Search results for: Langmuir adsorption isotherm

Authors: John Kabuba

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The study investigated the implementation of the Neural Network (NN) techniques for prediction of the loading of Cu ions onto clinoptilolite. The experimental design using analysis of variance (ANOVA) was chosen for testing the adequacy of the Neural Network and for optimizing of the effective input parameters (pH, temperature and initial concentration). Feed forward, multi-layer perceptron (MLP) NN successfully tracked the non-linear behavior of the adsorption process versus the input parameters with mean squared error (MSE), correlation coefficient (R) and minimum squared error (MSRE) of 0.102, 0.998 and 0.004 respectively. The results showed that NN modeling techniques could effectively predict and simulate the highly complex system and non-linear process such as ion-exchange.

Keywords: clinoptilolite, loading, modeling, neural network

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Authors: Mingchuan Zhou, Haitao Zhang, Hongfang Ma, Weiyong Ying

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Alumina supported platinum and tin catalysts with different loadings of Pt and Sn were prepared and characterized by low temperature N₂ adsorption/desorption, H₂-temperature programed reduction and CO pulse chemisorption. Pt and Sn below 1% loading were suitable for acetic acid hydrogenation. The best performance over 0.75Pt1Sn/Al₂O₃ can reach 87.55% conversion of acetic acid and 47.39% selectivity of ethanol. The operating conditions of acetic acid hydrogenation over 1Pt1Sn/Al₂O₃ were investigated. High reaction temperature can enhance the conversion of acetic acid, but it decreased total selectivity of ethanol and acetyl acetate. High pressure and low weight hourly space velocity were beneficial to both conversion of acetic acid and selectivity to ethanol.

Keywords: acetic acid, hydrogenation, operating condition, PtSn

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Authors: Dhruvit S. Berawala, Jann R. Ursin, Obrad Slijepcevic

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Shale gas is one of the most rapidly growing forms of natural gas. Unconventional natural gas deposits are difficult to characterize overall, but in general are often lower in resource concentration and dispersed over large areas. Moreover, gas is densely packed into the matrix through adsorption which accounts for large volume of gas reserves. Gas production from tight shale deposits are made possible by extensive and deep well fracturing which contacts large fractions of the formation. The conventional reservoir modelling and production forecasting methods, which rely on fluid-flow processes dominated by viscous forces, have proved to be very pessimistic and inaccurate. This paper presents a new approach to forecast shale gas production by detailed modeling of gas desorption, diffusion and non-linear flow mechanisms in combination with statistical representation of these processes. The representation of the model involves a cube as a porous media where free gas is present and a sphere (SiC: Sphere in Cube model) inside it where gas is adsorbed on to the kerogen or organic matter. Further, the sphere is considered consisting of many layers of adsorbed gas in an onion-like structure. With pressure decline, the gas desorbs first from the outer most layer of sphere causing decrease in its molecular concentration. The new available surface area and change in concentration triggers the diffusion of gas from kerogen. The process continues until all the gas present internally diffuses out of the kerogen, gets adsorbs onto available surface area and then desorbs into the nanopores and micro-fractures in the cube. Each SiC idealizes a gas pathway and is characterized by sphere diameter and length of the cube. The diameter allows to model gas storage, diffusion and desorption; the cube length takes into account the pathway for flow in nanopores and micro-fractures. Many of these representative but general cells of the reservoir are put together and linked to a well or hydraulic fracture. The paper quantitatively describes these processes as well as clarifies the geological conditions under which a successful shale gas production could be expected. A numerical model has been derived which is then compiled on FORTRAN to develop a simulator for the production of shale gas by considering the spheres as a source term in each of the grid blocks. By applying SiC to field data, we demonstrate that the model provides an effective way to quickly access gas production rates from shale formations. We also examine the effect of model input properties on gas production.

Keywords: adsorption, diffusion, non-linear flow, shale gas production

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Authors: Mahendrasingh J. Pawar, M. D. Gaoner

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Ta-doped Nb2O5 (Ta content 0.5-2% mole fraction) nanoparticles in the range of 20-40 nm were synthesized by combustion technique. The crystalline phase, morphology and size of the nanoparticles were characterized by X-ray diffraction (XRD), transmission electron microscopy (TEM) and UV-vis spectroscopy. The specific surface area of the nanoparticles was measured by nitrogen adsorption (BET analysis). The undoped Nb2O5 nanoparticles were found to have the particles size in the range of 50−80 nm. The photocatalytic performance of the samples was characterized by degrading 20 mg/L toluene under UV−Vis irradiation. The results show that the Ta-doped Nb2O5 nanoparticles exhibit a significant increase in photocatalytic performance over the undoped Nb2O5 nanoparticles, and the Nb2O5 nanoparticles doped with 1.5% Ta and calcined at 450°C show the best photocatalytic performance.

