Search results for: 3.4 dimethyl aniline

Authors: Yasmeen F. Pervez, Etesh K. Janghel, Santosh Kumar Sar

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Simple and sensitive analytical thermal gradient-thin layer chromatography technique has been developed for the simultaneous determination of phenolic pesticides like carbaryl, propoxur and carbofuran. It is based on the differential migration of colored derivatives formed by the reaction of hydrolysed phenolic compound with diazotized 3, 4 dimethyl aniline on a silica gel plate. Quantitative evaluation of hydrolyzed phenolic compound is made by visual comparison of intensities of color by spectrophotometry. The color system obeys Beer’s law in the following working range in ppm : carbaryl, 0.5-6.6; propoxur, 0.8-7.2; and carbofuran, 0.2-3.3 respectively. The Molar absorptivity, Sandell’s sensitivity, Correlation coefficient have been determined. The effects of analytical parameters on migration and analysis have been evaluated. The methods are highly reproducible and have been successfully applied to determination of phenolic pesticides in environmental and biological samples.

Keywords: phenolic pesticides (carbaryl, propoxur and carbofuran), 3.4 dimethyl aniline, environmental, biological samples

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Authors: Nayana T. Nivangune, Vivek V. Ranade, Ashutosh A. Kelkar

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Organic carbamates are versatile compounds widely employed as pesticides, fungicides, herbicides, dyes, pharmaceuticals, cosmetics and in the synthesis of polyurethanes. Carbamates can be easily transformed into isocyanates by thermal cracking. Isocyantes are used as precursors for manufacturing agrochemicals, adhesives and polyurethane elastomers. Manufacture of polyurethane foams is a major application of aromatic ioscyanates and in 2007 the global consumption of polyurethane was about 12 million metric tons/year and the average annual growth rate was about 5%. Presently Isocyanates/carbamates are manufactured by phosgene based process. However, because of high toxicity of phoegene and formation of waste products in large quantity; there is a need to develop alternative and safer process for the synthesis of isocyanates/carbamates. Recently many alternative processes have been investigated and carbamate synthesis by methoxycarbonylation of aromatic amines using dimethyl carbonate (DMC) as a green reagent has emerged as promising alternative route. In this reaction methanol is formed as a by-product, which can be converted to DMC either by oxidative carbonylation of methanol or by reacting with urea. Thus, the route based on DMC has a potential to provide atom efficient and safer route for the synthesis of carbamates from DMC and amines. Lot of work is being carried out on the development of catalysts for this reaction and homogeneous zinc salts were found to be good catalysts for the reaction. However, catalyst/product separation is challenging with these catalysts. There are few reports on the use of supported Zn catalysts; however, deactivation of the catalyst is the major problem with these catalysts. We wish to report here methoxycarbonylation of aniline to methylphenylcarbamate (MPC) using amino acid complexes of Zn as highly active and selective catalysts. The catalysts were characterized by XRD, IR, solid state NMR and XPS analysis. Methoxycarbonylation of aniline was carried out at 170 °C using 2.5 wt% of the catalyst to achieve >98% conversion of aniline with 97-99% selectivity to MPC as the product. Formation of N-methylated products in small quantity (1-2%) was also observed. Optimization of the reaction conditions was carried out using zinc-proline complex as the catalyst. Selectivity was strongly dependent on the temperature and aniline:DMC ratio used. At lower aniline:DMC ratio and at higher temperature, selectivity to MPC decreased (85-89% respectively) with the formation of N-methylaniline (NMA), N-methyl methylphenylcarbamate (MMPC) and N,N-dimethyl aniline (NNDMA) as by-products. Best results (98% aniline conversion with 99% selectivity to MPC in 4 h) were observed at 170oC and aniline:DMC ratio of 1:20. Catalyst stability was verified by carrying out recycle experiment. Methoxycarbonylation preceded smoothly with various amine derivatives indicating versatility of the catalyst. The catalyst is inexpensive and can be easily prepared from zinc salt and naturally occurring amino acids. The results are important and provide environmentally benign route for MPC synthesis with high activity and selectivity.

Keywords: aniline, heterogeneous catalyst, methoxycarbonylation, methylphenyl carbamate

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Authors: Aman Upaganlawar, Upasana Khairnar, Chandrashekhar Upasani

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The present study was designed to evaluate the protective effects of protocatechuic acid alone and in combination with ascorbic acid in aniline hydrochloride-induced spleen toxicity in rats. Male Wistar rats of either sex (200-250g) were used and divided into different groups. Spleen toxicity was induced by aniline hydrochloride (100 ppm) in drinking water for 28 days. Treatment group received protocatechuic acid (40 mg/kg/day, p.o), ascorbic acid (40 mg/kg/day, p.o), and combination of protocatechuic acid (20 mg/kg/day, p.o) and ascorbic acid (20 mg/kg/day, p.o) followed by aniline hydrochloride. At the end of treatment period, serum and tissue parameters were evaluated. Rats supplemented with aniline hydrochloride showed a significant alteration in body weight, spleen weight, feed consumption, water intake, hematological parameters (Hemoglobin content, Red Blood Cells, White Blood Cells and Total iron content), tissue parameters (Lipid peroxidation, Reduced glutathione, Nitric oxide content) compared to control group. Histopathology of aniline hydrochloride-induced spleen showed significant damage compared to control rats. Treatment with Protocatechuic acid along with ascorbic acid showed better protection as compared to protocatechuic acid or ascorbic acid alone in aniline hydrochloride-induced spleen toxicity. In conclusion Treatment with protocatechuic acid and ascorbic acid in combination showed significant protection in aniline hydrochloride-induced splenic toxicity in rats.

