Search results for: single metal atom catalysts

Authors: Kanchan Mondal, Adam Sims, Madhav Soti, Jitendra Gautam, David Carron

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Fischer-Tropsch (FT) synthesis is a complex series of heterogeneous reactions between CO and H2 molecules (present in the syngas) on the surface of an active catalyst (Co, Fe, Ru, Ni, etc.) to produce gaseous, liquid, and waxy hydrocarbons. This product is composed of paraffins, olefins, and oxygenated compounds. The key challenge in applying the Fischer-Tropsch process to produce transportation fuels is to make the capital and production costs economically feasible relative to the comparative cost of existing petroleum resources. To meet this challenge, it is imperative to enhance the CO conversion while maximizing carbon selectivity towards the desired liquid hydrocarbon ranges (i.e. reduction in CH4 and CO2 selectivities) at high throughputs. At the same time, it is equally essential to increase the catalyst robustness and longevity without sacrificing catalyst activity. This paper focuses on process development to achieve the above. The paper describes the influence of operating parameters on Fischer Tropsch synthesis (FTS) from coal derived syngas in supercritical carbon dioxide (ScCO2). In addition, the unreacted gas and solvent recycle was incorporated and the effect of unreacted feed recycle was evaluated. It was expected that with the recycle, the feed rate can be increased. The increase in conversion and liquid selectivity accompanied by the production of narrower carbon number distribution in the product suggest that higher flow rates can and should be used when incorporating exit gas recycle. It was observed that this process was capable of enhancing the hydrocarbon selectivity (nearly 98 % CO conversion), reducing improving the carbon efficiency from 17 % to 51 % in a once through process and further converting 16 % CO2 to liquid with integrated recycle of the product gas stream and increasing the life of the catalyst. Catalyst robustness enhancement has been attributed to the absorption of heat of reaction by the compressed CO2 which reduced the formation of hotspots and the dissolution of waxes by the CO2 solvent which reduced the blinding of active sites. In addition, the recycling the product gas stream reduced the reactor footprint to one-fourth of the once through size and product fractionation utilizing the solvent effects of supercritical CO2 were realized. In addition to the negative CO2 selectivities, methane production was also inhibited and was limited to less than 1.5%. The effect of the process conditions on the life of the catalysts will also be presented. Fe based catalysts are known to have a high proclivity for producing CO2 during FTS. The data of the product spectrum and selectivity on Co and Fe-Co based catalysts as well as those obtained from commercial sources will also be presented. The measurable decision criteria were the increase in CO conversion at H2:CO ratio of 1:1 (as commonly found in coal gasification product stream) in supercritical phase as compared to gas phase reaction, decrease in CO2 and CH4 selectivity, overall liquid product distribution, and finally an increase in the life of the catalysts.

Keywords: carbon efficiency, Fischer Tropsch synthesis, low GHG, pressure tunable fractionation

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Authors: Jarina Joshi, Sujeeta Maharjan

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This study was used to assess the potential of MFCs in removing heavy metals from the urban Bagmati River while (2) simultaneously producing electricity. Upon physicochemical and biological analysis of the collected water samples from three different locations during summer and winter, it was found that the Chemical Oxygen Demand (COD) and Total Suspended Solid (TSS) values exceeded the Ministry of Environment’s (MOE 2010) guidelines, and the river was contaminated with lead (Pb). The meta-genomic analysis, revealed the presence of four electrogenic bacterial genera: Pseudomonas, Rhodobacter, Rhodoferax, and Shewanella. Upon attainment of optimal configuration - COD 3500mg/L, a Graphite rod anode (TSA-13.31cm2), Platinum cathode (10×10×0.5mm) as electrodes, and a 1% bacterial consortium- MFCs with inoculum enriched Bagmati water, showed a maximum voltage of 0.08 ± 0.001 V, a current density of 0.8 ± 0.01 A/m2, and a power density of 0.070 ± 0.002 W/m2. Comparatively higher metal removal was also achieved in this operation, with approximately 100% As (III), 99% Pb (II), 98% Hg (II), and at least 25% Cr (VI) removal. Our results highlight MFC to be able to remediate heavy metals and also generating electricity. The research showed that though the pollution in Bagmati River had decreased in terms of parametric concentrations as researched in Baniya et al, 2019, it is still polluted exceeding guideline values, possibly indicating distortion of natural restoration capacity of river. Additionally, it also showed that with downstream flow of river, it indeed becomes less polluted but human activities isn’t letting this natural process to revive.