Keywords: Nb2O5, Ta-doped Nb2O5, photodegradation of Toluene, combustion method

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Authors: R. Berrached, H. Ait Mahamed, A. Iddou

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Water pollution is nowadays a serious problem, due to the increasing scarcity of water and thus to the impact induced by such pollution on the human health. Various techniques are made use of to deal with water pollution. Among the most used ones, some can be enumerated: the bacterian bed, the activated mud, the Lagunage as biological processes and coagulation-floculation as a physic-chemical process. These processes are very expensive and an treatment efficiency which decreases along with the increase of the initial pollutants’ concentration. This is the reason why research has been reoriented towards the use of a process by adsorption as an alternative solution instead of the other traditional processes. In our study, we have tempted to exploit the characteristics of two metallic hydroxides Al and Fe to purify contaminated water by two industrial dyes SBL blue and SRL-150 orange. Results have shown the efficiency of the two materials on the blue SBL dye.

Keywords: Metallic Hydroxydes, industrial dyes, purification, lagunage

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Authors: Melby Chacko, Jagannath Nayak

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6061 Al-SiCp composite was solutionized at 350 °C for 30 minutes and water quenched. It was then underaged at 140 °C (T6 treatment). The aging behaviour of the composite was studied using Rockwell B hardness measurement. Corrosion behaviour of the underaged sample was studied in different concentrations of acetic acid and at different temperatures. Benzimidazole at different concentrations was used for the inhibition studies. Inhibition efficiency of benzimidazole was calculated for different experimental conditions. Thermodynamic parameters were found out which suggested benzimidazole is an efficient inhibitor and it adsorbed onto the surface of composite by mixed adsorption where chemisorption is predominant.

Keywords: 6061 Al-SiCp composite, T6 treatment, corrosion inhibition, chemisorption

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Authors: V. Sivasubramanian, M. Jerold

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The advancement of adsorption is the development of nano-biocomposite for the sorption dyes and heavy metal ions. In fact, Nanoscale zerovalent iron (NZVI) is cost-effective reducing agent and a most reliable biosorbent for the dye biosorption. In this study, nano zero valent iron Sargassum swartzii (nZVI-SS) biocomposite, a novel marine algal based biosorbent, was used for the removal of simulated crystal violet (CV) in batch mode of operation. The Box-Behnen design (BBD) experimental results revealed the biosoprtion was maximum at pH 7.5, biosorbent dosage 0.1 g/L and initial CV concentration of 100 mg/L. Therefore, the result implies that nZVI-SS biocomposite is a cheap and most promising biosorbent for the removal of CV from wastewater.

Keywords: algae, biosorption, zero-valent, dye, waste water

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Authors: A. G. Pershina, P. S. Postnikov, M. E. Trusova, D. O. Burlakova, A. E. Sazonov

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Invention of magnetic-fluorescent nanocomposites is a rapidly developing area of research. The magnetic-fluorescent nanocomposite attractiveness is connected with the ability of simultaneous management and control of such nanocomposites by two independent methods based on different physical principles. These nanocomposites are applied for the solution of various essential scientific and experimental biomedical problems. The aim of this research is development of principle approach to nanobiohybrid structures with magnetic and fluorescent properties design. The surface of carbon-coated iron nanoparticles (Fe@C) were covalently modified by 4-carboxy benzenediazonium tosylate. Recombinant fluorescent protein TagGFP2 (Eurogen) was obtained in E. coli (Rosetta DE3) by standard laboratory techniques. Immobilization of TagGFP2 on the nanoparticles surface was provided by the carbodiimide activation. The amount of COOH-groups on the nanoparticle surface was estimated by elemental analysis (Elementar Vario Macro) and TGA-analysis (SDT Q600, TA Instruments. Obtained nanocomposites were analyzed by FTIR spectroscopy (Nicolet Thermo 5700) and fluorescence microscopy (AxioImager M1, Carl Zeiss). Amount of the protein immobilized on the modified nanoparticle surface was determined by fluorimetry (Cary Eclipse) and spectrophotometry (Unico 2800) with the help of preliminary obtained calibration plots. In the FTIR spectra of modified nanoparticles the adsorption band of –COOH group around 1700 cm-1 and bands in the region of 450-850 cm-1 caused by bending vibrations of benzene ring were observed. The calculated quantity of active groups on the surface was equal to 0,1 mmol/g of material. The carbodiimide activation of COOH-groups on nanoparticles surface results to covalent immobilization of TagGFP2 fluorescent protein (0.2 nmol/mg). The success of immobilization was proved by FTIR spectroscopy. Protein characteristic adsorption bands in the region of 1500-1600 cm-1 (amide I) were presented in the FTIR spectrum of nanocomposite. The fluorescence microscopy analysis shows that Fe@C-TagGFP2 nanocomposite possesses fluorescence properties. This fact confirms that TagGFP2 protein retains its conformation due to immobilization on nanoparticles surface. Magnetic-fluorescent nanocomposite was obtained as a result of unique design solution implementation – the fluorescent protein molecules were fixed to the surface of superparamagnetic carbon-coated iron nanoparticles using original diazonium salts.