Keywords: aniline, spleen toxicity, protocatechuic acid, ascorbic acid, antioxidants

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Authors: Mosaad Attia Elkasaby

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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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Authors: Dharshini M., Hema N. S.

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The project for the production of aniline is done by providing 295.46 tons per day of nitrobenzene as feed. The material and energy balance calculations for the different equipment like distillation column, heat exchangers, reactor and mixer are carried out with simulation via DWSIM. The conversion of nitrobenzene to aniline by hydrogenation process is considered to be 96% and the total production of the plant was found to be 215 TPD. The cost estimation of the process is carried out to estimate the feasibility of the plant. The net profit and percentage return of investment is estimated to be ₹27 crores and 24.6%. The payback period was estimated to be 4.05 years and the unit production cost is ₹113/kg. A techno-economic analysis was performed for the production of aniline; the result includes economic analysis and sensitivity analysis of critical factors. From economic analysis, larger the plant scale increases the total capital investment and annual operating cost, even though the unit production cost decreases. Uncertainty analysis was performed to predict the influence of economic factors on profitability and the scenario analysis is one way to quantify uncertainty. In scenario analysis the best-case scenario and the worst-case scenario are compared with the base case scenario. The best-case scenario was found at a feed rate of 120 kmol/hr with a unit production cost of ₹112.05/kg and the worst-case scenario was found at a feed rate of 60 kmol/hr with a unit production cost of ₹115.9/kg. The base case is closely related to the best case by 99.2% in terms of unit production cost. since the unit production cost is less and the profitability is more with less payback time, it is feasible to construct a plant at this capacity.

Keywords: aniline, nitrobenzene, economic analysis, unit production cost

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Authors: Zhang Haitao

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The different size of nanoparticle mordenite zeolites were prepared by adding different soft template during hydrothermal process for carbonylation of dimethyl ether (DME) to methyl acetate (MA). The catalysts were characterized by X-ray diffraction, Ar adsorption-desorption, high-resolution transmission electron microscopy, NH3-temperature programmed desorption, scanning electron microscopy and Thermogravimetric. The characterization results confirmed that mordenite zeolites with small nanoparticle showed more strong acid sites which was the active site for carbonylation thus promoting conversion of DME and MA selectivity. Furthermore, the nanoparticle mordenite had increased the mass transfer efficiency which could suppress the formation of coke.

Keywords: nanoparticle mordenite, carbonylation, dimethyl ether, methyl acetate

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Authors: Sana Almi, Djamel Barkat

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The solvent extraction of cobalt (II) and nickel (II) from aqueous sulfate solutions were investigated with the analytical methods of slope analysis using salicylidene aniline and the three isomeric o-, m- and p-salicylidene toluidine diluted with chloroform at 25°C. By a statistical analysis of the extraction data, it was concluded that the extracted species are CoL2 with CoL2(HL) and NiL2 (HL denotes HSA, HSOT, HSMT, and HSPT). The extraction efficiency of Co(II) was higher than Ni(II). This tendency is confirmed from numerical extraction constants for each metal cations. The best extraction was according to the following order: HSMT > HSPT > HSOT > HSA for Co2+ and Ni2+.

Keywords: solvent extraction, nickel(II), cobalt(II), salicylidene aniline, o-, m-, and p-salicylidene toluidine

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Authors: Hanbey Hazar

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An experimental study is conducted to evaluate the effects of using blends of diesel fuel with dimethyl adipate (DMA) in proportions of 2%, 6/%, and 12% on a coated engine. In this study, cylinder, piston, exhaust and inlet valves which are combustion chamber components have been coated with a ceramic material. Cylinder, exhaust and inlet valves of the diesel engine used in the tests were coated with ekabor-2 commercial powder, which is a ceramic material, to a thickness of 50 µm, by using the boriding method. The piston of a diesel engine was coated in 300 µm thickness with bor-based powder by using plasma coating method. Due to thermal barrier coating, the diesel engine's hazardous emission values decreased.

Keywords: diesel engine, dimethyl adipate (DMA), exhaust emissions, coating

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Authors: Hande Taşdemir, Meral Şahin, Mehmet Saçak

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Conductive composite materials obtained by physical or chemical mixing of two or more components having conducting and insulating properties have been increasingly attracted. Kaolinite in kaolin clays is one of silicates with two layers of molecular sheets of (Si2O5)2− and [Al2(OH)4]2+ with the chemical composition Al2Si2O5(OH)4. The most abundant hydrophillic kaolinite is extensively used in industrial processes and therefore it is convenient for the preparation of organic/inorganic composites. In this study, conductive poly(N-ethylaniline)/kaolinite composite was prepared by chemical polymerization of N-ethyl aniline in the presence of kaolinite particles using ammonium persulfate as oxidant in aqueous acidic medium. Poly(N-ethylaniline) content and conductivity of composite prepared were systematically investigated as a function of polymerization conditions such as ammonium persulfate, N-ethyl aniline and HCl concentrations. Poly(N-ethylaniline) content and conductivity of composite increased with increasing oxidant and monomer concentrations up to 0.1 M and 0.2 M, respectively, and decreased at higher concentrations. The maximum yield of polymer in the composite (15.0%) and the highest conductivity value of the composite (5.0×10-5 S/cm) was achieved by polymerization for 2 hours at 20°C in HCl of 0.5 M. The structure, morphological analyses and thermal behaviours of poly(N-ethylaniline)/kaolinite composite were characterized by FTIR and XRD spectroscopy, SEM and TGA techniques.

