performance, emissions, and combustion characteristics of biodiesel derived from cotton seed oil in a diesel engine with the baseline results of petrodiesel fuel. Tests have been conducted on a single cylinder, four stroke CIDI diesel engine with a speed of 1500 rpm and a fixed compression ratio of 17.5 at different load conditions. The performance parameters evaluated include brake thermal efficiency, brake specific fuel consumption, brake power, indicated mean effective pressure, mechanical efficiency, and exhaust gas temperature. Regarding combustion study, cylinder pressure, rate of pressure rise, net heat release rate, cumulative heat release, mean gas temperature, mass fraction burned, and fuel line pressure were evaluated. The emission parameters such as carbon monoxide, carbon dioxide, un-burnt hydrocarbon, oxides of nitrogen, and smoke opacity were also measured by a smoke meter and an exhaust gas analyzer and compared with baseline results. The brake thermal efficiency of cotton seed oil methyl ester (CSOME) was lower than that of petrodiesel and brake specific fuel consumption was found to be higher. However, biodiesel resulted in the reduction of carbon dioxide, un-burnt hydrocarbon, and smoke opacity at the expense of nitrogen oxides. Carbon monoxide emissions for biodiesel was higher at maximum output power. It has been found that the combustion characteristics of cotton seed oil methyl ester closely followed those of standard petrodiesel. The experimental results suggested that biodiesel derived from cotton seed oil could be used as a good substitute to petrodiesel fuel in a conventional diesel without any modification.

Keywords: Diesel engine, Cotton seed, Biodiesel, performance, combustion, emissions.

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Authors: Azza A. Al-Ghamdi, Abir S. Abdel-Naby

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Cellulose acetate (CA) is a natural biodegradable polymer. It forms transparent films by the casting technique. CA suffers from high degree of water permeability as well as the low thermal stability at high temperatures. To adjust the CA polymeric films to the manufacture of food packaging, its thermal and mechanical properties should be improved. The modification of CA by grafting it with N-Amino phenyl maleimide (N-APhM) led to the construction of hydrophobic branches throughout the polymeric matrix which reduced its wettability as compared to the parent CA. The branches built onto the polymeric chains had been characterized by UV/Vis, ¹³C-NMR and ESEM. The improvement of the thermal properties was investigated and compared to the parent CA using thermal gravimetric analysis (TGA), differential scanning calorimetry (DSC), differential thermal analysis (DTA), contact angle and mechanical testing measurements. The results revealed that the water-uptake was reduced by increasing the graft percentage. The thermal and mechanical properties were also improved.

Keywords: Cellulose acetate, food packaging, graft copolymerization.

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Authors: H. Pahlavanzadeh, A.R.Jahangiri, I. Noshadi

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In this paper, the solubility of CO2 in AMP solution have been measured at temperature range of ( 293, 303 ,313,323) K.The amine concentration ranges studied are (2.0, 2.8, and 3.4) M. A solubility apparatus was used to measure the solubility of CO2 in AMP solution on samples of flue gases from Thermal and Central Power Plants of Esfahan Steel Company. The modified Kent Eisenberg model was used to correlate and predict the vapor-liquid equilibria of the (CO2 + AMP + H2O) system. The model predicted results are in good agreement with the experimental vapor-liquid equilibrium measurements.

Keywords: AMP, Carbon dioxide; loading, Flue gases, Modified Kent Eisenberg model

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Authors: Mustafa Yılmaz, Ahmet Akar, Nesrin Köken, Nilgün Kızılcan

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Commercially available poly(acrylonitrile-co-vinyl acetate) P(AN-VA) or poly(acrylonitrile-co-methyl acrylate) P(AN-MA) are not satisfactory to meet the demand in flame and fire-resistance. In this work, vinylphosphonic acid is used during polymerization of acrylonitrile, vinyl acetate, methacrylic acid to produce fire-retardant polymers. These phosphorus containing polymers are successfully spun in the form of nanofibers. Properties such as water absorption of polymers are also determined and compared with commercial polymers.

Keywords: Flame retardant, nanofiber, polyacrylonitrile, phosphorous compound, membrane.