Keywords: bagmati, heavy metal contamination, heavy metal remediation, bio-electricity

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Authors: Carine Enow-Ayor Tarkang, Victorine Neh Akenji, Dmitri Rouwet, Jodephine Njdma, Andrew Ako Ako, Franco Tassi, Jules Remy Ngoupayou Ndam

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Groundwater is the major water resource in the whole of Bafia used for drinking, domestic, poultry and agricultural purposes, and being an area of intense agriculture, there is a great necessity to do a quality assessment. Bafia is one of the main food suppliers in the Centre region of Cameroon, and so to meet their demands, the farmers make use of fertilizers and other agrochemicals to increase their yield. Less than 20% of the population in Bafia has access to piped-borne water due to the national shortage, according to the authors best knowledge very limited studies have been carried out in the area to increase awareness of the groundwater resources. The aim of this study was to assess heavy metal contamination levels in ground and surface waters and to evaluate the effects of agricultural inputs on water quality in the Bafia area. 57 water samples (including 31 wells, 20 boreholes, 4 rivers and 2 springs) were analyzed for their physicochemical parameters, while collected samples were filtered, acidified with HNO3 and analyzed by ICP-MS for their heavy metal content (Fe, Ti, Sr, Al, Mn). Results showed that most of the water samples are acidic to slightly neutral and moderately mineralized. Ti concentration was significantly high in the area (mean value 130µg/L), suggesting another Ti source besides the natural input from Titanium oxides. The high amounts of Mn and Al in some cases also pointed to additional input, probably from fertilizers that are used in the farmlands. Most of the water samples were found to be significantly contaminated with heavy metals exceeding the WHO allowable limits (Ti-94.7%, Al-19.3%, Mn-14%, Fe-5.2% and Sr-3.5% above limits), especially around farmlands and topographic low areas. The heavy metal concentration was evaluated using the heavy metal pollution index (HPI), heavy metal evaluation index (HEI) and degree of contamination (Cd), while the Ficklin diagram was used for the water based on changes in metal content and pH. The high mean values of HPI and Cd (741 and 5, respectively), which exceeded the critical limit, indicate that the water samples are highly contaminated, with intense pollution from Ti, Al and Mn. Based on the HPI and Cd, 93% and 35% of the samples, respectively, are unacceptable for drinking purposes. The lowest HPI value point also had the lowest EC (50 µS/cm), indicating lower mineralization and less anthropogenic influence. According to the Ficklin diagram, 89% of the samples fell within the near-neutral low-metal domain, while 9% fell in the near-neutral extreme-metal domain. Two significant factors were extracted from the PCA, explaining 70.6% of the total variance. The first factor revealed intense anthropogenic activity (especially from fertilizers), while the second factor revealed water-rock interactions. Agricultural activities thus have an impact on the heavy metal content of groundwater in the area; hence, much attention should be given to the affected areas in order to protect human health/life and thus sustainably manage this precious resource.

Keywords: Bafia, contamination, degree of contamination, groundwater, heavy metal pollution index

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Authors: Chaima Zoulikha Tabet Zatla, Nihel Dib, Sumeya Bedrane, Juan Carlos Hernandez Garrido, Redouane Bachir, Miguel Angel Cauqui, Jose Juan Calvino Gamez

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These last year's our planet has witnessed global warming, which is a serious threat to our lives; it has many causes, such as the CO₂ excess in the atmosphere that results from our activity, for the purpose of living in a neater and better environment, working and improving an eco-responsible energy system is a must. Valorization of biomass to produce biofuels is among the most compelling routes to decrease air pollution without considerable modification in current vehicle technology. Effective transformation of lignocellulosic biomass-derived compounds into liquid fuels and value-added chemicals is an economically viable solution. Presently, very competitive technics for the conversion of lignocellulosic biomass into platform chemicals, such as furfural and Hydroxymethylfurfural (HMF), are used. Furfural (C₅H₄O₂) is a major hemi cellulosic biomass-derived platform molecule. In our work, we focus on the valorization of lignocellulosic biomass derivative furfural that is transformed into biofuel through a hydrodeoxygenation reaction in general and involving a catalytic process. In order to get to this point, we are synthesizing and characterizing a series of catalysts with different amounts of Ru (0.5%, 1% and 2%) supported on alumina-silica mixed oxides with various molar ratios (Si/Al = 2.5; 5; 7; 10; 15). These catalysts will be characterized by numerous technics such as N₂ adsorption/desorption, Pyridine adsorption (acidity measure), FTIR, X-rays diffraction, AAS, TEM and SEM.

