Search results for: Catalytic residues

Authors: Iris Vural Gursel, Andrea Ramirez

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Effective utilization of lignin is an important mean for developing economically profitable biorefineries. Current literature suggests that large amounts of lignin will become available in second generation biorefineries. New conversion technologies will, therefore, be needed to carry lignin transformation well beyond combustion to produce energy, but towards high-value products such as chemicals and transportation fuels. In recent years, significant progress on catalysis has been made to improve transformation of lignin, and new catalytic processes are emerging. In this work, a techno-economic assessment of two of these novel conversion routes and comparison with more established lignin pyrolysis route were made. The aim is to provide insights into the potential performance and potential hotspots in order to guide the experimental research and ease the commercialization by early identifying cost drivers, strengths, and challenges. The lignin conversion routes selected for detailed assessment were: (non-catalytic) lignin pyrolysis as the benchmark, direct hydrodeoxygenation (HDO) of lignin and hydrothermal lignin depolymerisation. Products generated were mixed oxygenated aromatic monomers (MOAMON), light organics, heavy organics, and char. For the technical assessment, a basis design followed by process modelling in Aspen was done using experimental yields. A design capacity of 200 kt/year lignin feed was chosen that is equivalent to a 1 Mt/y scale lignocellulosic biorefinery. The downstream equipment was modelled to achieve the separation of the product streams defined. For determining external utility requirement, heat integration was considered and when possible gasses were combusted to cover heating demand. The models made were used in generating necessary data on material and energy flows. Next, an economic assessment was carried out by estimating operating and capital costs. Return on investment (ROI) and payback period (PBP) were used as indicators. The results of the process modelling indicate that series of separation steps are required. The downstream processing was found especially demanding in the hydrothermal upgrading process due to the presence of significant amount of unconverted lignin (34%) and water. Also, external utility requirements were found to be high. Due to the complex separations, hydrothermal upgrading process showed the highest capital cost (50 M€ more than benchmark). Whereas operating costs were found the highest for the direct HDO process (20 M€/year more than benchmark) due to the use of hydrogen. Because of high yields to valuable heavy organics (32%) and MOAMON (24%), direct HDO process showed the highest ROI (12%) and the shortest PBP (5 years). This process is found feasible with a positive net present value. However, it is very sensitive to the prices used in the calculation. The assessments at this stage are associated with large uncertainties. Nevertheless, they are useful for comparing alternatives and identifying whether a certain process should be given further consideration. Among the three processes investigated here, the direct HDO process was seen to be the most promising.

Keywords: biorefinery, economic assessment, lignin conversion, process design

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Authors: Patrizia Frontera, Anastasia Macario, Sebastiano Candamano, Fortunato Crea, Pierluigi Antonucci

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The increasing of the world energy demand makes today biomass an attractive energy source, based on the minimizing of CO2 emission and on the global warming reduction purposes. Recently, COP-21, the international meeting on global climate change, defined the roadmap for sustainable worldwide development, based on low-carbon containing fuel. Hydrogen is an energy vector able to substitute the conventional fuels from petroleum. Ethanol for hydrogen production represents a valid alternative to the fossil sources due to its low toxicity, low production costs, high biodegradability, high H2 content and renewability. Ethanol conversion to generate hydrogen by a combination of partial oxidation and steam reforming reactions is generally called auto-thermal reforming (ATR). The ATR process is advantageous due to the low energy requirements and to the reduced carbonaceous deposits formation. Catalyst plays a pivotal role in the ATR process, especially towards the process selectivity and the carbonaceous deposits formation. Bimetallic or trimetallic catalysts, as well as catalysts with doped-promoters supports, may exhibit high activity, selectivity and deactivation resistance with respect to the corresponding monometallic ones. In this work, NiMoCo/GDC, NiMoCu/GDC and NiMoRe/GDC (where GDC is Gadolinia Doped Ceria support and the metal composition is 60:30:10 for all catalyst) have been prepared by impregnation method. The support, Gadolinia 0.2 Doped Ceria 0.8, was impregnated by metal precursors solubilized in aqueous ethanol solution (50%) at room temperature for 6 hours. After this, the catalysts were dried at 100°C for 8 hours and, subsequently, calcined at 600°C in order to have the metal oxides. Finally, active catalysts were obtained by reduction procedure (H2 atmosphere at 500°C for 6 hours). All sample were characterized by different analytical techniques (XRD, SEM-EDX, XPS, CHNS, H2-TPR and Raman Spectorscopy). Catalytic experiments (auto-thermal reforming of ethanol) were carried out in the temperature range 500-800°C under atmospheric pressure, using a continuous fixed-bed microreactor. Effluent gases from the reactor were analyzed by two Varian CP4900 chromarographs with a TCD detector. The analytical investigation focused on the preventing of the coke deposition, the metals sintering effect and the sulfur poisoning. Hydrogen productivity, ethanol conversion and products distribution were measured and analyzed. At 600°C, all tri-metallic catalysts show the best performance: H2 + CO reaching almost the 77 vol.% in the final gases. While NiMoCo/GDC catalyst shows the best selectivity to hydrogen whit respect to the other tri-metallic catalysts (41 vol.% at 600°C). On the other hand, NiMoCu/GDC and NiMoRe/GDC demonstrated high sulfur poisoning resistance (up to 200 cc/min) with respect to the NiMoCo/GDC catalyst. The correlation among catalytic results and surface properties of the catalysts will be discussed.