Keywords: kaolinite, poly(N-ethylaniline), conductive composite, chemical polymerization

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Authors: Ivana Brzonova, Asina Fnu, Alena Kubatova, Evguenii Kozliak, Yun Ji

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Bio-decomposition of lignin by Basidiomycetes in the presence of dimethyl sulfoxide (DMSO) was investigated. The addition of 3-5 vol% DMSO to lignin aqueous media significantly increased the lignin solubility based on UV absorbance. After being dissolved in DMSO, the thermal evolution profile also changed significantly, yielding more high-MW organic carbon at the expense of recalcitrant elemental carbon. Medical fungi C. versicolor, G. lucidum and P. pulmonarius, were observed to grow on the lignin in media containing up to 15 vol. % DMSO. Further detailed product characterization by chromatographic methods corroborated these observations, as more low-MW phenolic products were observed with DMSO as a co-solvent. These results may be explained by the high solubility of lignin in DMSO; thus, the addition of DMSO to the medium increases the lignin availability for microorganisms. Some of these low-MW phenolic products host a big potential to be used in medicine. No significant inhibition of enzymatic activity (laccase, MnP, LiP) was observed by the addition of up to 3 vol% DMSO.

Keywords: basidiomycetes, bio-degradation, dimethyl sulfoxide, lignin

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Authors: Thulane Paepae, Tumisang Seodigeng

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This paper demonstrates the use of a method of synthesizing process flowsheets using a graphical tool called the GH-plot and in particular, to look at how it can be used to compare the reactions of a combined simultaneous process with regard to their thermodynamics. The technique uses fundamental thermodynamic principles to allow the mass, energy and work balances locate the attainable region for chemical processes in a reactor. This provides guidance on what design decisions would be best suited to developing new processes that are more effective and make lower demands on raw material and energy usage.

Keywords: attainable regions, dimethyl ether, optimal reaction network, GH Space

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Authors: Mazaher Yarmohamadi-Vasel, Ali Reza Modarresi-Alama, Sahar Shabzendedara

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Purpose/Objectives: The first purpose was synthesize Poly(N-(sulfophenyl)aniline) nanoflowers (PSANFLs) and Poly(N-(sulfophenyl)aniline) nanofibers/titanium dioxide nanoparticles ((PSANFs/TiO2NPs) by a solid-state mechano-chemical reaction and template-free method and use them in hybrid solar cell. Also, our second aim was to increase the solubility and the processability of conjugated nanomaterials in water through polar functionalized materials. poly[N-(4-sulfophenyl)aniline] is easily soluble in water because of the presence of polar groups of sulfonic acid in the polymer chain. Materials/Methods: Iron (III) chloride hexahydrate (FeCl3∙6H2O) were bought from Merck Millipore Company. Titanium oxide nanoparticles (TiO2, <20 nm, anatase) and Sodium diphenylamine-4-sulfonate (99%) were bought from Sigma-Aldrich Company. Titanium dioxide nanoparticles paste (PST-20T) was prepared from Sharifsolar Co. Conductive glasses coated with indium tin oxide (ITO) were bought from Xinyan Technology Co (China). For the first time we used the solid-state mechano-chemical reaction and template-free method to synthesize Poly(N-(sulfophenyl)aniline) nanoflowers. Moreover, for the first time we used the same technique to synthesize nanocomposite of Poly(N-(sulfophenyl)aniline) nanofibers and titanium dioxide nanoparticles (PSANFs/TiO2NPs) also for the first time this nanocomposite was synthesized. Examining the results of electrochemical calculations energy gap obtained by CV curves and UV–vis spectra demonstrate that PSANFs/TiO2NPs nanocomposite is a p-n type material that can be used in photovoltaic cells. Doctor blade method was used to creat films for three kinds of hybrid solar cells in terms of different patterns like ITO│TiO2NPs│Semiconductor sample│Al. In the following, hybrid photovoltaic cells in bilayer and bulk heterojunction structures were fabricated as ITO│TiO2NPs│PSANFLs│Al and ITO│TiO2NPs│PSANFs /TiO2NPs│Al, respectively. Fourier-transform infrared spectra, field emission scanning electron microscopy (FE-SEM), ultraviolet-visible spectra, cyclic voltammetry (CV) and electrical conductivity were the analysis that used to characterize the synthesized samples. Results and Conclusions: FE-SEM images clearly demonstrate that the morphology of the synthesized samples are nanostructured (nanoflowers and nanofibers). Electrochemical calculations of band gap from CV curves demonstrated that the forbidden band gap of the PSANFLs and PSANFs/TiO2NPs nanocomposite are 2.95 and 2.23 eV, respectively. I–V characteristics of hybrid solar cells and their power conversion efficiency (PCE) under 100 mWcm−2 irradiation (AM 1.5 global conditions) were measured that The PCE of the samples were 0.30 and 0.62%, respectively. At the end, all the results of solar cell analysis were discussed. To sum up, PSANFLs and PSANFLs/TiO2NPs were successfully synthesized by an affordable and straightforward mechanochemical reaction in solid-state under the green condition. The solubility and processability of the synthesized compounds have been improved compared to the previous work. We successfully fabricated hybrid photovoltaic cells of synthesized semiconductor nanostructured polymers and TiO2NPs as different architectures. We believe that the synthesized compounds can open inventive pathways for the development of other Poly(N-(sulfophenyl)aniline based hybrid materials (nanocomposites) proper for preparing new generation solar cells.