Keywords: furfural, ruthenium, silica-alumina, biomass, biofuel

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Authors: Andrei Bejan, Luminita Marin, Dalila Belei

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Phenothiazine with electron-rich nitrogen and sulfur heteroatoms has a high electron-donating ability which promotes a good conjugation and therefore low band-gap with consequences upon charge carrier mobility improving and shifting of light emission in visible domain. Moreover, its non-planar butterfly conformation inhibits molecular aggregation and thus preserves quite well the fluorescence quantum yield in solid state compared to solution. Therefore phenothiazine and its derivatives are promising hole transport materials for use in organic electronic and optoelectronic devices as light emitting diodes, photovoltaic cells, integrated circuit sensors or driving circuits for large area display devices. The objective of this paper was to obtain a series of new phenothiazine derivatives by introduction of different electron withdrawing substituents as formyl, carboxyl and cyanoacryl units in order to create a push pull system which has potential to improve the electronic and optical properties. Bromine atom was used as electrono-donor moiety to extend furthermore the existing conjugation. The understudy compounds were structural characterized by FTIR and 1H-NMR spectroscopy and single crystal X-ray diffraction. Besides, the single crystal X-ray diffraction brought information regarding the supramolecular architecture of the compounds. Photophysical properties were monitored by UV-vis and photoluminescence spectroscopy, while the electrochemical behavior was established by cyclic voltammetry. The absorption maxima of the studied compounds vary in a large range (322-455 nm), reflecting the different electronic delocalization degree, depending by the substituent nature. In a similar manner, the emission spectra reveal different color of emitted light, a red shift being evident for the groups with higher electron withdrawing ability. The emitted light is pure and saturated for the compounds containing strong withdrawing formyl or cyanoacryl units and reach the highest quantum yield of 71% for the compound containing bromine and cyanoacrilic units. Electrochemical study show reversible oxidative and reduction processes for all the compounds and a close correlation of the HOMO-LUMO band gap with substituent nature. All these findings suggest the obtained compounds as promising materials for optoelectronic devices.

Keywords: electrochemical properties, phenothiazine derivatives, photoluminescence, quantum yield

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Authors: Włodzimierz Lewandowski, Renata Świsłocka, Aleksandra Golonko, Grzegorz Świderski, Monika Kalinowska

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Caffeic acid (3,4-dihydroxycinnamic) is distributed in a free form or as ester conjugates in many fruits, vegetables and seasonings including plants used for medical purpose. Caffeic acid is present in propolis – a substance with exceptional healing properties used in natural medicine since ancient times. The antioxidant, antibacterial, antiinflammatory and anticarcinogenic properties of caffeic acid are widely described in the literature. The biological activity of chemical compounds can be modified by the synthesis of their derivatives or metal complexes. The structure of the compounds determines their biological properties. This work is a continuation of the broader topic concerning the investigation of the correlation between the electronic charge distribution and biological (anticancer and antioxidant) activity of the chosen phenolic acids and their metal complexes. In the framework of this study the synthesis of new metal complexes of sodium, magnesium, aluminium, iron (III) ruthenium (III) and osmium (III) with caffeic acid was performed. The spectroscopic properties of these compounds were studied by means of FT-IR, FT-Raman, UV-Vis, ¹H and ¹³C NMR. The quantum-chemical calculations (at B3LYP/LAN L2DZ level) of caffeic acid and selected complexes were done. Moreover the antioxidant properties of synthesized complexes were studied in relation to selected stable radicals (method of reduction of DPPH and method of reduction of ABTS). On the basis of the differences in the number, intensity and locations of the bands from the IR, Raman, UV/Vis and NMR spectra of caffeic acid and its metal complexes the effect of metal cations on the electronic system of ligand was discussed. The geometry, theoretical spectra and electronic charge distribution were calculated by the use of Gaussian 09 programme. The geometric aromaticity indices (Aj – normalized function of the variance in bond lengths; BAC - bond alternation coefficient; HOMA – harmonic oscillator model of aromaticity and I₆ – Bird’s index) were calculated and the changes in the aromaticity of caffeic acid and its complexes was discussed. This work was financially supported by National Science Centre, Poland, under the research project number 2014/13/B/NZ7/02-352.