Keywords: catalysts, ceria, ethanol, gadolinia, hydrogen, Nickel

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Authors: Marco Correa, Flavio Araujo, Paulo Scalize, Antonio Albuquerque

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The increasing reduction of the volumes of surface water sources which supply most municipalities, as well as the continued rise of demand for treated water, combined with the disposal of effluents from washing of decanters and filters of the water treatment plants, generates a continuous search for correct environmentally solutions to these problems. The effluents generated by the water treatment industry need to be suitably processed for return to the environment or re-use. This article shows an alternative for the dehydration of sludge from the water treatment plants (WTP) and eventual disposal of sludge drained. Using the simple design methodology, we present a case study for a drainage in tanks geotextile, full-scale, which involve five sludge drainage tanks from WTP of the Rio Verde City. Aiming to the reutilization the water drained from the sludge and enabling its reuse both at the beginning of the treatment process at the WTP and in less noble services as for watering the gardens of the local town hall. The sludge will be used to production of building materials.

Keywords: re-use, residue, sustainable, water treatment plants, sludge

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Authors: Abas Mohsenzadeh, Mina Arya, Kim Bolton

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Catalytic combustion of hydrocarbons is an important technology developed to produce energy with minimum pollutant formation. The catalyst plays a key role in this process which operates at lower temperatures compared to conventional flame combustion. The energetics of the direct combustion of hydrocarbons (CH → C + H) on a series of metal surfaces including Ag, Au, Al, Cu, Rh, Pt, Pd, Ni, Fe and Co were investigated using density functional theory (DFT). Brønsted-Evans-Polanyi (BEP) and transition state scaling (TSS) correlations were proposed based on DFT calculations on the Ag, Au, Al, Cu, Rh, Pt and Pd surfaces. These correlations were then used to estimate the energetics on Fe, Ni and Co surfaces. Results showed that the estimated reaction and activation energies by BEP and TSS correlations on Fe, Ni and Co surfaces are in an excellent agreement with those obtained by DFT calculations. Therefore these correlations can be efficiently used to predict energetics of similar reactions on these surfaces without doing computationally costly transition state calculations. It was found that the activation barrier for CH dissociation follows the order Ag ˃ Au ˃ Al ˃ Cu ˃ Pt ˃ Pd ˃ Ni > Co > Rh > Fe. Also, BEP (with R2 value of 0.96) and TSS correlations (with R2 value of 0.99) support the results.

Keywords: BEP, DFT, hydrocarbon combustion, metal surfaces, TSS

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Authors: Brenda Cecilia Ledesma, Andrea Beltramone

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This work deals with the bio-waste valorization approach for catalyst development, the use of products derived from biomass as raw material and the obtaining of biofuels. In this research, activated carbons were synthesized from the orange peel using different synthesis conditions. With the activated carbons obtained with the best structure and texture, PtIr bimetallic catalysts were prepared. Carbon activation was carried out through a chemical process with phosphoric acid as an activating agent, varying the acid concentration, the ratio substrate/activating agent and time of contact between them. The best support was obtained using a carbonization time of 1 h, the temperature of carbonization of 470oC, the phosphoric acid concentration of 50 wt.% and a BET area of 1429 m2/g. Subsequently, the metallic nanoparticles were deposited in the activated carbon to use the solid as a catalytic material for the hydrogenation of HMF to 2,5-DMF. The catalyst presented an excellent performance for biofuels generation.

Keywords: orange peel, bio-waste valorization, platinum, iridium, 5-hydroxymethylfurfural

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Authors: Ghodsieh Isapour Toutizad, Aiyong Wang, Joonsoo Han, Derek Creaser, Louise Olsson, Magnus Skoglundh, Hanna HaRelind

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Nitrous oxide (N2O), which is generally formed as a byproduct of industrial chemical processes and fossil fuel combustion, has attracted considerable attention due to its destructive role in global warming and ozone layer depletion. From various developed technologies used for lean NOx reduction, the selective catalytic reduction (SCR) of NOx with ammonia is presently the most applied method. Therefore, the development of catalysts for efficient lean NOx reduction without forming N2O in the process, or only forming it to a very small extent from the exhaust gases is of crucial significance. One type of catalysts that nowadays are used for this aim are zeolite-based catalysts. It is owing to their remarkable catalytic performance under practical reaction conditions such as high thermal stability and high N2 selectivity. Among all zeolites, copper ion-exchanged zeolites, with CHA, MFI, and BEA framework structure (like SSZ-13, ZSM-5 and Beta, respectively), represent higher hydrothermal stability, high activity and N2 selectivity. This work aims at investigating the effect of the zeolite framework structure on the formation of N2O during NH3-SCR reaction conditions over three Cu-based zeolites ranging from small-pore to large-pore framework structure. In the zeolite framework, Cu exists in two cationic forms, that can catalyze the SCR reaction by activating NO to form NO+ and/or surface nitrate species. The nitrate species can thereafter react with NH3 to form another intermediate, ammonium nitrate, which seems to be one source for N2O formation at low temperatures. The results from in situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) indicate that during the NO oxidation step, mainly NO+ and nitrate species are formed on the surface of the catalysts. The intensity of the absorption peak attributed to NO+ species is higher for the Cu-CHA sample compared to the other two samples, indicating a higher stability of this species in small cages. Furthermore, upon the addition of NH3, through the standard SCR reaction conditions, absorption peaks assigned to N-H stretching and bending vibrations are building up. At the same time, negative peaks are evolving in the O-H stretching region, indicating blocking/replacement of surface OH-groups by NH3 and NH4+. By removing NH3 and adding NO2 to the inlet gas composition, the peaks in the N-H stretching and bending vibration regions show a decreasing trend in intensity, with the decrease being more pronounced for increasing pore size. It can probably be owing to the higher accumulation of ammonia species in the small-pore size zeolite compared to the other two samples. Furthermore, it is worth noting that the ammonia surface species are strongly bonded to the CHA zeolite structure, which makes it more difficult to react with NO2. To conclude, the framework structure of the zeolite seems to play an important role in the formation and reactivity of surface species relevant for the SCR process. Here we intend to discuss the connection between the zeolite structure, the surface species, and the formation of N2O during ammonia-SCR.