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Authors: Smita Jauhari, Bhupendra Mistry

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Schiff base (E)-2-methyl-N-(tetrazolo[1,5-a]quinolin-4-ylmethylene)aniline (QMA) was synthesized, and its inhibitive effect for mild steel in 1N HCl solution was investigated by weight loss measurement and electrochemical tests. From the weight loss measurements and electrochemical tests, it was observed that the inhibition efficiency increases with the increase in the Schiff base concentration and reaches a maximum at the optimum concentration. This is further confirmed by the decrease in corrosion rate. It is found that the system follows Langmuir adsorption isotherm.

Keywords: Schiff base, acid corrosion, electrochemical impedance spectroscopy, polarization.

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Authors: R. Eslami Farsani, S. Raissi, A. Shokuhfar, A. Sedghi

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In this investigation, types of commercial and special polyacrylonitrile (PAN) fibers contain sodium 2-methyl-2- acrylamidopropane sulfonate (SAMPS) and itaconic acid (IA) comonomers were studied by fourier transform infrared (FT-IR) spectroscopy. The study of FT-IR spectra of PAN fibers samples with different comonomers shows that during stabilization of PAN fibers, the peaks related to C≡N bonds and CH2 are reduced sharply. These reductions are related to cyclization of nitrile groups and stabilization procedure. This reduction in PAN fibers contain IA comonomer is very intense in comparison with PAN fibers contain SAMPS comonomer. This fact indicates the cycling and stabilization for sample contain IA comonomer have been conducted more completely. Therefore the carbon fibers produced from this material have higher tensile strength due to suitable stabilization.

Keywords: PAN Fibers, Stabilization, Carbon Fibers, FT-IR.

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Authors: Jorge Ramírez-Ortiz, Jorge Medina-Valtierra, Merced Martínez Rosales

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Biodiesel production with used frying by transesterification reaction with methanol, using a commercial kaolinite thermally-activated solid acid catalyst was investigated. The surface area, the average pore diameter and pore volume of the kaolinite catalyst were 10 m2/g, 13.0 nm and 30 mm3/g, respectively. The optimal conditions for the transesterification reaction were determined to be oil/methanol, in a molar ratio 1:31, temperature 160 ºC and catalyst concentration of 3% (w/w). The yield of fatty acids methyl esters (FAME) was 92.4% after 2 h of reaction. This method of preparation of biodiesel can be a positive alternative for utilizing used frying corn oil for feedstock of biodiesel combined with the inexpensive catalyst.

Keywords: Biodiesel, frying corn oil, kaolinite, transesterification

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Authors: Htet Htike Htwe, Kay Thi Lwin

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The principal objective of this study is to be able to extract niobium oxide from columbite-tantalite concentrate of Thayet Kon Area in Nay Phi Taw. It is recovered from columbite-tantalite concentrate which contains 19.29 % Nb2O5.The recovery of niobium oxide from columbite-tantalite concentrate can be divided into three main sections, namely, digestion of the concentrate, recovery from the leached solution and precipitation and calcinations. The concentrate was digested with hydrofluoric acid and sulfuric acid. Of the various parameters that effect acidity and time were studied. In the recovery section solvent extraction process using methyl isobutyl ketone was investigated. Ammonium hydroxide was used as a precipitating agent and the precipitate was later calcined. The percentage of niobium oxide is 74%.

Keywords: Calcination, Digestion, Precipitation, SolventExtraction.

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Authors: A. Filimon, R. M. Albu, E. Avram

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The rheological response of blends obtained from quaternized polysulfone and polyvinyl alcohol in N-methyl-2- pyrrolidone as against structural peculiarity of polymers from the blend, composition of polymer mixtures, as well as the types of interactions were investigated. Results show that the variation of polyvinyl alcohol composition in the studied system determines changes of the rheological properties, suggesting that the PVA acts as a plasticizer. Consequently, rheological behavior of complex system, described by the nonlinear flow curve, indicates the impact of polyvinil alcohol content to polysulfone solution, in order to facilitate the subsequently preparation of bioactive membranes.

Keywords: Membranes for biomedical applications, quaternized polysulfone/polyvinyl alcohol composites, rheological properties.