Keywords: antioxidant properties, caffeic acid, metal complexes, spectroscopic methods

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Authors: Chun-Wei Yeh, Santhanamoorthi Nachimuthu, Jyh-Chiang Jiang

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Reducing greenhouse gases or converting them into fuels and chemicals with added value is vital for the environment. Given the enhanced techniques for hydrocarbon extraction in this context, the catalytic conversion of methane to methanol is particularly intriguing for future applications as vehicle fuels and/or bulk chemicals. Metal-organic frameworks (MOFs) have received much attention recently for the oxidation of methane to methanol. In addition, biomimetic material, particulate methane monooxygenase (pMMO), has been reported to convert methane using copper oxide clusters as active sites. Inspired by these, in this study, we considered the well-known MIL-53(Al) MOF as support for copper oxide clusters (Cu2Ox, Cu3Ox) to investigate their reactivity towards methane oxidation using Density Functional Theory (DFT) calculations. The copper oxide clusters (Cu2O2, Cu3O2) are modeled by oxidizing copper clusters (Cu2, Cu3) with two oxidizers, O2 and N2O. The initial C-H bond activation barriers on Cu2O2/MIL-53(Al) and Cu3O2/MIL-53(Al) catalysts are 0.70 eV and 0.64 eV, respectively, and are the rate-determining steps in the overall methane conversion to methanol reactions. The desorption energy of the methanol over the Cu2O/MIL-53(Al) and Cu3O/MIL-53(Al) is 0.71eV and 0.75 eV, respectively. Furthermore, to explore the prospect of catalyst reusability, we considered the different oxidants and proposed the different reaction pathways for completing the reaction cycle and regenerating the active copper oxide clusters. To know the reason for the difference between bi-copper and tri-cooper systems, we also did an electronic analysis. Finally, we calculate the Microkinetic Simulation. The result shows that the reaction can happen at room temperature.

Keywords: DFT study, copper oxide cluster, MOFs, methane conversion

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Authors: V. Pérez-Herranz, M. Pinel, E. M. Ortega, M. García-Gabaldón

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In the present work, Electrochemical Impedance Spectrocopy (EIS) is applied to study the transport of different metal cations through a cation-exchange membrane. This technique enables the identification of the ionic-transport characteristics and to distinguish between different transport mechanisms occurring at different current density ranges. The impedance spectra are dependent on the applied dc current density, on the type of cation and on the concentration. When the applied dc current density increases, the diameter of the impedance spectra loops increases because all the components of membrane system resistance increase. The diameter of the impedance plots decreases in the order of Na(I), Ni(II) and Cr(III) due to the increased interactions between the negatively charged sulfonic groups of the membrane and the cations with greater charge. Nyquist plots are shifted towards lower values of the real impedance, and its diameter decreases with the increase of concentration due to the decrease of the solution resistance.

Keywords: ion-exchange membranes, Electrochemical Impedance Spectrocopy, multivalent metal cations, membrane system

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Authors: Sabeen Alam, Mehboob Alam