Keywords: fast SCR, nitrous oxide, NOx, standard SCR, zeolites

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Authors: Leila Samiee, Amir Yadegari, Saeedeh Tasharrofi

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In the work presented here, nitrogen-doped graphene materials were synthesized and used as metal-free electrocatalysts for oxygen reduction reaction (ORR) under alkaline conditions. Paraphenylenediamine was used as N precursor. The N-doped graphene was synthesized under hydrothermal treatment at 200°C. All the materials have been characterized by X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), Transmission electron microscopy (TEM) and X-ray photo-electron spectroscopy (XPS). Moreover, for electrochemical evaluation of samples, Rotating Disk electrode (RDE) and Cyclic Voltammetry techniques (CV) were employed. The resulting material exhibits an outstanding catalytic activity for the oxygen reduction reaction (ORR) as well as excellent resistance towards methanol crossover effects, indicating their promising potential as ORR electrocatalysts for alkaline fuel cells.

Keywords: alkaline fuel cell, graphene, metal-free catalyst, paraphenylen diamine

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Authors: Franky Michael Hamonangan Siagian, Affan Maulana, Himawan Tri Bayu Murti Petrus, Widi Astuti

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In this study, the feasibility of the direct electrowinning method was used to produce zero-valent iron from red mud. The bauxite residue sample came from the Tayan mine, Indonesia, which contains high hematite (Fe₂O₃). Before electrolysis, the samples were characterized by various analytical techniques (ICP-AES, SEM, XRD) to determine their chemical composition and mineralogy. The direct electrowinning method of red mud suspended in NaOH was introduced at low temperatures ranging from 30 - 110 °C. Variations of current density, red mud: NaOH ratio and temperature were carried out to determine the optimum operation of the direct electrowinning process. Cathode deposits and residues in electrochemical cells were analyzed using XRD, XRF, and SEM to determine the chemical composition and current recovery. The low-temperature electrolysis current efficiency on Redmud can reach 20% recovery at a current density of 920,945 A/m². The moderate performance of the process was investigated with red mud, which was attributed to the troublesome adsorption of red mud particles on the cathode, making the reduction far less efficient than that with hematite.

Keywords: red mud, electrochemical reduction, Iron production, hematite

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Authors: Swarnalata Sahoo, Smita Mohanty, S. K. Nayak

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Environmentally friendly Polyurethane(PU) synthesis from Castor oil(CO) has been studied extensively. Probably due to high proportion of fatty hydroxy acids and unsaturated bond, CO showed better performance than other oil, can be easily utilized as commercial applications. In this work, cured PU polymers having different –NCO/OH ratio with and without catalyst were synthesized by using partially biobased Isocyanate with castor oil (CO). Curing time has been studied by observing at the time of reaction, which can be confirmed by AT-FTIR. DSC has been studied to monitor the reaction between CO & Isocyanates using non Isothermal process. Curing kinetics have also been studied to investigate the catalytic effect of the NCO / OH ratio of Polyurethane. Adhesion properties were evaluated from Lapshear test. Tg of the PU polymer was evaluated by DSC which can be compared by DMA. Surface Properties were studied by contact angle measurement. Improvement of the interfacial adhesion between the nonpolar surface of Aluminum substrate and the polar adhesive has been studied by modifying surface.

Keywords: polyurethane, partially bio-based isocyanate, castor oil, catalyst

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Authors: Fatemeh Safdari, Amirnaser Shamkhali, Gholamabbas Parsafar

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Carbon nanostructures are of great importance in academic research and industry, which can be mentioned to chemical sensors, catalytic processes, pharmaceutical and environmental issues. Common point in all of these applications is the occurrence of adsorption of molecules on these structures. Important carbon nanostructures in this case are mainly nanotubes and graphene. To modify pure graphene, recently, many experimental and theoretical studies have carried out to investigate of metal adsorption on graphene. In this work, the adsorption of CO molecules on pure graphene and on metal adatom on graphene surface has been simulated based on density functional theory (DFT). All calculations were performed by PBE functional and Troullier-Martins pseudopotentials. Density of states (DOS) for graphene-CO, graphen and CO around the Fermi energy has been moved and very small mixing occured which implies the physisorption of CO on the bare graphen surface. While, the results have showed that CO adsorption on transition-metal adatom on graphene surface is chemisorption.

Keywords: adsorption, density functional theory, graphene, metal adatom

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Authors: Zaid Almahmoud, Rana Mahmoud

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To mitigate the environmental impacts of throwing away plastic waste, there has been a recent interest in manufacturing and producing biodegradable plastics. Here, we study a new class of biodegradable plastics which are mixed with external natural additives, including catalytic additives that lead to a successful degradation of the resulting material. To recommend the best alternative among multiple materials, we propose a multi-objective AI model that evaluates the material against multiple objectives given the material properties. As a proof of concept, the AI model was implemented in an expert system and evaluated using multiple materials. Our findings showed that Polyethylene Terephalate is potentially the best biodegradable plastic substitute based on its material properties. Therefore, it is recommended that governments shift the attention to the use of Polyethylene Terephalate in the manufacturing of bottles to gain a great environmental and sustainable benefits.