Keywords: mechanochemical synthesis, PSANFLs, PSANFs/TiO2NPs, solar cell

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Authors: Khodzhaberdi Allaberdiev

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In order to understand the interactions on the interface polyamide fibers and epoxy matrix in fiber- reinforced composites were investigated industrial aramid fibers: armos, svm, terlon using individual epoxy matrix components, epoxies: diglycidyl ether of bisphenol A (DGEBA), three- and diglycidyl derivatives of m, p-amino-, m, p-oxy-, o, m,p-carboxybenzoic acids, the models: curing agent, aniline and the compound, that depict of the structure the primary addition reaction the amine to the epoxy resin, N-di (oxyethylphenoxy) aniline. The chemical structure of the surface of untreated and treated polyamide fibers analyzed using Fourier transform infrared spectroscopy (FTIR). The impregnation of fibers with epoxy matrix components and N-di (oxyethylphenoxy) aniline has been carried out by heating 150˚C (6h). The optimum fiber loading is at 65%.The result a thermal treatment is the covalent bonds formation , derived from a combined of homopolymerization and crosslinking mechanisms in the interfacial region between the epoxy resin and the surface of fibers. The reactivity of epoxy resins on interface in microcomposites (MC) also depends from processing aids treated on surface of fiber and the absorbance moisture. The influences these factors as evidenced by the conversion of epoxy groups values in impregnated with DGEBA of the terlons: industrial, dried (in vacuum) and purified samples: 5.20 %, 4.65% and 14.10%, respectively. The same tendency for svm and armos fibers is observed. The changes in surface composition of these MC were monitored by X-ray photoelectron spectroscopy (XPS). In the case of the purified fibers, functional groups of fibers act as well as a catalyst and curing agent of epoxy resin. It is found that the value of the epoxy groups conversion for reinforced formulations depends on aromatic polyamides nature and decreases in the order: armos >svm> terlon. This difference is due of the structural characteristics of fibers. The interfacial interactions also examined between polyglycidyl esters substituted benzoic acids and polyamide fibers in the MC. It is found that on interfacial interactions these systems influences as well as the structure and the isomerism of epoxides. The IR-spectrum impregnated fibers with aniline showed that the polyamide fibers appreciably with aniline do not react. FTIR results of treated fibers with N-di (oxyethylphenoxy) aniline fibers revealed dramatically changes IR-characteristic of the OH groups of the amino alcohol. These observations indicated hydrogen bondings and covalent interactions between amino alcohol and functional groups of fibers. This result also confirms appearance of the exo peak on Differential Scanning Calorimetry (DSC) curve of the MC. Finally, the theoretical evaluation non-covalent interactions between individual epoxy matrix components and fibers has been performed using the benzanilide and its derivative contaning the benzimidazole moiety as a models of terlon and svm,armos, respectively. Quantum-topological analysis also demonstrated the existence hydrogen bond between amide group of models and epoxy matrix components.All the results indicated that on the interface polyamide fibers and epoxy matrix exist not only covalent, but and non-covalent the interactions during the preparation of MC.

Keywords: epoxies, interface, modeling, polyamide fibers

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Authors: Seokyoon Moon, Yun-Ho Ahn, Heejoong Kim, Sujin Hong, Yunseok Lee, Youngjune Park

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Gas hydrate is a non-stoichiometric crystalline compound consisting of host water-framework and low molecular weight guest molecules. Small gaseous molecules such as CH₄, CO₂, and N₂ can be captured in the host water framework lattices of the gas hydrate with specific temperature and pressure conditions. The three well-known crystal structures of structure I (sI), structure II (sII), and structure H (sH) are determined by the size and shape of guest molecules. In this study, we measured the phase equilibria of binary (2,2-dimethyl-1-propanol + CO₂, CH₄, N₂) hydrates to explore their fundamental thermodynamic characteristics. We identified the structure of the binary gas hydrate by employing synchrotron high-resolution powder diffraction (HRPD), and the guest distributions in the lattice of gas hydrate were investigated via dispersive Raman and ¹³C solid-state nuclear magnetic resonance (NMR) spectroscopies. The end-to-end distance of 2,2-dimethyl-1-propanol was calculated to be 7.76 Å, which seems difficult to be enclathrated in large cages of sI or sII. However, due to the flexibility of the host water framework, binary hydrates of sI or sII types can be formed with the help of small gas molecule. Also, the synchrotron HRPD patterns revealed that the binary hydrate structure highly depends on the type of help gases; a cubic Fd3m sII hydrate was formed with CH₄ or N₂, and a cubic Pm3n sI hydrate was formed with CO₂. Interestingly, dispersive Raman and ¹³C NMR spectra showed that the unique tuning phenomenon occurred in binary (2,2-dimethyl-1-propanol + CO₂) hydrate. By optimizing the composition of NPA, we can achieve both thermodynamic stability and high CO₂ storage capacity for the practical application to CO₂ capture.

Keywords: clathrate, gas hydrate, neopentyl alcohol, CO₂, tuning phenomenon

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Authors: Widya Anggraini Pamungkas, Rosana Budi Setyawati, Awaludin Fitroh Rifai, Candra Pangesti Setiawan, Anatta Wahyu Budiiman, Inayati, Joko Waluyo, Sunu Herwi Pranolo

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The increase in LPG consumption in Indonesia is not balanced with the amount of supply. The high demand for LPG due to the success of the government's kerosene-to-LPG conversion program and the Covid-19 pandemic in 2020 led to an increase in LPG consumption in the household sector and caused Indonesia's trade balance to experience a deficit. The high consumption of LPG encourages the need for alternative fuels as a substitute or which aims to substitute LPG; one of the materials that can be used is Dimethyl Ether (DME). Dimethyl ether (DME) is an organic compound with the chemical formula CH 3. OCH 3 has a high cetane number and has characteristics similar to LPG. DME can be produced from various sources, such as coal, biomass and natural gas. Based on the economic analysis conducted at 10% IRR, coal has the largest NPV of Rp. 20,034,837,497,241 with a payback period of 3.86 years, then biomass with an NPV of Rp. 10,401,526,072,850 and a payback period of 5.16. the latter is natural gas with an NPV of IDR 7,401,272,559,191 and a payback period of 6.17 years. Of the three sources of raw materials used, if the sensitivity is calculated using the selling price of DME equal to the selling price of LPG, it will get an NPV value that is greater than the NPV value when using the current DME price. The advantages of coal as a raw material for DME are not only because it is profitable, namely: low price and abundant resources, but has high greenhouse gas emissions.