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The research work entitled “Effect of Bacillus pumilus strains on heavy metal accumulation in lettuce grown on contaminated soil” focused on functional role of Bacillus pumilus strains inoculated with lettuce seed in mitigating heavy metal in chromite mining soil. In this experiment, factor A was three Bacillus pumilus strains (sequence C-2PMW-8, C-1 SSK-8 and C-1 PWK-7) while soil used for this experiment was collected from Prang Ghar mining site and lettuce seeds were grown in three levels of chromite mining soil (2.27, 4.65 and 7.14 %). For mining soil minimum days to germinate noted in lettuce grown on garden soil inoculated with sequence. Maximum germination percentage noted was for C-1 SSK-8 grown on garden soil, maximum lettuce height for sequence C-2 PWM-8, fresh leaf weight for C-1 PWK-7 inoculated lettuce, dry weight of lettuce leaf for lettuce inoculated with C-1 SSK-8 and C-1 PWK-7 strains, number of leaves per plant for lettuce inoculated with C-1 SSK-8, leaf area for C-2 PMW-8 inoculated lettuce, survival percentage for C-1 SSK-8 treated lettuce and chlorophyll content for C-2 PMW-8. Results related to heavy metals accumulation showed that minimum chromium was in lettuce and in soil for all three sequences, cadmium (Cd) in lettuce and in soil for all three sequences, manganese (Mn) in lettuce and in soil for three sequences, lead (Pb) in lettuce and in soil for three sequences. It can be concluded that chromite mining soil significantly reduced the growth and survival of lettuce, but when lettuce was inoculated with Bacillus.pumilus strains, it enhances growth and survival. Similarly, minimum heavy metal accumulation in plant and soil, regardless of type of Bacillus pumilus used, all three sequences has same mitigating effect on heavy metal in both soil and lettuce. All the three Bacillus pumilus strains ensured reduction in heavy metals content (Mn, Cd, Cr) in lettuce, below the maximum permissible limits of WHO 2011.

Keywords: bacillus pumilus, heavy metals, permissible limits, lettuce, chromite mining soil, mitigating effect

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Authors: Sam Zhang

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The landscape of Opto mechatronics is viewed along the line of light vs. matter, photonics vs. semiconductors, and optics vs. mechatronics. Optomechatronics is redefined as the integration of light and matter from the atom, device, and system to the application. The markets and megatrends in Opto mechatronics are further listed. The author then focuses on Opto mechatronic technology in the semiconductor industry as an example and reviews the practical systems, characteristics, and trends. Opto mechatronics, together with photonics and semiconductor, will continue producing the computational and smart infrastructure required for the 4th industrial revolution.

Keywords: photonics, semiconductor, optomechatronics, 4th industrial revolution

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Authors: Yasser Gaber, Mohamed Ismail, Serena Bisagni, Mohamad Takwa, Rajni Hatti-Kaul

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Enzymes are safe and selective catalysts. They skillfully catalyze chemical reactions; however, the native form is not usually suitable for industrial applications. Enzymes are therefore engineered by several techniques to meet the required catalytic task. Clopidogrel is recorded among the five best selling pharmaceutical in 2010 under the brand name Plavix. The commonly used route for production of the drug on an industrial scale is the synthesis of the racemic mixture followed by diastereomeric resolution to obtain the pure S isomer. The process consumes a lot of solvents and chemicals. We have evaluated a biocatalytic cleaner approach for asymmetric hydrolysis of racemic clopidogrel. Initial screening of a selected number of hydrolases showed only one enzyme EST to exhibit activity and selectivity towards the desired stereoisomer. As the crude EST is a mixture of several isoenzymes, a homology model of EST-1 was used in molecular dynamic simulations to study the interaction of the enzyme with R and S isomers of clopidogrel. Analysis of the geometric hindrances of the tetrahedral intermediates revealed a potential site for mutagenesis in order to improve the activity and the selectivity. Single point mutation showed dramatic increase in activity and inversion of the enantioselectivity (400 fold change in E value).

Keywords: biocatalysis, biotechnology, enzyme, protein engineering, molecular modeling

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Authors: S. Thomas, D. Ho, A. Kerroux, L. Lixi, N. Rackham, S. Rosenfeld

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In this first paper, the different concepts and designs to build a single-wing MAV are discussed. Six scratch-building prototypes using three different designs have been tested regarding sufficient lift and weight distribution, of which various configurations were explored. Samare prototypes achieved wireless control over the motor and flap whilst obtaining data from the IMU, though obtaining an increase in lift was the key issue due to insufficient thrust. The final prototype was able to demonstrate an improvement in weight distribution.