Keywords: plastic bottles, expert systems, multi-objective model, biodegradable substitutes

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Authors: Frea Van Steenweghen, Lander Hollevoet, Johan A. Martens

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Compared to other hydrogen (H₂) carriers, ammonia (NH₃) is one of the most promising carriers as it contains 17.6 wt% hydrogen. It is easily liquefied at ≈ 9–10 bar pressure at ambient temperature. More importantly, NH₃ is a carbon-free hydrogen carrier with no CO₂ emission at final decomposition. Ammonia has a well-defined regulatory framework and a good track record regarding safety concerns. Furthermore, the industry already has an existing transport infrastructure consisting of pipelines, tank trucks and shipping technology, as ammonia has been manufactured and distributed around the world for over a century. While NH₃ synthesis and transportation technological solutions are at hand, a missing link in the hydrogen delivery scheme from ammonia is an energy-lean and efficient technology for cracking ammonia into H₂ and N₂. The most explored option for ammonia decomposition is thermo-catalytic cracking which is, by itself, the most energy-efficient approach compared to other technologies, such as plasma and electrolysis, as it is the most energy-lean and robust option. The decomposition reaction is favoured only at high temperatures (> 300°C) and low pressures (1 bar) as the thermocatalytic ammonia cracking process is faced with thermodynamic limitations. At 350°C, the thermodynamic equilibrium at 1 bar pressure limits the conversion to 99%. Gaining additional conversion up to e.g. 99.9% necessitates heating to ca. 530°C. However, reaching thermodynamic equilibrium is infeasible as a sufficient driving force is needed, requiring even higher temperatures. Limiting the conversion below the equilibrium composition is a more economical option. Thermocatalytic ammonia cracking is documented in scientific literature. Among the investigated metal catalysts (Ru, Co, Ni, Fe, …), ruthenium is known to be most active for ammonia decomposition with an onset of cracking activity around 350°C. For establishing > 99% conversion reaction, temperatures close to 600°C are required. Such high temperatures are likely to reduce the round-trip efficiency but also the catalyst lifetime because of the sintering of the supported metal phase. In this research, the first focus was on catalyst bed design, avoiding diffusion limitation. Experiments in our packed bed tubular reactor set-up showed that extragranular diffusion limitations occur at low concentrations of NH₃ when reaching high conversion, a phenomenon often overlooked in experimental work. A second focus was thermocatalyst development for ammonia cracking, avoiding the use of noble metals. To this aim, candidate metals and mixtures were deposited on a range of supports. Sintering resistance at high temperatures and the basicity of the support were found to be crucial catalyst properties. The catalytic activity was promoted by adding alkaline and alkaline earth metals. A third focus was studying the optimum process configuration by process simulations. A trade-off between conversion and favorable operational conditions (i.e. low pressure and high temperature) may lead to different process configurations, each with its own pros and cons. For example, high-pressure cracking would eliminate the need for post-compression but is detrimental for the thermodynamic equilibrium, leading to an optimum in cracking pressure in terms of energy cost.

Keywords: ammonia cracking, catalyst research, kinetics, process simulation, thermodynamic equilibrium

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Authors: N. Alhazmi

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Knowing the thermodynamics properties of hydrocarbons is vital when it comes to analyzing the related chemical reaction outcomes and understanding the reaction process, especially in terms of petrochemical industrial applications, combustions, and catalytic reactions. However, measuring the thermodynamics properties experimentally is time-consuming and costly. In this paper, Gaussian process regression (GPR) has been used to directly predict the main thermodynamic properties - standard enthalpy of formation, standard entropy, and heat capacity -for more than 360 cyclic and non-cyclic alkanes, alkenes, and alkynes. A simple workflow has been proposed that can be applied to directly predict the main properties of any hydrocarbon by knowing its descriptors and chemical structure and can be generalized to predict the main properties of any material. The model was evaluated by calculating the statistical error R², which was more than 0.9794 for all the predicted properties.

Keywords: thermodynamic, Gaussian process regression, hydrocarbons, regression, supervised learning, entropy, enthalpy, heat capacity

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Authors: Marita Pigłowska, Beata Kurc, Maciej Galiński

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The application of carbon materials in the branches of the electrochemical industry shows an increasing tendency each year due to the many interesting properties they possess. These are, among others, a well-developed specific surface, porosity, high sorption capacity, good adsorption properties, low bulk density, electrical conductivity and chemical resistance. All these properties allow for their effective use, among others in supercapacitors, which can store electric charges of the order of 100 F due to carbon electrodes constituting the capacitor plates. Coals (including expanded graphite, carbon black, graphite carbon fibers, activated carbon) are commonly used in electrochemical methods of removing oil derivatives from water after tanker disasters, e.g. phenols and their derivatives by their electrochemical anodic oxidation. Phenol can occupy practically the entire surface of carbon material and leave the water clean of hydrophobic impurities. Regeneration of such electrodes is also not complicated, it is carried out by electrochemical methods consisting in unblocking the pores and reducing resistances, and thus their reactivation for subsequent adsorption processes. Graphite is commonly used as an anode material in lithium-ion cells, while due to the limited capacity it offers (372 mAh g-1), new solutions are sought that meet both capacitive, efficiency and economic criteria. Increasingly, biodegradable materials, green materials, biomass, waste (including agricultural waste) are used in order to reuse them and reduce greenhouse effects and, above all, to meet the biodegradability criterion necessary for the production of lithium-ion cells as chemical power sources. The most common of these materials are cellulose, starch, wheat, rice, and corn waste, e.g. from agricultural, paper and pharmaceutical production. Such products are subjected to appropriate treatments depending on the desired application (including chemical, thermal, electrochemical). Starch is a biodegradable polysaccharide that consists of polymeric units such as amylose and amylopectin that build an ordered (linear) and amorphous (branched) structure of the polymer. Carbon is also used as a catalyst. Elemental carbon has become available in many nano-structured forms representing the hybridization combinations found in the primary carbon allotropes, and the materials can be enriched with a large number of surface functional groups. There are many examples of catalytic applications of coal in the literature, but the development of this field has been hampered by the lack of a conceptual approach combining structure and function and a lack of understanding of material synthesis. In the context of catalytic applications, the integrity of carbon environmental management properties and parameters such as metal conductivity range and bond sequence management should be characterized. Such data, along with surface and textured information, can form the basis for the provision of network support services.