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Authors: Meisam Moghadasi, Hassan Ali Ozgoli, Foad Farhani

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In this research, firstly, a commercial gas sweetening unit with methyl-di-ethanol-amine (MDEA) solution is simulated and comprised in an integrated model in accordance with Aspen HYSYS software. For evaluation purposes, in the second step, the results of the simulation are compared with operating data gathered from South Pars Gas Complex (SPGC). According to the simulation results, the considerable energy potential contributed to the pressure difference between absorber and regenerator columns causes this energy driving force to be applied in power recovery turbine (PRT). In the last step, the amount of waste hydraulic energy is calculated, and its recovery methods are investigated.

Keywords: Gas sweetening unit, simulation, MDEA, power recovery turbine, waste-to-energy.

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Authors: M. Javadzadeh, H. Khoshsima

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In this article, we present a layout printing way for producing Fresnel zone on 1294-1b doped liquid crystal with Methyl-Red azo dye. We made a Fresnel zone mask with 25 zones and radius of 5 mm using lithography technique. With layout printing way, we recorded mask’s pattern on cell with λ=532 nm solid-state diode pump laser. By recording Fresnel zone pattern on cell and making Fresnel pattern on the surface of cell, odd and even zones, will form. The printed pattern, because of Azo dye’s photoisomerization, was permanent. Experimentally, we saw focal length tunability from 32 cm to 43 cm.

Keywords: Liquid crystal, lens, Fresnel zone, diffraction, Fresnel lens.

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Authors: Donepudi Jagadish, Ravi Kumar Puli, K. Madhu Murthy

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A zero dimensional model has been used to investigate the combustion performance of a single cylinder direct injection diesel engine fueled by biofuels with options like supercharging and exhaust gas recirculation. The numerical simulation was performed at constant speed. The indicated pressure, temperature diagrams are plotted and compared for different fuels. The emissions of soot and nitrous oxide are computed with phenomenological models. The experimental work was also carried out with biodiesel (palm stearin methyl ester) diesel blends, ethanol diesel blends to validate simulation results with experimental results, and observed that the present model is successful in predicting the engine performance with biofuels.

Keywords: Biofuels Zero Dimensional Modeling, EnginePerformance, Engine Emissions

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Authors: M. Ungurean, F. Fitigau, C. Paul, A. Ursoiu, F. Peter

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Pretreatment of lignocellulosic biomass materials from poplar, acacia, oak, and fir with different ionic liquids (ILs) containing 1-alkyl-3-methyl-imidazolium cations and various anions has been carried out. The dissolved cellulose from biomass was precipitated by adding anti-solvents into the solution and vigorous stirring. Commercial cellulases Celluclast 1.5L and Accelerase 1000 have been used for hydrolysis of untreated and pretreated lignocellulosic biomass. Among the tested ILs, [Emim]COOCH3 showed the best efficiency, resulting in highest amount of liberated reducing sugars. Pretreatment of lignocellulosic biomass using glycerol-ionic liquids combined pretreatment and dilute acid-ionic liquids combined pretreatment were evaluated and compared with glycerol pretreatment, ionic liquids pretreatment and dilute acid pretreatment.

Keywords: Cellulase, enzymatic hydrolysis, lignocellulosicbiomass, pretreatment.

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Authors: Ashraf M. Elsaid, Magd M. Badr, Mohamed S. Selim

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Water borne polyurethane (PU) based on newly prepared hyperbranched poly (amine-ester) (HBPAE) was applied and evaluated as organic coating material. HBPAE was prepared through one-pot synthesis between trimethylol propane as a core and AB2 branched monomer which was obtained via Michal addition of methyl methacrylate (MMA) and diethanol amine (DEA). PU was prepared from HBPAE using different ratios of toluene diisocyanate (TDI) to form cured coating film. The prepared HBPAE was characterized using; GPC, FT-IR and 1H-NMR. The mechanical properties (impact, hardness, adhesion, and flexibility), thermal properties (DSC and TGA) and chemical resistance of the applied film were estimated. The results indicated 50% of TDI is the selected ratio. This formulation represents a promising candidate to be used as coating material.

Keywords: Curing, Hyperbranched polymer, Polyurethane, Urethane-acrylates, water borne Coatings.