Keywords: SAMARE, micro aerial vehicle (MAV), unmanned aerial vehicle (UAV), mono-copter, single-wing, mono-wing, flight control, aerofoil, lift

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Authors: Cheng Shen, LaiHong Shen

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Ammonia is an important carrier of hydrogen energy, with the characteristics of high hydrogen content density and no carbon dioxide emission. Ammonia synthesis by the Haber process is the main method for industrial ammonia synthesis, but the conversion rate of ammonia per pass is only about 12%, while the conversion rate of biomass synthesis ammonia is as high as 56%. Therefore, safe and efficient ammonia capture for ammonia synthesis from biomass is an important way to alleviate the energy crisis and solve the energy problem. Metal chloride has a chemical adsorption effect on ammonia, and can be desorbed at high temperature to obtain high-concentration ammonia after combining with ammonia, which has a good development prospect in ammonia capture and separation technology. In this paper, the ammonia adsorption properties of CuCl₂ were measured, and the composite adsorbents were prepared by using silicon and multi-walled carbon nanotubes respectively to support CuCl₂, and the ammonia adsorption properties of the composite adsorbents were studied. The study found that the ammonia adsorption capacity of the three adsorbents decreased with the increase in temperature, so metal chlorides were more suitable for the low-temperature adsorption of ammonia. Silicon and multi-walled carbon nanotubes have an enhanced effect on the ammonia adsorption of CuCl₂. The reason is that the porous material itself has a physical adsorption effect on ammonia, and silicon can play the role of skeleton support in cupric chloride particles, which enhances the pore structure of the adsorbent, thereby alleviating sintering.

Keywords: ammonia, adsorption properties, metal chloride, silicon, MWCNTs

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Authors: Mahmoud H. Abu Elella, Riham R. Mohamed, Magdy W. Sabaa

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Firstly, synthesis of N-Quaternized Chitosan (NQC), then it was proven by FTIR and 1H-NMR analysis. The degree of quaternization(DQ 35% ) was determined by equation. Secondly, synthesis of cross-linked hydrogels composed of NQC and poly (vinyl alcohol) (PVA) in different weight ratios in presence of glutaraldehyde (GA) as cross-linking agent. Characterization of the prepared hydrogels was done using FTIR, SEM, XRD,and TGA. Swellability in simulated body fluid (SBF) solutions applied on NQC / PVA hydrogels and swelling rate(Wt%) and metal ions uptake was done on it.

Keywords: hydrogel, metal ions uptake, N-quaternized chitosan, poly (vinyl alcohol), swellability

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Authors: Khaled Ayfi, Morgan Dal, Frederic Coste, Nicolas Gallienne, Martina Ridlova, Philippe Lorong

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In the gas industry, contamination of equipment by metal particles is one of the feared phenomena. Indeed, particles inside equipment can be driven by the gas flow and accumulate in places where the velocity is low. As they constitute a potential ignition hazard, particular attention is paid to the presence of particles in the oxygen industry. Indeed, the heat release from ignited particles may damage the equipment and even result in a loss of integrity. The objective of this work is to support the development of new design criteria. Studying the thermomechanical behavior of this equipment, thanks to numerical simulations, allows us to test the influence of various operating parameters (oxygen pressure, wall thickness, initial operating temperature, nature of the metal, etc.). Therefore, in this study, we propose a numerical model that describes the thermomechanical behavior of various pressurized installations heated locally by the combustion of small particles. This model takes into account the geometric and material nonlinearity and has been validated by the comparison of simulation results with experimental measurements obtained by a new device developed in this work.

Keywords: ignition, oxygen, numerical simulation, thermomechanical behaviour

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Authors: Caroline Alice Rouget-Virbel, F. Dean Toste

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Heterobimetallic systems have been precedented in a wide array of bioinorganic and heterogeneous catalytic settings, in which cooperative bond-breaking and bond-forming events mediated by neighboring metal sites have been proposed but are challenging to study and characterize. Heterodinuclear transition-metal catalysis has recently emerged as a promising strategy to tackle challenging chemical transformations, including C−C and C−X couplings as well as small molecule activation. It has been shown that these reactions can traverse nontraditional mechanisms, reactivities, and selectivities when homo- and heterobimetallic systems are employed. Moreover, stoichiometric studies of transmetallation from gold complexes have demonstrated that R transfer from PPh3–Au(I)R to Cp- and Cp*-ligated group 8/9 complexes is a viable elementary step. With these considerations in mind, we hypothesized that heterobimetallic Au–M complexes could serve as a viable and tunable catalyst platform to explore mechanisms and reactivity. In this work, heterobimetallic complexes containing Au(I) centers tethered to Ir(III) and Rh(III) piano stool moieties were synthesized and characterized. Preliminary application of these complexes to a catalytic allylic arylation reaction demonstrates bimetallic cooperativity relative to their monomeric metal components.