Keywords: carbon materials, catalysis, BET, capacitors, lithium ion cell

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Authors: Sasan Talebnezhad, Saeed Pormahdian, Naghi Assali

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Homogeneous α-diimine nickel (II) catalyst complexes, with and without amino para-aryl position functionality, were synthesized. These complexes were immobilized on carboxyl, hydroxyl, and acyl chloride functionalized multi-walled carbon nanotubes to form five novel heterogeneous α-diiminonickel catalysts. Immobilization was performed by covalent or electrostatic bonding via methylaluminoxane (MAO) linker or amide linkage. Both the nature of α-diimine ligands and the kind of interaction between anchored catalyst complexes and multi-walled carbon nanotube surface influenced the catalytic performance, microstructure, and morphology of obtained polyethylenes. The catalyst prepared by amide bonding showed lowest relative weight loss in thermogravimetry analysis and highest activities up to 5863 gr PE mmol-1Ni.hr-1. This catalyst produced polyethylene with dense botryoidal morphology.

Keywords: α-diimine nickel (II) complexes, immobilization, multi-walled carbon nanotubes, ethylene polymerization

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Authors: Sasan Talebnezhad, Saeed Pourmahdian, Naghi Assali

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Homogeneous α-diimine nickel (II) catalyst complexes, with and without amino para-aryl position functionality, were synthesized. These complexes were immobilized on carboxyl, hydroxyl and acyl chloride functionalized multi-walled carbon nanotubes to form five novel heterogeneous α diiminonickel catalysts. Immobilization was performed by covalent or electrostatic bonding via methylaluminoxane (MAO) linker or amide linkage. Both the nature of α-diimine ligands and the kind of interaction between anchored catalyst complexes and multi-walled carbon nanotube surface influenced the catalytic performance, microstructure, and morphology of obtained polyethylenes. The catalyst prepared by amide bonding showed lowest relative weight loss in thermogravimetry analysis and highest activities up to 5863 gr PE mmol-1Ni.hr-1. This catalyst produced polyethylene with dense botryoidal morphology.

Keywords: α-diimine nickel (II) complexes, immobilization, multi-walled carbon nanotubes, ethylene polymerization

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Authors: Suman Bala, Sunil Kamboj, Vipin Saini

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Quantitative Structure Activity Relationship (QSAR) analysis has been developed to relate antifungal activity of novel substituted 1,3,4-oxadiazole against Candida albicans and Aspergillus niger using computer assisted multiple regression analysis. The study has shown the better relationship between antifungal activities with respect to various descriptors established by multiple regression analysis. The analysis has shown statistically significant correlation with R² values 0.932 and 0.782 against Candida albicans and Aspergillus niger respectively. These derivatives were further subjected to molecular docking studies to investigate the interactions between the target compounds and amino acid residues present in the active site of glucosamine-6-phosphate synthase. All the synthesized compounds have better docking score as compared to standard fluconazole. Our results could be used for the further design as well as development of optimal and potential antifungal agents.

Keywords: 1, 3, 4-oxadiazole, QSAR, multiple linear regression, docking, glucosamine-6-phosphate synthase

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Authors: Franky Michael Hamonangan Siagian, Affan Maulana, Himawan Tri Bayu Murti Petrus, Panut Mulyono, Widi Astuti

Abstract:

In this study, the feasibility of the direct electrowinning method was used to produce zero-valent iron from red mud. The bauxite residue sample came from the Tayan mine, Indonesia, which contains high hematite (Fe₂O₃). Before electrolysis, the samples were characterized by various analytical techniques (ICP-AES, SEM, XRD) to determine their chemical composition and mineralogy. The direct electrowinning method of red mud suspended in NaOH was introduced at low temperatures ranging from 30 - 110 °C. Variations of current density, red mud: NaOH ratio and temperature were carried out to determine the optimum operation of the direct electrowinning process. Cathode deposits and residues in electrochemical cells were analyzed using XRD, XRF, and SEM to determine the chemical composition and current recovery. The low-temperature electrolysis current efficiency on Redmud can reach 20% recovery at a current density of 920,945 A/m². The moderate performance of the process was investigated with red mud, which was attributed to the troublesome adsorption of red mud particles on the cathode, making the reduction far less efficient than that with hematite.

Keywords: alumina, red mud, electrochemical reduction, iron production

Procedia PDF Downloads 58

Authors: Chiau Yuan Lim, Hayyiratul Fatimah Mohd Zaid, Fai Kait Chong

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Deep Eutectic Solvent (DES) is used in various applications due to its simplicity in synthesis procedure, biodegradable, inexpensive and easily available chemical ingredients. Graphene Oxide is a popular catalyst that being used in various processes due to its stacking carbon sheets in layer which theoretically rapid up the catalytic processes. In this study, choline chloride based DESs were synthesized and ChCl-PEG(1:4) was found to be the most effective DES in performing desulfurization, which it is able to remove up to 47.4% of the sulfur content in the model oil in just 10 minutes, and up to 95% of sulfur content after repeat the process for six times. ChCl-PEG(1:4) able to perform up to 32.7% desulfurization on real diesel after 6 multiple stages. Thus, future research works should focus on removing the impurities on real diesel before utilising DESs in petroleum field.