Keywords: carbon-coated iron nanoparticles, diazonium salts, fluorescent protein, immobilization

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Authors: Homayon Ahmad Panahi, Seyed Mehdi Seyed Nejad, Elham Moniri

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A novel bio-adsorbent is fabricated by attaching a cibacron blue to yeast cells. The modified bio-sorbent has been characterized by some techniques like Fourier transform infrared spectroscopy (FT-IR) and elemental analysis (CHN) and applied for the preconcentration and determination of samarium from aqueous water samples. The best pH value for adsorption of the brilliant crecyle blue by yeast cells- cibacron blue was 7. The sorption capacity of modified biosorbent was 18.5 mg. g⁻¹. A recovery of 95.3% was obtained for Sm(III) when eluted with 0.5 M nitric acid. The method was applied for Sm(III) preconcentration and determination in river water sample.

Keywords: samarium, solid phase extraction, yeast cells, water sample, removal

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Authors: Mohammadreza Akbari, Pooya Soleimani Besheli, Reza khalili, Sara Akbari, Davood Domiri Ganji

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In this symposium, our aims are accuracy, capabilities and power at solving of the complicate non-linear differential at the reaction chemical in the catalyst reactor (heterogeneous reaction). Our purpose is to enhance the ability of solving the mentioned nonlinear differential equations at chemical engineering and similar issues with a simple and innovative approach which entitled ‘’Akbari-Ganji's Method’’ or ‘’AGM’’. In this paper we solve many examples of nonlinear differential equations of chemical reactions and its investigate. The chemical reactor with the energy changing (non-isotherm) in two reactors of mixed and plug are separately studied and the nonlinear differential equations obtained from the reaction behavior in these systems are solved by a new method. Practically, the reactions with the energy changing (heat or cold) have an important effect on designing and function of the reactors. This means that possibility of reaching the optimal conditions of operation for the maximum conversion depending on nonlinear nature of the reaction velocity toward temperature, results in the complexity of the operation in the reactor. In this case, the differential equation set which governs the reactors can be obtained simultaneous solution of mass equilibrium and energy and temperature changing at concentration.

Keywords: new method (AGM), nonlinear differential equation, tubular and mixed reactors, catalyst bed

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Authors: O. I. Ojo, W. B. R. Graham, I. W. Pishiria

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The quality of groundwater used for irrigation in Kebbi State, northwestern Nigeria was evaluated. Open-well, tube-well and borehole water samples were collected from various locations in the State. The water samples analyzed had pH values below the normal range for irrigation water and very low to moderate salinity (electrical conductivity 0.05-0.82 dS.m-1). The adjusted sodium adsorption ratio values in all the samples were also very low (<0.2), indicating very low sodicity hazards. However, irrigation water of very low salinity (<0.2dS.m-1) and low SAR can lead to problems of infiltration into soils. The Ca: Mg ratio (<1) in most of the samples may lead to Ca deficiency in soils after long term use. The nitrate concentration in most of the samples was high ranging from 4.5 to >50mg/L.

Keywords: ground water quality, irrigation, characteristics, soil drainage, salinity, Fadama

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Authors: Jianwen Li, Hongfang Ma, Weixin Qian, Haitao Zhang, Weiyong Ying

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Methanol-to-propylene conversion was carried out in a continuous-flow fixed-bed reactor over nano-sized HZSM-5 zeolites. The HZSM-5 catalysts were synthesized with different Si/Al ratio and silicon sources, and treated with NaOH. The structural property, morphology, and acidity of catalysts were measured by XRD, N₂ adsorption, FE-SEM, TEM, and NH₃-TPD. The results indicate that the increment of Si/Al ratio decreased the acidity of catalysts and then improved propylene selectivity, while silicon sources had slight impact on the acidity but affected the product distribution. The desilication after alkali treatment could increase intracrystalline mesopores and enhance propylene selectivity.

Keywords: alkali treatment, HZSM-5, methanol-to-propylene, synthesis condition

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Authors: Anika Zafiah M. Rus, Nur Munirah Abdullah, M. F. L. Abdullah

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The fabrication and characterization of composite films of graphite- bioepoxy is described. Free-standing thin films of ~0.1 mm thick are prepared using a simple solution mixing with mass proportion of 7/3 (bioepoxy/graphite) and drop casting at room temperature. Fourier transform infra-red spectroscopy (FTIR) and Ultraviolet-visible (UV-vis) spectrophotometer are performed to evaluate the changes in chemical structure and adsorption spectra arising with the increasing of graphite weight loading (wt.%) into the biopolymer matrix. The morphologic study shows a homogeneously dispersed and strong particle bonding between the graphite and the bioepoxy, with conductivity of the film 103 S/m, confirming the efficiency of the processes.