Keywords: heterobimetallic, catalysis, gold, rhodium

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Authors: Moulay Driss Mellaoui, Abdallah Imjjad, Rachid Boutiddar, Haydar Mohammad-Salim, Nivedita Acharjee, Hassan Bourzi, Souad El Issami, Khalid Abbiche, Hanane Zejli

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We have investigated the underlying molecular processes involved in the [3+2] cycloaddition (32CA) reactions between N-methyl-C-(2-furyl) nitrone and three acetylene derivatives: 4b, 5b, and 6b. For this investigation, we utilized molecular electron density theory (MEDT) and density functional theory (DFT) methods at the B3LYP-D3/6 31G (d) computational level. These 32CA reactions, which exhibit a zwitterionic (zw-type) nature, proceed through a one-step mechanism with activation enthalpies ranging from 8.80 to 14.37 kcal mol−1 in acetonitrile and ethanol solvents. When the nitrone reacts with phenyl methyl propiolate (4b), two regioisomeric pathways lead to the formation of two products: P1,5-4b and P1,4-4b. On the other hand, when the nitrone reacts with dimethyl acetylene dicarboxylate (5b) and acetylene dicarboxylic acid (but-2-ynedioic acid) (6b), it results in the formation of a single product. Through topological analysis, we can categorize the nitrone as a zwitterionic three-atom component (TAC). Furthermore, the analysis of conceptual density functional theory (CDFT) indices classifies the 32CA reactions of the nitrone with 4b, 5b, and 6b as forward electron density flux (FEDF) reactions. The study of bond evolution theory (BET) reveals that the formation of new C-C and C-O covalent bonds does not initiate in the transition states, as the intermediate stages of these reactions display pseudoradical centers of the atoms already involved in bonding.

Keywords: 4-isoxazoline, DFT/B3LYP-D3, regioselectivity, cycloaddition reaction, MEDT, ELF

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Authors: K. Vinutha

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The stress corrosion resistance of ZA-27 / TiO2 metal matrix composites (MMC’s) in high temperature acidic media has been evaluated using an autoclave. The liquid melt metallurgy technique using vortex method was used to fabricate MMC’s. TiO2 particulates of 50-80 µm in size are added to the matrix. ZA-27 containing 2,4,6 weight percentage of TiO2 are prepared. Stress corrosion tests were conducted by weight loss method for different exposure time, normality and temperature of the acidic medium. The corrosion rates of composites were lower to that of matrix ZA-27 alloy under all conditions.

Keywords: autoclave, MMC’s, stress corrosion, vortex method

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Authors: Blanca A. Pichardo, Victor H. Lopez, Melchor Salazar, Rafael Garcia, Alberto Ruiz

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Clad pipes in comparison to plain carbon steel pipes offer the oil and gas industry high corrosion resistance, reduction in economic losses due to pipeline failures and maintenance, lower labor risk, prevent pollution and environmental damage due to hydrocarbons spills caused by deteriorated pipelines. In this context, it is paramount to establish reliable welding procedures to join bimetallic plates or pipes. Thus, the aim of this work is to study the microstructure and mechanical behavior of clad plates welded by the gas metal arc welding (GMAW) process. A clad of 316L stainless steel was deposited onto API 5L X-60 plates by overlay welding with the GMAW process. Welding parameters were, 22.5 V, 271 A, heat input 1,25 kJ/mm, shielding gas 98% Ar + 2% O₂, reverse polarity, torch displacement speed 3.6 mm/s, feed rate 120 mm/s, electrode diameter 1.2 mm and application of an electromagnetic field of 3.5 mT. The overlay welds were subjected to macro-structural and microstructural characterization. After manufacturing the clad plates, a single V groove joint was machined with a 60° bevel and 1 mm root face. GMA welding of the bimetallic plates was performed in four passes with ER316L-Si filler for the root pass and an ER70s-6 electrode for the subsequent welding passes. For joining the clad plates, an electromagnetic field was applied with 2 purposes; to improve the microstructural characteristics and to assist the stability of the electric arc during welding in order to avoid magnetic arc blow. The welds were macro and microstructurally characterized and the mechanical properties were also evaluated. Vickers microhardness (100 g load for 10 s) measurements were made across the welded joints at three levels. The first profile, at the 316L stainless steel cladding, was quite even with a value of approximately 230 HV. The second microhardness profile showed high values in the weld metal, ~400 HV, this was due to the formation of a martensitic microstructure by dilution of the first welding pass with the second. The third profile crossed the third and fourth welding passes and an average value of 240 HV was measured. In the tensile tests, yield strength was between 400 to 450 MPa with a tensile strength of ~512 MPa. In the Charpy impact tests, the results were 86 and 96 J for specimens with the notch in the face and in the root of the weld bead, respectively. The results of the mechanical properties were in the range of the API 5L X-60 base material. The overlap welding process used for cladding is not suitable for large components, however, it guarantees a metallurgical bond, unlike the most commonly used processes such as thermal expansion. For welding bimetallic plates, control of the temperature gradients is key to avoid distortions. Besides, the dissimilar nature of the bimetallic plates gives rise to the formation of a martensitic microstructure during welding.