Keywords: choline chloride, deep eutectic solvent, fuel desulfurization, graphene oxide

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Authors: Oscar Corredor, Alexander Guzman, Adan Leon

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Density is a bulk physical property that indicates the quality of a petroleum fraction. It is also a useful property to estimate various physicochemical properties of fraction and petroleum fluids; however, the determination of density of extra heavy residual (EHR) fractions by standard methodologies, (ASTM D70) shows limitations for samples with higher densities than 1.0879 g/cm3. For this reason, a dilution methodology was developed in order to determinate density for those particular fractions, 87 (EHR) fractions were obtained as products of the fractionation of Colombian typical Vacuum Distillation Residual Fractions using molecular distillation (MD) and extraction with Solvent N-hexane in Supercritical Conditions (SFEF) pilot plants. The proposed methodology showed reliable results that can be demonstrated with the standard deviation of repeatability and reproducibility values of 0.0031 and 0.0061 g/ml respectively. In the same way, it was possible to determine densities in fractions EHR up to 1.1647g/cm3 and °API values obtained were ten times less than the water reference value.

Keywords: API, density, vacuum residual, molecular distillation, supercritical fluid extraction

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Authors: Anna Kolanowska, Anna Kuziel, Sławomir Boncel

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Carbon nanotubes (CNTs) represent a combination of lightness and nanoscopic size with high tensile strength, excellent thermal and electrical conductivity. By now, CNTs have been used as a support in heterogeneous catalysis (CuCl anchored to pre-functionalized CNTs) in the Ullmann-type coupling with aryl halides toward formation of C-N and C-O bonds. The results indicated that the stability of the catalyst was much improved and the elaborated catalytic system was efficient and recyclable. However, CNTs have not been considered as the substrate itself in the Ullmann-type reactions. But if successful, this functionalization would open new areas of CNT chemistry leading to enhanced in-solvent/matrix nanotube individualization. The copper-catalyzed Ullmann-type reaction is an attractive method for the formation of carbon-heteroatom and carbon-carbon bonds in organic synthesis. This condensation reaction is usually conducted at temperature as high as 200 oC, often in the presence of stoichiometric amounts of copper reagent and with activated aryl halides. However, a small amount of organic additive (e.g. diamines, amino acids, diols, 1,10-phenanthroline) can be applied in order to increase the solubility and stability of copper catalyst, and at the same time to allow performing the reaction under mild conditions. The copper (pre-)catalyst is prepared by in situ mixing of copper salt and the appropriate chelator. Our research is focused on the application of Ullmann-type reaction for the covalent functionalization of CNTs. Firstly, CNTs were chlorinated by using iodine trichloride (ICl3) in carbon tetrachloride (CCl4). This method involves formation of several chemical species (ICl, Cl2 and I2Cl6), but the most reactive is the dimer. The fact (that the dimer is the main individual in CCl4) is the reason for high reactivity and possibly high functionalization levels of CNTs. This method, indeed, yielded a notable amount of chlorine onto the MWCNT surface. The next step was the reaction of CNT-Cl with three substrates: aniline, iodobenzene and phenol for the formation C-N, C-C and C-O bonds, respectively, in the presence of 1,10-phenanthroline and cesium carbonate (Cs2CO3) as a base. As the CNT substrates, two multi-wall CNT (MWCNT) types were used: commercially available Nanocyl NC7000™ (9.6 nm diameter, 1.5 µm length, 90% purity) and thicker MWCNTs (in-house) synthesized in our laboratory using catalytic chemical vapour deposition (c-CVD). In-house CNTs had diameter ranging between 60-70 nm and length up to 300 µm. Since classical Ullmann reaction was found as suffering from poor yields, we have investigated the effect of various solvents (toluene, acetonitrile, dimethyl sulfoxide and N,N-dimethylformamide) on the coupling of substrates. Owing to the fact that the aryl halides show the reactivity order of I>Br>Cl>F, we have also investigated the effect of iodine presence on CNT surface on reaction yield. In this case, in first step we have used iodine monochloride instead of iodine trichloride. Finally, we have used the optimized reaction conditions with p-bromophenol and 1,2,4-trihydroxybenzene for the control of CNT dispersion.

Keywords: carbon nanotubes, coupling reaction, functionalization, Ullmann reaction

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Authors: M. S. Khurram, S. A. Memon, S. Khan

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Bed voidage behavior among different flow regimes for Geldart A, B, and D particles (fluid catalytic cracking catalyst (FCC), particle A and glass beads) of diameter range 57-872 μm, apparent density 1470-3092 kg/m³, and bulk density range 890-1773 kg/m³ were investigated in a gas-solid circulating fluidized bed of 0.1 m-i.d. and 2.56 m-height of plexi-glass. Effects of variables (gas velocity, particle properties, and static bed height) were analyzed on bed voidage. The axial voidage profile showed a typical trend along the riser: a dense bed at the lower part followed by a transition in the splash zone and a lean phase in the freeboard. Bed expansion and dense bed voidage increased with an increase of gas velocity as usual. From experimental results, a generalized model relationship based on inverse fluidization number for dense bed voidage from bubbling to fast fluidization regimes was presented.

Keywords: axial voidage, circulating fluidized bed, splash zone, static bed

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Authors: Ahmed I. Osman, Jehad K. Abu-Dahrieh, David W. Rooney, Jillian Thompson

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The effect of loading of copper on the catalytic performance of different alumina support during the dehydration of methanol to dimethyl ether (DME) was performed in a fixed bed reactor. There are two levels of loading; low loading (1, 2, 4 and 6% Cu wt/wt) and high loading (10 and 15% Cu wt/wt) on both AC350 (alumina catalyst calcined at 350) and AC550 (alumina catalyst calcined at 550), to study the effect of loading and the effect of the support during methanol dehydration to DME (MTD). The catalysts were characterized by TGA, XRD, BET, TPD-NH3, TEM and DRIFT-Pyridine. Under reaction conditions where the temperature ranged from 180-300˚C with a WHSV= 12.1 h-1 it was found that all the catalysts calcined at 550˚C showed higher activity than those calcined at 350˚C. In this study, the optimum catalyst was 6% Cu/AC550. This catalyst showed a high degree of stability, had one half activity of the pure catalyst (AC550) and double the activity of the optimum catalyst calcined at 350˚C (6% Cu/AC350). So, we recommended 6% Cu/AC550 for the production of DME from methanol.