Keywords: LPG, DME, coal, biomass, natural gas

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Authors: Tanapoom Phuncharoen, Tawiwat Sriwongsa, Kanita Boonruang, Apichit Svang-Ariyaskul

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The production of dimethyl acetal, isovaleradehyde, and pyridine were simulated using Aspen Plus simulation. Upgrading cleaning water from wine industrial production is the main objective of the project. The winery waste composes of acetaldehyde, methanol, ethyl acetate, 1-propanol, water, isoamyl alcohol, and isobutanol. The project is separated into three parts; separation, reaction, and purification. Various processes were considered to maximize the profit along with obtaining high purity and recovery of each component with optimum heat duty. The results show a significant value of the product with purity more than 75% and recovery over 98%.

Keywords: dimethyl acetal, pyridine, wine, aspen plus, isovaleradehyde, polymeric precursors

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Authors: N. Boukabcha, Y. Megrouss, N. Benhalima, S. Yahiaoui, A. Chouaih, F. Hamzaoui

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We present the electron density analysis of organic compound 4-methyl-N-[(5- nitrothiophen-2-ylmethylidene)] aniline with chemical formula C12H10N2O2S. Indeed, determining the electrostatic properties of nonlinear optical organic compounds requires knowledge of the distribution of the electron density with high precision. On the other hand, a structural analysis is performed. Two methods are used to obtain the structure, X-ray diffraction and theoretical calculation with density functional theory (DFT). The electron density study is performed using the Mopro program1503 based on the multipolar model of Hansen and Coppens. Electron density analysis allows determination of the value and orientation of the dipole moment. The net atomic charges, electrostatic potential and the molecular dipole moment have been determined in order to understand the nature of inter- and intramolecular charge transfer. The study reveals the nature of intermolecular interactions including charge transfer and hydrogen bonds in the title compound. Crystallographic data: monoclinic system - space group P21 / n. Celle parameters: a = 4.7606 (4) Å, b = 22.415 (2) Å, c = 10.7008 (15) Å, β = 92.566 (13) 0, V = 1140.7 (2) Å3, Z = 4, R = 0.0034 for 2693 observed reflections.

Keywords: electron density, dipole moment, electrostatic potential, DFT, Mopro

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Authors: Zill-E-Huma, Humaira Siddiqi

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This paper comprises of synthesis of thermally stable, mechanically strong polyimides. The polyimides were considered as most diverse class of polymers having unlimited applications. They were widely used as optical wave guides, in aerospace, for gas separation, as biomaterials and in electronics. Here the focus was to increase thermal stability and mechanical strength of polyimides. For this purpose two monomers were synthesized and were further polymerized via anhydrides to polyimides. The monomer diamines were synthesized by nucleophilic attack of aniline/2-fluoro aniline on hydroxy benzaldehydes. The two diamines synthesized were 3-(bis(4-aminophenyl) methyl) phenol (3OHDA) and 4-(bis(4-amino-3-fluorophenyl) methyl) phenol (2F4OHDA). These diamines were then reacted with dianhydrides to get polyimides. Two neat polyimides of both diamines with pyromellitic dianhydride (PMDA) and one neat polyimide of 4'-(Hexafluoroisopropylidene) diphthalic dianhydride (6FDA) with 3OHDA were synthesized. To compare the properties of synthesized polyimides like thermal stability, rigidity, flexibility, toughness etc. a commercial diamine oxydianiline (ODA) was used. Polyimides from oxydianiline were basically rigid. Nine different polyimide blends were synthesized from 3OHDA and commercial diamines ODA to have a better comparison of properties. TGA and mechanical testing results showed that with the increase in the percentage of 3OHDA in comparison to ODA the flexibility, toughness, strength of polyimide, thermal stability goes on increasing. So, synthesized diamines were responsible for improvement of properties of polyimides.

Keywords: diamines, dianhydrides, oxydianiline, polyimides

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Authors: M. Firoz Kalam, Wilfried Schuetz, Jan Hendrik Bredehoeft

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In this research, diesel oil properties, such as aniline point, density, diesel index, cetane index and cetane number before and after treatment were studied. The investigation was considered for diesel oil samples after batch adsorption process using powdered activated carbon. Batch distillation process was applied to all treated diesel oil samples for separation of the solid-liquid mixture. The diesel oil properties were studied to observe the impact of adsorptive desulfurization process on fuel quality. Results showed that the best cetane number for desulfurized diesel oil was found at the best-operating conditions 60℃, 10g activated carbon and 180 minute contact time. The best-desulfurized diesel oil cetane number was obtained around 51 while the cetane number of untreated diesel oil was 34. Results also showed that the calculated cetane number increases as the operating temperature and amounts of adsorbent increases. This behavior was same for other diesel oil properties such as aniline point, diesel index, cetane index and density. The best value for all the fuel properties was found at same operating conditions mentioned above. Thus, it can be concluded that adsorptive desulfurization using powdered activated carbon as adsorbent had significantly improved the fuel quality of diesel oil by reducing aromatic contents of diesel oil.