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Authors: Liliana M. Ştefan, Ana M. Pană, Geza Bandur, Marcel Popa, Lucian M. Rusnac

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Polymers are one of the most widely used materials in our every day life. The subject of renewable resources has attracted great attention in the last period of time. New polymeric materials derived from renewable resources, like carbohydrates draw attention to public eye especially because of their biocompatibility and biodegradability. The aim of our paper was to obtain environmentally compatible polymers from monosaccharides. Novel glycopolymers based on D-glucose have been obtained from copolymerization of a new monomer carrying carbohydrate moiety with methyl methacrylate (MMA) via free radical bulk polymerization. Differential scanning calorimetry (DSC) was performed in order to study the copolymerization process of the monomer into the chosen co-monomer; the activation energy of this process was evaluated using Ozawa method. The copolymers obtained were characterized using ATR-FTIR spectroscopy. The thermal stability of the obtained products was studied by thermogravimetry (TG).

Keywords: DSC, glycopolymer, monosaccarides, TG.

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Authors: Raluca-Cristina Buţurcă, CarlesM.Gasol, Xavier Gabarrell, Dan Scarpete

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The environmental performance of rapeseed oil (RO) and rapeseed methyl ester(RME) from winter rape as fuels produced in Romanian agroclimate is analyzed in this paper. The proposed methodology is life cycle assessment (LCA) and takes into consideration the influence of grain production and agroclimatic conditions. This study shows favorable results first for RO and then for RME. When compared to diesel fuel, both studied biofuels show better results in the following impact categories: Abiotic depletion potential (ADP), Ozone layer depletion (ODP) and Photochemical ozone creation potential (POCP).Furthermore, the environmental performance of the two biofuels studied can be improved by changing the type of fertilizer used and also by using biofuels instead of diesel in the field works.

Keywords: Biodiesel, life cycle assessment, rapeseed oil.

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Authors: S. Jungsuttiwong, R. Tarsang, S. Pansay, T. Yakhantip, V. Promarak, T. Sudyoadsuk, T. Kaewin, S. Saengsuwan, S. Namuangrak

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In this paper, four carbazole-based D-D-π-A organic dyes code as CCT2A, CCT3A, CCT1PA and CCT2PA were reported. A series of these organic dyes containing identical donor and acceptor group but different π-system. The effect of replacing of thiophene by phenyl thiophene as π-system on the physical properties has been focused. The structural, energetic properties and absorption spectra were theoretically investigated by means of Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT). The results show that nonplanar conformation due to steric hindrance in donor part (cabazolecarbazole unit) of dye molecule can prevent unfavorable dye aggregation. By means of the TD-DFT method, the absorption spectra were calculated by B3LYP and BHandHLYP to study the affect of hybrid functional on the excitation energy (Eg). The results revealed the increasing of thiophene units not only resulted in decreasing of Eg, but also found the shifting of absorption spectra to higher wavelength. TD-DFT/BHandHLYP calculated results are more strongly agreed with the experimental data than B3LYP functions. Furthermore, the adsorptions of CCT2A and CCT3A on the TiO2 anatase (101) surface were carried out by mean of the chemical periodic calculation. The result exhibit the strong adsorption energy. The calculated results provide our new organic dyes can be effectively used as dye for Dye Sensitized Solar Cell (DSC).

Keywords: Dye-Sensitized Solar cell, Carbarzole, TD-DFT, D-D-π-A organic dye

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Authors: Baharak Khoshkholgh-Sima, Soroush Sardari, Jalal Izadi Mobarakeh, Ramezan Ali Khavari-Nejad

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There is an urgent need to develop novel Mycobacterium tuberculosis (Mtb) drugs that are active against drug resistant bacteria but, more importantly, kill persistent bacteria. Our study structured based on integrated analysis of metabolic pathways, small molecule screening and similarity Search in PubChem Database. Metabolic analysis approaches based on Unified weighted used for potent target selection. Our results suggest that pantothenate synthetase (panC) and and 3-methyl-2-oxobutanoate hydroxymethyl transferase (panB) as a appropriate drug targets. In our study, we used pantothenate synthetase because of existence inhibitors. We have reported the discovery of new antitubercular compounds through ligand based approaches using computational tools.