Keywords: absorbance peak, biopolymer, graphite- bioepoxy composites, particle bonding

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Authors: Jianwen Li, Hongfang Ma, Haitao Zhang, Qiwen Sun, Weiyong Ying

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HZSM-5 zeolites modified by iron and phosphorus were applied in catalytic cracking of butene. N2 adsorption and NH3-TPD were employed to measure the structure and acidity of catalysts. The results indicate that increasing phosphorus loading decreased surface area, pore volume and strong acidity of catalysts. The introduction of phosphorus significantly decreased butene conversion and promoted propylene selectivity. The catalytic performance of catalyst was strongly dependent on the reaction conditions. Appropriate reaction conditions could suppress side reactions and enhance propylene selectivity.

Keywords: butene catalytic cracking, HZSM-5, modification, reaction conditions

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Authors: Seyyed Ershad Moradi, Javad Khodaveisi, Atefeh Nasrollahpour

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In this study, the highly ordered mesoporous carbon molecular sieve with high surface area and pore volume have been synthesized and modified by TiO₂ doping. The titanium oxide modified mesoporous carbon (Ti-OMC) was characterized by scanning electron microscope (SEM), BET surface area, DRS also XRD analysis (low and wide angle). Degradation experiments were conducted in batch mode with the variables such as amount of contact time, initial solution concentration, and solution pH. The optimal conditions for the degradation of methyl red (MR) were 100 mg/L dye concentration, pH of 7, and 0.12 mg/L of TiO₂ modified mesoporous carbon photocatalyst dosage.

Keywords: mesoporous carbon, photodegradation, surface modification, titanium oxide

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Authors: Dan Qu, Dezhi Sun, Benhang Li

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The removal of Nitenpyram from farmland runoff by an integrated eco-ditches and constructed wetland system was investigated in the case of different HRT. Experimental results show that the removal of COD, N and P was not influenced by the Nitenpyram. When the HRT was 2.5 d, 2 d, and 1 d, the Nitenpyram removal efficiency could reach 100%, 100% and 84%, respectively. The removal efficiency in the ecological ditches was about 38%-40% in the case of different HRT, while that in the constructed wetland was influenced by the HRT variation. The optimum HRT for Nitenpyram and pollutants removal was 2 d. The substrate zeolite with soil and hollow brick layer enabled higher Nitenpyram removal rates, probably due to the cooperative phenomenon of plant uptake and microbiological deterioration as well as the adsorption by the substrate.

Keywords: ecological ditch, vertical flow constructed wetland, hydraulic retention time, Nitenpyram

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Authors: Panupong Lohrattanarungrot, Falan Srisuriyachai

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Polymer flooding is a well-known technique used for controlling mobility ratio in heterogeneous reservoirs, leading to improvement of sweep efficiency as well as wellbore profile. However, low injectivity of viscous polymer solution attenuates oil recovery rate and consecutively adds extra operating cost. An attempt of this study is to improve injectivity of polymer solution while maintaining recovery factor, enhancing effectiveness of polymer flooding method. This study is performed by using reservoir simulation program to modify conventional single polymer slug into sequential polymer flooding, emphasizing on increasing of injectivity and also reduction of polymer amount. Selection of operating conditions for single slug polymer including pre-injected water, polymer concentration and polymer slug size is firstly performed for a layered-heterogeneous reservoir with Lorenz coefficient (Lk) of 0.32. A selected single slug polymer flooding scheme is modified into sequential polymer flooding with reduction of polymer concentration in two different modes: Constant polymer mass and reduction of polymer mass. Effects of Residual Resistance Factor (RRF) is also evaluated. From simulation results, it is observed that first polymer slug with the highest concentration has the main function to buffer between displacing phase and reservoir oil. Moreover, part of polymer from this slug is also sacrificed for adsorption. Reduction of polymer concentration in the following slug prevents bypassing due to unfavorable mobility ratio. At the same time, following slugs with lower viscosity can be injected easily through formation, improving injectivity of the whole process. A sequential polymer flooding with reduction of polymer mass shows great benefit by reducing total production time and amount of polymer consumed up to 10% without any downside effect. The only advantage of using constant polymer mass is slightly increment of recovery factor (up to 1.4%) while total production time is almost the same. Increasing of residual resistance factor of polymer solution yields a benefit on mobility control by reducing effective permeability to water. Nevertheless, higher adsorption results in low injectivity, extending total production time. Modifying single polymer slug into sequence of reduced polymer concentration yields major benefits on reducing production time as well as polymer mass. With certain design of polymer flooding scheme, recovery factor can even be further increased. This study shows that application of sequential polymer flooding can be certainly applied to reservoir with high value of heterogeneity since it requires nothing complex for real implementation but just a proper design of polymer slug size and concentration.