Keywords: activated carbon, adsorption, desulfurization, diesel oil, fuel quality

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Authors: J. Iqbal, Z. Zara

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Five new Acceptor-Donor-Acceptor (A-D-A) type small donor molecules (M1-M5) namely; dimethyl cyanoacetate terthiophene di(methylthiophene) dibenzosilole (DMCAO3TBS) (M1), dimelononitrile terthiophene di(methylthiophene) dibenzosilole (DMCNTBS) (M2), dimethyl rhodanine terthiophene di(methylthiophene) dibenzosilole (DMRTBS) (M3), dimelanonitrile terthiophene di(methylthiophene) methyl fluorene (DMCNTF) (M4) and dimethyl rhodanine terthiophene di(methylthiophene) methyl fluorine (DMRTF) (M5) were designed and theoretically explored their electronic, photophysical and geometrical properties via DFT best functional MPW1PW91/6-311G (d,p) level of theory with respect to reference molecules dioctyl cyanoacetate terthiophene di(octylthiophene) dioctylfluorene (DCAO3TF) (Ra) and dioctyl cyanoacetate terthiophene di(octylthiophene) octylcarbazole (DCAO3TCz) (Rb). Among the designed donor molecules (M1-M5), M2 and M4 represented lowest band gap value (2.480 eV and 2.47 eV) with distinctive broad absorption peak at 598 and 601 nm in chloroform due to the presence of stronger electron withdrawing acceptor molecule which pulls the λmax value towards red shift. Theoretically estimated reorganization energies of these molecules recommended excellent property of charge mobility. The designed donor molecules M1-M5, demonstrated lower λe value with reference to their λh, showing that these molecules could be ideal candidates for the transfer of electron with and M2, M4 are best among these as champion molecules with having lowest λe (0.006 D and 0.005 D respectively). Additionally, the Voc of M2 and M4 are 2.01 eV and 1.85 eV respectively with reference respect to PCBM. Thus, our present investigation suggested that our designed donor molecules (M1-M5) are suitable candidates for the solar cell and proposed for high and better performance for the small molecule based solar cell devices.

Keywords: dibenzisilol, donor materials, hole mobility, organic solar cells

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Authors: F. Amireche, I. Mokbel, J. Jose, B. F. Belaribi

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The experimental vapour-liquid equilibria (VLE) at isothermal conditions and excess molar Gibbs energies GE are carried out for the three binary mixtures: 1, 2- dichloroethane + ethylene glycol dimethyl ether, + diethylene glycol dimethyl ether or + diethylene glycol diethyl ether, at ten temperatures ranging from 273 to 353.15 K. A good static device was employed for these measurements. The VLE data were reduced using the Redlich-Kister equation by taking into consideration the vapour pressure non-ideality in terms of the second molar virial coefficient. The experimental data were compared to the results predicted with the DISQUAC and Dortmund UNIFAC group contribution models for the total pressures P, the excess molar Gibbs energies GE and the excess molar enthalpies HE.

Keywords: Disquac model, Dortmund UNIFAC model, 1, 2- dichloroethane, excess molar Gibbs energies GE, polyethers, VLE

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Authors: Nail Nazarov, Alexandra Vyshtakalyuk, Vyacheslav Semenov, Irina Galyametdinova, Vladimir Zobov, Vladimir Reznik

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Among hepatic pyrimidine used as a means of stimulating protein synthesis and recovery of liver cells in her damaged toxic and infectious etiology. When an experimental toxic hepatitis hepatoprotective activity detected some pyrimidine derivatives. There are literature data on oksimetiluratcila hepatoprotective effect. For analogs of pyrimidine nucleobases - drugs Methyluracilum pentoxy and hepatoprotective effect of weakly expressed. According to the American scientists broad spectrum of biological activity, including hepatoprotective properties, have a 2,4-dioxo-5-arilidenimino uracils. Influenced Xymedon medicinal preparation (1- (beta-hydroxyethyl) -4,6-dimethyl-1,2-dihydro-2-oksopirimidin) developed as a means of stimulating the regeneration of tissue revealed increased activity of microsomal oxidases human liver. In studies on the model of toxic liver damage in rats have shown hepatoprotective effect xymedon and stimulating its impact on the recovery of the liver tissue. Hepatoprotective properties of the new compound in the series of pyrimidine derivatives L-ascorbate 1-(2-hydroxyethyl)-4,6-dimethyl-1,2-dihydropirimidine-2-one synthesized on the basis Xymedon preparation were firstly investigated on rats under the carbon tetrachloride action. It was shown the differences of biochemical parameters from the reference value and severity of structural-morphological liver violations decreased in comparison with control group under the influence of the compound injected before exposure carbon tetrachloride. Hepatoprotective properties of the investigated compound were more pronounced in comparison with Xymedon.

Keywords: hepatoprotectors, pyrimidine derivatives, toxic liver damage, xymedon

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Authors: Min-Hwa Lim, Mi-Jeong Park, Ho-Young Jung

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Imidazolium-brominated polyphenylene oxide (Im-bPPO) is based on the functionalization of bromomethylated poly(2,6-dimethyl-1,4-phenylene oxide) (BPPO) using 1-Methylimdazole. For the purpose of long cycle life of vanadium redox battery (VRB), the chemical stability of Im-bPPO, sPPO (sulfonated 2,6-dimethyl-1,4-phenylene oxide) and Fumatech membranes were evaluated firstly in the 0.1M vanadium (V) solution dissolved in 3M sulfuric acid (H2SO4) for 72h, and UV analyses of the degradation products proved that ether bond in PPO backbone was vulnerable to be attacked by vanadium (V) ion. It was found that the membranes had slightly weight loss after soaking in 2 ml distilled water included in STS pressure vessel for 1 day at 200◦C. ATR-FT-IR data indicated before and after the degradation of the membranes. Further evaluation on the degradation mechanism of the menbranes were carried out in Fenton’s reagent solution for 72 h at 50 ◦C and analyses of the membranes before and after degradation confirmed the weight loss of the membranes. The Fumatech membranes exhibited better performance than AEM and CEM, but Nafion 212 still suffers chemical degradation.