Keywords: In Silico, Ligand-based Virtual Screening, Metabolic Pathways, Mycobacterium tuberculosis

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Authors: Mohammad Ali Hosseinpour, Hossein Ghoreishi, Saeid Gitipour, Mona Jafarnejad

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REY area has been located in Tehran Province and several archaeological ruins of this area indicate that the settlement in this area has been started since several thousand years ago. In this paper, the main investigation items consist of analysis of oil components and groundwater quality inside the wells. By finding the contents of oil in the well, it is possible to find out the pollution source by comparing the oil contents of well with other oil products that are used inside and outside of the oil farm. Investigation items consist of analysis of BTEX (Benzene, Toluene, Ethyl-benzene, Xylene), Gas chromatographic distillation characteristics, Water content, Density, Sulfur content, Lead content, Atmospheric distillation, MTBE(Methyl tertiary butyl ether). Analysis of polluting oil components showed that except MW(Monitoring Well)10 and MW 15 that oil with slightly heavy components was detected in them; with a high possibility the polluting oil is light oil.

Keywords: BTEX, Oil Component, REY Area, Tehran Oil Refining Company (T.O.R.C) .

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Authors: A. Karimzad Ghavidel, M. Zadshakouyan

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Laser cutting is a very common production method for cutting 2D polymeric parts. Developing of polymer composites with nano-fibers makes important their other properties like laser workability. The aim of this research is investigation of the influence different laser cutting conditions on the dimensional accuracy of parts and holes from poly methyl methacrylate (PMMA)/carbon nanotubes (CNTs) material. Experiments were carried out by considering of CNTs (in four level 0,0.5, 1 and 1.5% wt.%), laser power (60, 80, and 100 watt) and cutting speed 20, 30, and 40 mm/s as input variable factors. The results reveal that CNTs adding improves the laser workability of PMMA and the increasing of power has a significant effect on the part and hole size. The findings also show cutting speed is effective parameter on the size accuracy. Eventually, the statistical analysis of results was done, and calculated mathematical equations by the regression are presented for determining relation between input and output factor.

Keywords: Dimensional accuracy-PMMA-CNTs-laser cutting.

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Authors: Magdalena Jabłońska-Czapla

Abstract:

The work allowed gaining knowledge about redox and speciation changes of As, Cr and Sb ionic forms in Klodnica River water. This kind of studies never has been conducted in this region of Poland. In study optimized and validated previously HPLC-ICP-MS methods for determination of As, Sb and Cr was used. Separation step was done using high-performance liquid chromatograph equipped with ion-exchange column followed by ICP-MS spectrometer detector. Preliminary studies included determination of the total concentration of As, Sb and Cr, pH, Eh, temperature and conductivity of the water samples. The study was conducted monthly from March to August 2014, at six points on the Klodnica River. The results indicate that exceeded at acceptable concentration of total Cr and Sb was observed in Klodnica River and we should qualify Klodnica River waters below the second purity class. In Klodnica River waters dominates oxidized antimony and arsenic forms, as well as the two forms of chromium Cr(VI) and Cr(III). Studies have also shown the methyl derivative of arsenic's presence.

Keywords: Antimony, arsenic, chromium, HPLC-ICP-MS, river water, speciation.

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Authors: Mohammadreza Nezamirad, Sepideh Amirahmadian, Nasim Sabetpour, Azadeh Yazdi, Amirmasoud Hamedi

Abstract:

Cavitation inside a diesel injector nozzle is investigated numerically in this study. The Reynolds Stress Navier Stokes set of equations (RANS) are utilized to investigate flow behavior inside the nozzle numerically. Moreover, K-ε turbulent model is found to be a better approach comparing to K-ω turbulent model. The Winklhofer rectangular shape nozzle is also simulated in order to verify the current numerical scheme, and with the mass flow rate approach, the current solution is verified. Afterward, a six-hole real size nozzle was simulated and it was found that among the different fuels used in this study with the same condition, diesel fuel provides the largest length of cavitation. Also, it was found that at the same boundary condition, rapeseed methyl ester (RME) fuel leads to the highest value of discharge coefficient and mass flow rate.

Keywords: cavitation, diesel fuel, CFD, real size nozzle, discharge coefficient

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