Keywords: polymer flooding, sequential, heterogeneous reservoir, residual resistance factor

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Authors: Vramori Mitra, Bornali Sarma, Arun K. Sarma

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Recurrence is a ubiquitous feature of any real dynamical system. The states in phase space trajectory of a system have an inherent tendency to return to the same state or its close state after certain time laps. Recurrence quantification analysis technique, based on this fundamental feature of a dynamical system, detects evaluation of state under variation of control parameter of the system. The paper presents the investigation of nonlinear dynamical behavior of plasma floating potential fluctuations obtained by using a Langmuir probe in different magnetic field under the variation of discharge voltages. The main measures of recurrence quantification analysis are considered as determinism, linemax and entropy. The increment of the DET and linemax variables asserts that the predictability and periodicity of the system is increasing. The variable linemax indicates that the chaoticity is being diminished with the slump of magnetic field while increase of magnetic field enhancing the chaotic behavior. Fractal property of the plasma time series estimated by DFA technique (Detrended fluctuation analysis) reflects that long-range correlation of plasma fluctuations is decreasing while fractal dimension is increasing with the enhancement of magnetic field which corroborates the RQA analysis.

Keywords: detrended fluctuation analysis, chaos, phase space, recurrence

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Authors: Buti Suryabrahmam, V. A. Raghunathan

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We study the effect of short chain alcohols on mechanical properties of saturated lipid bilayers in the fluid phase. The Bending rigidity of 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC) membrane was measured at 28 °C by employing Vesicle Fluctuation Analysis technique. The concentration and chain length (n) of alcohol in the buffer solution were varied from 0 to 1.5 M and from 2 to 8 respectively. We observed a non-linear reduction in the bending rigidity from ~17×10⁻²⁰ J to ~10×10⁻²⁰ J, for all chain lengths of alcohols used in our experiment. We observed approximately three orders of the concentration difference between ethanol and octanol, to show the similar reduction in the bending values. We attribute this phenomenon to thinning of the bilayer due to the adsorption of alcohols at the bilayer-water interface.

Keywords: alcohols, bending rigidity, DMPC, lipid bilayers

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Authors: M. Khorshed Alam, H. Takaba

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The catalytic properties of metal usually change by intermixturing with another metal in polymer electrolyte fuel cells. Pt-Ru alloy is one of the much-talked used alloy to enhance the CO oxidation. In this work, we have investigated the CO coverage on the Pt2Ru3 nanoparticle with different atomic conformation of Pt and Ru using a combination of material informatics with computational chemistry. Density functional theory (DFT) calculations used to describe the adsorption strength of CO and H with different conformation of Pt Ru ratio in the Pt2Ru3 slab surface. Then through the Monte Carlo (MC) simulations we examined the segregation behaviour of Pt as a function of surface atom ratio, subsurface atom ratio, particle size of the Pt2Ru3 nanoparticle. We have constructed a regression equation so as to reproduce the results of DFT only from the structural descriptors. Descriptors were selected for the regression equation; xa-b indicates the number of bonds between targeted atom a and neighboring atom b in the same layer (a,b = Pt or Ru). Terms of xa-H2 and xa-CO represent the number of atoms a binding H2 and CO molecules, respectively. xa-S is the number of atom a on the surface. xa-b- is the number of bonds between atom a and neighboring atom b located outside the layer. The surface segregation in the alloying nanoparticles is influenced by their component elements, composition, crystal lattice, shape, size, nature of the adsorbents and its pressure, temperature etc. Simulations were performed on different size (2.0 nm, 3.0 nm) of nanoparticle that were mixing of Pt and Ru atoms in different conformation considering of temperature range 333K. In addition to the Pt2Ru3 alloy we also considered pure Pt and Ru nanoparticle to make comparison of surface coverage by adsorbates (H2, CO). Hence, we assumed the pure and Pt-Ru alloy nanoparticles have an fcc crystal structures as well as a cubo-octahedron shape, which is bounded by (111) and (100) facets. Simulations were performed up to 50 million MC steps. From the results of MC, in the presence of gases (H2, CO), the surfaces are occupied by the gas molecules. In the equilibrium structure the coverage of H and CO as a function of the nature of surface atoms. In the initial structure, the Pt/Ru ratios on the surfaces for different cluster sizes were in range of 0.50 - 0.95. MC simulation was employed when the partial pressure of H2 (PH2) and CO (PCO) were 70 kPa and 100-500 ppm, respectively. The Pt/Ru ratios decrease as the increase in the CO concentration, without little exception only for small nanoparticle. The adsorption strength of CO on the Ru site is higher than the Pt site that would be one of the reason for decreasing the Pt/Ru ratio on the surface. Therefore, our study identifies that controlling the nanoparticle size, composition, conformation of alloying atoms, concentration and chemical potential of adsorbates have impact on the steadiness of nanoparticle alloys which ultimately and also overall catalytic performance during the operations.