Keywords: vanadium redox flow battery, ion exchange membrane, permeability, degradation, chemical stability

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Authors: Okpaneje Onyinye Theresa, Ugwu Laeticia Udodiri, Okereke Ngozi Agatha, Okoli Nonso Livinus

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This work is on the synthesis and study of the optical characterization of polyaniline/nickel sulphide nanocomposite. Polyaniline (PANI) and nickel sulphide (NiS) nanoparticles were synthesized by oxidative chemical polymerization and sol-gel method. The polyaniline nickel sulphide nanocomposites with various concentrations of NiS were synthesized by in-situ polymerization of aniline monomer. In each case, the nickel sulphide nanoparticles were uniformly dispersed in the aniline hydrochloride before the initiation of oxidative chemical polymerization using ammonium persulphate. The samples formed were subjected to optical characterization using an ultraviolet (UV)-visible light (VIS) spectrophotometer (model: 756S UV – VIS). Optical analysis of the synthesized nanoparticles and nanocomposites showed absorption of radiation within VIS regions. The Tauc model was used to obtain the optical band gap. Energy band gap values of PANI and NiS were found to be 2.50 eV and 1.95 eV, respectively. PANI/NiSnanocomposites has an energy band gap that decreased from 2.25 eV to 1.90 eV as the amount of NiS increased (from 0.5g to 2.0g). These optical results showed that these nanocomposites are potential materials to be considered in solar cells and optoelectronics devices. The structural analysis confirmed the formation of polyaniline and hexagonal nickel sulphide with an average crystallite size of 25.521 nm, while average crystallite sizes of PANI/NiSnanocomposites ranged from 19.458 nm to 25.108 nm. Average particle sizes obtained from the SEM images ranged from 23.24 nm to 51.88 nm. Compositional results confirmed the presence of desired elements that made up the nanoparticles and nanocomposites.

Keywords: polyaniline, nickel sulphide, polyaniline-nickel sulphide nanocomposite, optical characterization, structural analysis, morphological properties, compositional properties

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Authors: Hassiba Bougueria, Nesrine Benarous, Souheyla Chetioui

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Azo dyes are one of the most widely used compounds in organic chemistry, primarily due to their relatively simple preparation methods. They have therefore been widely used, in particular as colorants for textiles, printing inks, cosmetics, and food additives. In addition to their use as dyes, azo compounds have attracted much attention from chemists as their potential applications are important in coordination chemistry, metal-organic frameworks (MOF) structures, COF (covalent-organic frameworks), and catalysis. Moreover, they have found many applications in different fields, such as nonlinear optics, optical storage, photoluminescence, and magnetism. The compound bis{(E)-1-[(2,4,6-tribromophenyl)diazenyl]naphthalen-2-olato}copper(II) dimethyl sulfoxide monosolvate, the CuII atom is tetracoordinate with a square-planar geometry, surrounded by two bidentate (E)-1-[(2,4,6-tribromophenyl)diazenyl]naphthalene-2-olate ligands via two N atoms and two O atoms. The O-Cu-O angles and N-Cu-N are of the order of 177.90(16)° and 177.8(2)°, respectively. The distances Cu-O and Cu- N are 1.892(4) Å and 1.976(4) Å, respectively. The cohesion of the crystal is ensured by hydrogen bonds of the C—H…O type and by π=π staking interactions [centroid–centroid distance = 3.679(4)Å]. The DMSO solvent molecule is disordered at two positions with occupancy rates of 0.70 and 0.30.

Keywords: azo dyes, DRX, structural characterization, biological activity

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Authors: Xiangjun Li, Huaiyuan Tian, Wujie Zhang, Dianhua Liu

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Polyoxymethylene dimethyl ethers (PODE_n) as clean diesel additive can improve the combustion efficiency and quality of diesel fuel and alleviate the problem of atmospheric pollution. Considering synthetic routes, PODE production from methanol and formaldehyde is regarded as the most economical and promising synthetic route. However, methanol used for synthesizing PODE can produce water, which causes the loss of active center of catalyst and hydrolysis of PODE_n in the production process. Macroporous strong acidic cation exchange resin catalyst was prepared, which has comparative advantages over other common solid acid catalysts in terms of stability and catalytic efficiency for synthesizing PODE. Catalytic reactions were carried out under 353 K, 1 MPa and 3mL·g_cat^-1·h^-1 in a fixed bed reactor. Methanol conversion and PODE_3-6 selectivity reached 49.91% and 23.43%, respectively. Catalyst lifetime evaluation showed that resin catalyst retained its catalytic activity for 20 days without significant changes and catalytic activity of completely deactivated resin catalyst can basically return to previous level by simple acid regeneration. The acid exchange capacities of original and deactivated catalyst were 2.5191 and 0.0979 mmol·g^-1, respectively, while regenerated catalyst reached 2.0430 mmol·g^-1, indicating that the main reason for resin catalyst deactivation is that Brønsted acid sites of original resin catalyst were temporarily replaced by non-hydrogen ion cations. A separation process consisting of extraction and distillation for PODE_3-6 product was designed for separation of water and unreacted formaldehyde from reactive mixture and purification of PODE_3-6, respectively. The concentration of PODE_3-6 in final product can reach up to 97%. These results indicate that the scale-up production of PODE_3-6 from methanol and formaldehyde solution is feasible.