Keywords: bio-fuel, nano composite catalyst, DME, Cu-Al2O3

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Authors: Sharmin Sultana, Nicolas Nuns, Pardis Simon, Jean-Marc Giraudon, Jean-Francois Lamonior, Nathalie D. Geyter, Rino Morent

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Environmental issues, especially air pollution, have become a huge concern of environmental legislation as a consequence of growing awareness in our global world. In this regard, control of volatile organic compounds (VOCs) emission has become an important issue due to their potential toxicity, carcinogenicity, and mutagenicity. The research of innovative technologies for VOC abatement is stimulated to accommodate the new stringent standards in terms of VOC emission. One emerging strategy is the coupling of 2 existing complementary technologies, namely here non-thermal plasma (NTP) and heterogeneous catalysis, to get a more efficient process for VOC removal in air. The objective of this current work is to investigate the abatement of trichloroethylene (TCE-highly toxic chlorinated VOC) from moist air (RH=15%) as a function of time by combined use of multi-pin-to-plate negative DC corona/glow discharge with Fe-doped cryptomelanes catalyst downstream i.e. post plasma-catalysis (PPC) process. For catalyst alone case, experiments reveal that, initially, Fe doped cryptomelane (regardless the mode of Fe incorporation by co-precipitation (Fe-K-OMS-2)/ impregnation (Fe/K-OMS-2)) exhibits excellent activity to decompose TCE compared to cryptomelane (K-OMS-2) itself. A maximum obtained value of TCE abatement after 6 min is as follows: Fe-KOMS-2 (73.3%) > Fe/KOMS-2 (48.5) > KOMS-2 (22.6%). However, with prolonged operation time, whatever the catalyst under concern, the abatement of TCE decreases. After 111 min time of exposure, the catalysts can be ranked as follows: Fe/KOMS-2 (11%) < K-OMS-2 (12.3%) < Fe-KOMS-2 (14.5%). Clearly, this phenomenon indicates catalyst deactivation either by chlorination or by blocking the active sites. Remarkably, in PPC configuration (energy density = 60 J/L, catalyst temperature = 150°C), experiments reveal an enhanced performance towards TCE removal regardless the type of catalyst. After 6 min time on stream, the TCE removal efficiency amount as follows: K-OMS-2 (60%) < Fe/K-OMS-2 (79%) < Fe-K-OMS-2 (99.3%). The enhanced performances over Fe-K-OMS-2 catalyst are attributed to its high surface oxygen mobility and structural defects leading to high O₃ decomposition efficiency to give active species able to oxidize the plasma processed hazardous\by-products and the possibly remaining VOC into CO₂. Moreover, both undoped and doped catalysts remain strongly capable to abate TCE with time on stream. The TCE removal efficiencies of the PPC processes with Fe/KOMS-2 and KOMS-2 catalysts are not affected by time on stream indicating an excellent catalyst stability. When using the Fe-K-OMS-2 as catalyst, TCE abatement slightly reduces with time on stream. However, it is noteworthy to stress that still a constant abatement of 83% is observed during at least 30 minutes. These results prove that the combination of NTP with catalysts not only increases the catalytic activity but also allows to avoid, to some extent, the poisoning of catalytic sites resulting in an enhanced catalyst stability. In order to better understand the different surface processes occurring in the course of the total TCE oxidation in PPC experiments, a detailed X-ray Photoelectron Spectroscopy (XPS) and Time of Flight-Secondary Ion Mass Spectrometry (ToF-SIMS) study on the fresh and used catalysts is in progress.

Keywords: Fe doped cryptomelane, non-thermal plasma, plasma-catalysis, stability, trichloroethylene

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Authors: Jayanthi Sivaraman

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Claudins are the important components of the tight junctions that play a key role in paracellular permeability. Among various members of Claudin family, Claudin 4 (CLDN4) is found to be overexpressed in ovarian, pancreatic carcinomas and other epithelial malignancies. Therefore, in this study, an attempt has been made to identify potent inhibitors for CLDN4 from the ZINC database using virtual screening, molecular docking and molecular dynamics simulations. A well refined molecular model of CLDN4 was built using Prime of Schrodinger v10.2(Template- PDB ID: 4P79). Approximately, 6 million compounds from ZINC database are subjected to high-throughput virtual screening (HTVS) against the active site of CLDN4. Molecular docking using GLIDE predicted ARG31, ASN142, ASP146 and ARG158 as critically important residues. Furthermore, three compounds from ZINC database (ZINC96331839, ZINC36533519 and ZINC75819394) showed highly promising ADME properties and binding affinity with stable conformation. The therapeutic efficiency of these lead compounds is evaluated and confirmed by in-vitro and in-vivo studies which leads to the development of novel anti-cancer drugs.