Keywords: anode catalysts, fuel cells, material informatics, Monte Carlo

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Authors: Paramita Banerjee, K. R. S. Chandrakumar, G. P. Das

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Bulk MgH2 has drawn much attention for the purpose of hydrogen storage because of its high hydrogen storage capacity (~7.7 wt %) as well as low cost and abundant availability. However, its practical usage has been hindered because of its high hydrogen desorption enthalpy (~0.8 eV/H2 molecule), which results in an undesirable desorption temperature of 3000C at 1 bar H2 pressure. To surmount the limitations of bulk MgH2 for the purpose of hydrogen storage, a detailed first-principles density functional theory (DFT) based study on the structure and stability of neutral (Mgm) and positively charged (Mgm+) Mg nanoclusters of different sizes (m = 2, 4, 8 and 12), as well as their interaction with molecular hydrogen (H2), is reported here. It has been found that due to the absence of d-electrons within the Mg atoms, hydrogen remained in molecular form even after its interaction with neutral and charged Mg nanoclusters. Interestingly, the H2 molecules do not enter into the interstitial positions of the nanoclusters. Rather, they remain on the surface by ornamenting these nanoclusters and forming new structures with a gravimetric density higher than 15 wt %. Our observation is that the inclusion of Grimme’s DFT-D3 dispersion correction in this weakly interacting system has a significant effect on binding of the H2 molecules with these nanoclusters. The dispersion corrected interaction energy (IE) values (0.1-0.14 eV/H2 molecule) fall in the right energy window, that is ideal for hydrogen storage. These IE values are further verified by using high-level coupled-cluster calculations with non-iterative triples corrections i.e. CCSD(T), (which has been considered to be a highly accurate quantum chemical method) and thereby confirming the accuracy of our ‘dispersion correction’ incorporated DFT calculations. The significance of the polarization and dispersion energy in binding of the H2 molecules are confirmed by performing energy decomposition analysis (EDA). A total of 16, 24, 32 and 36 H2 molecules can be attached to the neutral and charged nanoclusters of size m = 2, 4, 8 and 12 respectively. Ab-initio molecular dynamics (AIMD) simulation shows that the outermost H2 molecules are desorbed at a rather low temperature viz. 150 K (-1230C) which is expected. However, complete dehydrogenation of these nanoclusters occur at around 1000C. Most importantly, the host nanoclusters remain stable up to ~500 K (2270C). All these results on the adsorption and desorption of molecular hydrogen with neutral and charged Mg nanocluster systems indicate towards the possibility of reducing the dehydrogenation temperature of bulk MgH2 by designing new Mg-based nano materials which will be able to adsorb molecular hydrogen via this weak Mg-H2 interaction, rather than the strong Mg-H bonding. Notwithstanding the fact that in practical applications, these interactions will be further complicated by the effect of substrates as well as interactions with other clusters, the present study has implications on our fundamental understanding to this problem.

Keywords: density functional theory, DFT, hydrogen storage, molecular dynamics, molecular hydrogen adsorption, nanoclusters, physisorption

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Authors: D. Tassalit, N. Chekir, O. Benhabiles, N. A. Laoufi, F. Bentahar

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In the setting of the waters purification, some molecules appear recalcitrant to the traditional treatments. The exploitation of the properties of some catalysts permits to amplify the oxidization performances with ultraviolet radiance and to remove this pollution by a non biological way. This study was conducted to investigate the effect of a photocatalysis oxidation system for organic pollutants treatment using a new reactor design and ZnO/TiO2 as a catalyst under UV light. Oxidative degradation of tylosin by hydroxyl radicals (OH°) was studied in aqueous medium using suspended forms of ZnO and TiO2. The results improve that the treatment was affected by many factors such as flow-rate of solution, initial pollutant concentration and catalyst concentration. The rate equation for the tylosin degradation followed first order kinetics and the rate-constants were determined. The reaction rate fitted well with Langmuir–Hinshelwood model and the removed ratio of tylosin was 97 % in less than 60 minutes. To determine the optimum catalyst loading, a series of experiments were carried out by varying the amount of catalyst from 0.05 to 0.5 g/L. The results demonstrate that the rate of photodegradation is optimum with catalyst loading of 0.1 g/L, reaction flow rate of 3.79 mL/s and solution natural pH. The rate was found to increase with the decrease in tylosin concentration from 30 to 5 mg/L. Therefore, this simple photoreactor design for the removal of organic pollutants has the potential to be used in wastewater treatment.