Keywords: inactivation, polyoxymethylene dimethyl ethers, separation process, sulfonic cation exchange resin

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Authors: Kanika Kalra, Harmeet Kaur, Dinesh Goyal

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Total phenolics were extracted from waste orange peels by solvent extraction and alkali hydrolysis method. The most efficient solvents for extracting phenolic compounds from waste biomass were methanol (60%) > dimethyl sulfoxide > ethanol (60%) > distilled water. The extraction yields were significantly impacted by solvents (ethanol, methanol, and dimethyl sulfoxide) due to varying polarity and concentrations. Extraction of phenolics using 60% methanol yielded the highest phenolics (in terms of gallic acid equivalent (GAE) per gram of biomass) in orange peels. Alkali hydrolyzed extract from orange peels contained 7.58±0.33 mg GAE g⁻¹. By using the solvent extraction technique, it was observed that 60% methanol is comparatively the best-suited solvent for extracting polyphenolic compounds and gave the maximum yield of 4.68 ± 0.47 mg GAE g⁻¹ in orange peel extracts. DPPH radical scavenging activity and reducing the power of orange peel extract were checked, where 60% methanolic extract showed the highest antioxidant activity, 85.50±0.009% for DPPH, and dimethyl sulfoxide (DMSO) extract gave the highest yield of 1.75±0.01% for reducing power ability of the orange peels extract. Characterization of the polyphenolic compounds was done by using Fourier transformation infrared (FTIR) spectroscopy. Solvent and alkali hydrolysed extracts were evaluated for antibacterial activity using the agar well diffusion method against Gram-positive Bacillus subtilis MTCC441 and Gram-negative Escherichia coli MTCC729. Methanolic extract at 300µl concentration showed an inhibition zone of around 16.33±0.47 mm against Bacillus subtilis, whereas, for Escherichia coli, it was comparatively less. Broth-based turbidimetric assay revealed the antibacterial effect of different volumes of orange peel extracts against both organisms.

Keywords: orange peels, total phenolic content, antioxidant, antibacterial

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Authors: Athanasios A. Tountas, Geoffrey A. Ozin, Mohini M. Sain

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Renewable hydrogen (H₂) carriers such as methanol (MeOH), dimethyl ether (DME), oxymethylene dimethyl ethers (OMEs), and conceivably ammonia (NH₃) can be reformed back into H₂ and are fundamental chemical conversions for the long-term viability of the H₂ economy due to their higher densities and ease of transportability compared to H₂. MeOH is an especially important carrier as it is a simple C1 chemical that can be produced from green solar-PV-generated H₂ and direct-air-captured CO₂ with a current commercially practical solar-to-fuel efficiency of 10% from renewable solar energy. MeOH steam reforming (MSR) in stationary systems next to H₂ fuel-cell filling stations can eliminate the need for onboard mobile reformers, and the former systems can be more robust in terms of attaining strict H₂ product specifications, and MeOH is a safe, lossless, and compact medium for long-term H₂ storage. Both thermal- and photo-catalysts are viable options for achieving the stable, long-term performance of stationary MSR systems.

Keywords: fuel-cell vehicle filling stations, methanol steam reforming, hydrogen transport and storage, stationary reformer, liquid hydrogen carriers

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Authors: Anthony P. Anies, Jose C. Muñoz

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A new shortcut method for the design of reactive-dividing wall columns (RDWC) is proposed in this work. The RDWC is decomposed into its thermodynamically equivalent configuration naming the Petlyuk column, which consists of a reactive prefractionator and an unreactive main fractionator. The modified FUGK(Fenske-Underwood-Gilliland-Kirkbride) shortcut distillation method, which incorporates the effect of reaction on the Underwood equations and the Gilliland correlation, is used to design the reactive prefractionator. On the other hand, the conventional FUGK shortcut method is used to design the unreactive main fractionator. The shortcut method is applied to the synthesis of dimethyl ether (DME) through the liquid phase dehydration of methanol, and the results were used as the starting design inputs for rigorous simulation in Aspen Plus V8.8. A mole purity of 99 DME in the distillate stream, 99% methanol in the side draw stream, and 99% water in the bottoms stream were obtained in the simulation, thereby making the proposed shortcut method applicable for the preliminary design of RDWC.

Keywords: aspen plus, dimethyl ether, petlyuk column, reactive-dividing wall column, shortcut method, FUGK

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Authors: Prathap S. Raghavendra, Mohamed S. Z. Shamshuddin, Thimmaraju N. Venkatesh

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The transesterification of dimethyl malonate (DMM) with phenol has been studied in vapour phase over cordierite honeycomb coated with solid acid catalysts such as ZrO2,Mo(VI)/ZrO2 and SO42-/ZrO2. The catalytic materials were prepared honeycomb coated and powder forms and characterized for their total surface acidity by NH3-TPD and crystalinity by powder XRD methods. Phenyl methyl malonate (PMM) and diphenyl malonate (DPM) were obtained as the reaction products. A good conversion of DMM (up to 82%) of MPM with 95% selectivity was observed when the reactions were carried out at a catalyst bed temperature of 200 °C and flow-rate of 10 mL/h in presence of Mo(VI)/ZrO2 as catalyst. But over SO42-/ZrO2 catalyst, the yield of DPM was found to be higher. The results have been interpreted based on the variation of acidic properties and powder XRD phases of zirconia on incorporation of Mo(VI) or SO42– ions. Transesterification reactions were also carried out over powder forms of the catalytic materials and the yield of the desired phenyl ester products were compared with that of the HC coated catalytic materials. The solid acids were found to be reusable when used for at least 5 reaction cycles.

Keywords: cordierite honeycomb, methyl phenyl malonate, vapour phase transesterification, zirconia

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