Keywords: ADME property, inhibitors, molecular docking, virtual screening

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Authors: Zohreh Derikvand

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Nanoreactors Zr-MCM-41were prepared via the reaction of ZrOCl2, Fumed silica, sodium hydroxide and cethyltrimethyl ammonium bromide under hydrothermal condition. The prepared nanoreactors were characterized by FT-IR spectroscopy, X-ray diffraction (XRD), Scanning electron micrographs (SEM) and nitrogen adsorption-desorption. The XRD pattern of Zr-MCM-41 exhibits a high-intensity (100) and two low-intensity reflections (110 and 200) which are characteristic of hexagonal structure, exhibiting the long-range order and good textural uniformity of mesoporous structure. Based on the green chemistry approach, we report an efficient and environmentally benign protocol to study the catalytic activity of Zr-MCM-41 in the Biginelli type reactions initially. Nanoreactors Zr-MCM-41 were used as highly recoverable and reusable catalyst for synthesis of 3,4-dihydropyrimidin-2(1H)-one, octahydroquinazolinone, benzimidazolo-quinazolineone and 4,6-diarylpyrimidin-2(1H)-one. The methodology offers several advantages such as short reaction time, high yields and simple operation. The catalyst was active up to three cycles.

Keywords: Zr-MCM-41 nanoreactors, Biginelli like reactions, 3, 4-dihydropyrimidin-2(1H)-ones, ctahydroquinazolinones

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Authors: Said Lamghari, Abdelkader Outzourhit, Hassan Hamdi, Mohamed Krarouch, Fatima Ait Nouh, Mickael Benhaim, Mehdi Khaldoun

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Traditional Hammams are big consumers of water and wood-energy. Any approach to reduce this consumption will contribute to the preservation of these two resources that are more and more stressed in Morocco. In the InnoTherm/InnoBiomass 2014 project HYBRIDBATH, funded by the Research Institute for Solar Energy and New Energy (IRESEN), we will use a hybrid system consisting of a micro-CSP system and a biomass boiler for water and space heating of a Hammam. This will overcome the problem of intermittency of solar energy, and will ensure continuous supply of hot water and heat. We propose to use local agricultural residues (olive pomace, shells of walnuts, almonds, Argan ...). Underfloor heating using either copper or PEX tubing will perform the space heating. This work focuses on the description of the system and the activities carried out so far: The installation of the system, the principle operation of the system and some preliminary test results.

Keywords: biomass boiler, hot water, hybrid systems, micro-CSP, parabolic sensor, solar energy, solar fraction, traditional hammam, underfloor heating

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Authors: Hui-Ling Huang, Tamara Vasylenko, Phasit Charoenkwan, Shih-Hsiang Chiu, Shinn-Ying Ho

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The knowledge of the human transporters is still limited due to technically demanding procedure of crystallization for the structural characterization of transporters by spectroscopic methods. It is desirable to develop bioinformatics tools for effective analysis of available sequences in order to identify human transmembrane transporter proteins (HMTPs). This study proposes a scoring card method (SCM) based method for predicting HMTPs. We estimated a set of propensity scores of dipeptides to be HMTPs using SCM from the training dataset (HTS732) consisting of 366 HMTPs and 366 non-HMTPs. SCM using the estimated propensity scores of 20 amino acids and 400 dipeptides -as HMTPs, has a training accuracy of 87.63% and a test accuracy of 66.46%. The five top-ranked dipeptides include LD, NV, LI, KY, and MN with scores 996, 992, 989, 987, and 985, respectively. Five amino acids with the highest propensity scores are Ile, Phe, Met, Gly, and Leu, that hydrophobic residues are mostly highly-scored. Furthermore, obtained propensity scores were used to analyze physicochemical properties of human transporters.

Keywords: dipeptide composition, physicochemical property, human transmembrane transporter proteins, human transmembrane transporters binding propensity, scoring card method

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Authors: Mohamed El Moctar Abeidi

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The indazole derivatives exhibit a wide spectrum of biological activities. They are known for their anti-tumor, antiplatelet, anti-viral, anti-microbial, anti-inflammatory, anti-leishmania and even anti-spermatogen. As part of our research on the synthesis of a number of heterocycles capable of exhibiting a biological and pharmacological property, due to our ongoing interest in the development of a simple and low-cost procedure for obtaining heterocyclic compounds that may have an interest for medicinal purposes. We present in this work the synthesis of 6-nitro-indazoles derivatives, using two different methods. the first method is the alkylation of Nitroindazole by two different alkylating agents under the conditions of solid/liquid phase transfer catalysis in N, N-dimethylformamide (DMF) in the presence of potassium carbonate (K₂CO₃) as a base, and tetra-n-butylammonium bromide (BTBA) as a catalyst. While the other method is the 1,3-dipolar cycloaddition, in this case, we have undertaken the preparation of bi-heterocyclic containing the 6-nitroindazole associate with group of isoxazoline, isoxazole or 1,2,3-Triazole under normal conditions and, under the catalytic conditions of the click chemistry we were also able to determine the structures without any ambiguity by the ¹H and ¹³C NMR.

Keywords: indazole, 6-nitroindazole, isoxazole, 1, 2, 3-Triazole

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Authors: Fatima Ammari, Meriem Chenouf

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Synthesis of gold nanoparticles (AuNPs) has attracted much attention since the pioneering discovery of the high catalytic activity of supported gold nanoparticles in the reaction of CO oxidation at low temperature. In this research field, we used montmorillonite pre-acidified under gentle conditions for AuNPs stabilization; using different loading percentage 1, 2 and 5%. The gold nanoparticles were obtained using chemical reduction method using NaBH4 as reductant agent. The obtained gold nanoparticles stabilized in acid-activated montmorillonite were used as catalysts for reduction of 4-nitrophenol to aminophenol with sodium borohydride at room temperature The UV-Vis results confirm directly the gold nanaoparticles formation. The XRD N2 adsorption and MET results showed the formation of gold nanoparticles in the pores of preacidified montmorillonite with an average size of 5.7nm. The reduction reaction of 4-nitrophenol into 4-aminophenol with NaBH4 catalyzed by Au°-montmorillonite catalyst exhibits remarkably a high activity; the reaction was completed within 4.5min.

Keywords: gold, acid-activated montmorillonite, nanoparticles, 4-nitrophenol

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