Keywords: advanced oxidation, photocatalysis, TiO2, ZnO, UV light, pharmaceuticals pollutants, Spiramycin, tylosin, wastewater treatment

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Authors: Jaromír Marek, Jakub Wiener, Yan Wang

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The main goal of this study was to find simple and industrially applicable production of ion exchangers based on nanofibrous polystyrene matrix and characterization of prepared material. Starting polystyrene nanofibers were sulfonated and crosslinked under appropriate conditions at the same time by sulfuric acid. Strongly acidic cation exchanger was obtained in such a way. The polymer matrix was made from polystyrene nanofibers prepared by Nanospider technology. Various types postpolymerization reactions and other methods of crosslinking were studied. Greatly different behavior between nano and microsize materials was observed. The final nanofibrous material was characterized and compared to common granular ion exchangers and available microfibrous ion exchangers. The sorption properties of nanofibrous ion exchangers were compared with the granular ion exchangers. For nanofibrous ion exchangers of comparable ion exchange capacity was observed considerably faster adsorption kinetics.

Keywords: electrospinning, ion exchangers, nanofibers, polystyrene

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

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

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

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Authors: Sabolč Pap, Srđana Kolaković, Jelena Radonić, Ivana Mihajlović, Dragan Adamović, Mirjana Vojinović Miloradov, Maja Turk Sekulić

Abstract:

Activated carbon is one of the most used and tested adsorbents in the removal of industrial organic compounds, heavy metals, pharmaceuticals and dyes. Different types of lignocellulosic materials were used as potential precursors in the production of low cost activated carbon. There are, two different processes for the preparation and production of activated carbon: physical and chemical. Chemical activation includes impregnating the lignocellulosic raw materials with chemical agents (H3PO4, HNO3, H2SO4 and NaOH). After impregnation, the materials are carbonized and washed to eliminate the residues. The chemical activation, which was used in this study, has two important advantages when compared to the physical activation. The first advantage is the lower temperature at which the process is conducted, and the second is that the yield (mass efficiency of activation) of the chemical activation tends to be greater. Preparation of activated carbon included the following steps: apricot stones were crushed in a mill and washed with distilled water. Later, the fruit stones were impregnated with a solution of 50% H3PO4. After impregnation, the solution was filtered to remove the residual acid. Subsequently impregnated samples were air dried at room temperature. The samples were placed in a furnace and heated (10 °C/min) to the final carbonization temperature of 500 °C for 2 h without the use of nitrogen. After cooling, the adsorbent was washed with distilled water to achieve acid free conditions and its pH was monitored until the filtrate pH value exceeded 4. Chemical characterizations of the prepared activated carbon were analyzed by FTIR spectroscopy. FTIR spectra were recorded with a (Thermo Nicolet Nexus 670 FTIR) spectrometer, from 400 to 4000 cm-1 wavenumbers, identifying the functional groups on the surface of the activated carbon. The FTIR spectra of adsorbent showed a broad band at 3405.91 cm-1 due to O–H stretching vibration and a peak at 489.00 cm-1 due to O–H bending vibration. Peaks between the range of 3700 and 3200 cm−1 represent the overlapping peaks of stretching vibrations of O–H and N–H groups. The distinct absorption peaks at 2919.86 cm−1 and 2848.24 cm−1 could be assigned to -CH stretching vibrations of –CH2 and –CH3 functional groups. The adsorption peak at 1566.38 cm−1 could be characterized by primary and secondary amide bands. The sharp bond within 1164.76 – 987.86 cm−1 is attributed to the C–O groups, which confirms the lignin structure of the activated carbon. The present study has shown that the activated carbons prepared from apricot stone have a functional group on their surface, which can positively affect the adsorption characteristics with this material.

Keywords: activated carbon, FTIR, H3PO4, lignocellulosic raw materials

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Authors: Duygu Çimen, Nilay Bereli, Adil Denizli

Abstract:

In this study is to synthesis magnetic nanoparticles for purify protein C. For this aim, N-Methacryloyl-(L)-histidine methyl ester (MAH) containing 2-hydroxyethyl methacrylate (HEMA) based magnetic nanoparticles were synthesized by using micro-emulsion polymerization technique for templating protein C via metal chelation. The obtained nanoparticles were characterized with Fourier transform infrared spectroscopy (FTIR), transmission electron microscopy (TEM), zeta-size analysis and electron spin resonance (ESR) spectroscopy. After that, they were used for protein C purification from aqueous solution to evaluate/optimize the adsorption condition. Hereby, the effecting factors such as concentration, pH, ionic strength, temperature, and reusability were evaluated. As the last step, protein C was determined with sodium dodecyl sulfate-polyacrylamide gel electrophoresis.

Keywords: immobilized metal affinity chromatography (IMAC), magnetic nanoparticle, protein C, hydroxyethyl methacrylate (HEMA)

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Authors: Asmaa Selim, Peter Mizsey

Abstract:

Bio-ethanol is considered of higher potential as a green renewable energy source owing to its environmental benefits and its high efficiency. In the present study, silver nanoparticles were in-situ generated in a poly (vinyl alcohol) in order to improve its potentials for pervaporation of ethanol-water mixture using solution-casting. Effect of silver content on the pervaporation separation index and the enrichment factor of the membrane at 15 percentage mass water at 40ᵒC was reported. Pervaporation data for nanocomposite membranes showed around 100% increase in the water permeance values while the intrinsic selectivity decreased. The water permeances of origin crosslinked PVA membrane, and the 2.5% silver loaded PVA membrane are 26.65 and 70.45 (g/m².kPa.h) respectively. The values of total flux and water flux are closed to each other, indicating that membranes could be effectively used to break the azeotropic point of ethanol-water. Effect of temperature on the pervaporation performance, permeation parameter and diffusion coefficient of both water and ethanol was discussed. The negative heat of sorption ∆Hs values calculated on the basis of the estimated Arrhenius activation energy values indicating that the sorption process was controlled by Langmuir’s mode. The overall results showed that the membrane containing 0.5 mass percentage of Ag salt exhibited excellent PV performance.

Keywords: bio-ethanol, diffusion coefficient, nanocomposite, pervaporation, poly (vinyl alcohol), silver nanoparticles

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Authors: Viney Dixit, Rohit R. Shahi, Ashish Bhatnagar, P. Jain, T. P. Yadav, O. N. Srivastava

Abstract:

Carbons are being widely investigated as hydrogen storage material owing to their light weight, fast hydrogen absorption kinetics and low cost. However, these materials suffer from low hydrogen storage capacity at room temperature. The aim of the present study is to synthesize carbon based material which shows moderate hydrogen storage at room temperature. For this purpose, hydrogenation characteristics of natural precursor coconut kernel is studied in this work. The hydrogen storage measurement reveals that the as-synthesized materials have good hydrogen adsorption and desorption capacity with fast kinetics. The synthesized material absorbs 8 wt.% of hydrogen at liquid nitrogen temperature and 2.3 wt.% at room temperature. This could be due to the presence of certain elements (KCl, Mg, Ca) which are confirmed by TEM.

Keywords: coconut kernel, carbonization, hydrogenation, KCl, Mg, Ca

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Authors: Hamid El Qarnia

Abstract:

This study investigates the impact of the eccentricity of the central tube on the thermal and fluid characteristics of a triplex tube used in latent heat energy storage technologies. Two triplex tube orientations are considered in the proposed study: vertical and horizontal. The energy storage material, which is a phase change material (PCM), is placed in the space between the inside and outside tubes. During the thermal energy storage period, a heat transfer fluid (HTF) flows inside the two tubes, transmitting the heat to the PCM through two heat exchange surfaces instead of one heat exchange surface as it is the case for double tube heat storage systems. A CFD model is developed and validated against experimental data available in the literature. The mesh independency study is carried out to select the appropriate mesh. In addition, different time steps are examined to determine a time step ensuring accuracy of the numerical results and reduction in the computational time. The numerical model is then used to conduct numerical investigations of the thermal behavior and thermal performance of the storage unit. The effects of eccentricity of the central tube and HTF mass flow rate on thermal characteristics and performance indicators are examined for two flow arrangements: co-current and counter current flows. The results are given in terms of isotherm plots, streamlines, melting time and thermal energy storage efficiency.

Keywords: energy storage, heat transfer, melting, solidification

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Authors: Muhammad Hassan, Kemal Celebi

Abstract:

Developing a highly efficient electrochromic energy storage device with sufficient color fluctuation and significant electrochemical performance is highly desirable for practical energy-saving applications. Here, to achieve a highly stable material with a large electrochemical storage capacity, a W₁₈O₄₉ NW/Ti₃C₂Tₓ composite has been fabricated and deposited on a pre-assembled Ag and W₁₈O₄₉ NW conductive network by Langmuir-Blodgett technique. The resulting hybrid electrode composed of 15 layers of W₁₈O₄₉ NW/Ti₃C₂Tₓ exhibits an areal capacitance of 125 mF/cm², with a fast and reversible switching response. An optical modulation of 98.2% can be maintained at a current density of 5 mAcm⁻². Using this electrode, we fabricated a bifunctional symmetric electrochromic supercapacitor device having an energy density of 10.26 μWh/cm² and a power density of 0.605 mW/cm², with high capacity retention and full columbic efficiency over 4000 charge-discharge cycles. Meanwhile, the device displays remarkable electrochromic characteristics, including fast switching time (5 s for coloring and 7 s for bleaching) and a significant coloration efficiency of 116 cm²/C with good optical modulation stability. In addition, the device exhibits remarkable mechanical flexibility and fast switching while being stable over 100 bending cycles, which is promising for real-world applications.

Keywords: MXene, nanowires, supercapacitor, ion diffusion, electrochromic, coloration efficiency

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