Keywords: clad pipe, dissimilar welding, gas metal arc welding, magnetic fields

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Authors: Pejman Hosseinioun, Ali Safari, Hamed Sarbazi

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Graphene is a one-atom-thick sheet of carbon with numerous impressive properties. It is a promising material for future high-speed nanoelectronics due to its intrinsic superior carrier mobility and very high saturation velocity. These exceptional carrier transport properties suggest that graphene field effect transistors (G-FETs) can potentially outperform other FET technologies. In this paper, detailed discussions are introduced for Graphene Transistors Based Microwave Amplifiers.

Keywords: graphene, microwave FETs, microwave amplifiers, transistors

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Authors: Monika Kamocka, Radoslaw Mania

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The design of Fiber Metal Laminates - combining thin aluminum sheets and prepreg layers, allows creating a hybrid structure with high strength to weight ratio. This feature makes FMLs very attractive for aerospace industry, where thin-walled structures are commonly used. Nevertheless, those structures are prone to buckling phenomenon. Buckling could occur also under static load as well as dynamic pulse loads. In this paper, the problem of dynamic buckling of open cross-section FML profiles under axial dynamic compression in the form of pulse load of finite duration is investigated. In the numerical model, material properties of FML constituents were assumed as nonlinear elastic-plastic aluminum and linear-elastic glass-fiber-reinforced composite. The influence of pulse shape was investigated. Sinusoidal and rectangular pulse loads of finite duration were compared in two ways, i.e. with respect to magnitude and force pulse. The dynamic critical buckling load was determined based on Budiansky-Hutchinson, Ari Gur, and Simonetta dynamic buckling criteria.

Keywords: dynamic buckling, dynamic stability, Fiber Metal Laminate, Finite Element Method

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Authors: Cecile Meier, Drago Diaz Aleman, Itahisa Perez Conesa, Jose Luis Saorin Perez, Jorge De La Torre Cantero

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In this work, two ways of creating small-sized metal sculptures are proposed: the first by means of microcasting and the second by electroforming from models printed in 3D using an FDM (Fused Deposition Modeling‎) printer or using a DLP (Digital Light Processing) printer. It is viable to replace the wax in the processes of the artistic foundry with 3D printed objects. In this technique, the digital models are manufactured with resin using a low-cost 3D FDM printer in polylactic acid (PLA). This material is used, because its properties make it a viable substitute to wax, within the processes of artistic casting with the technique of lost wax through Ceramic Shell casting. This technique consists of covering a sculpture of wax or in this case PLA with several layers of thermoresistant material. This material is heated to melt the PLA, obtaining an empty mold that is later filled with the molten metal. It is verified that the PLA models reduce the cost and time compared with the hand modeling of the wax. In addition, one can manufacture parts with 3D printing that are not possible to create with manual techniques. However, the sculptures created with this technique have a size limit. The problem is that when printed pieces with PLA are very small, they lose detail, and the laminar texture hides the shape of the piece. DLP type printer allows obtaining more detailed and smaller pieces than the FDM. Such small models are quite difficult and complex to melt using the lost wax technique of Ceramic Shell casting. But, as an alternative, there are microcasting and electroforming, which are specialized in creating small metal pieces such as jewelry ones. The microcasting is a variant of the lost wax that consists of introducing the model in a cylinder in which the refractory material is also poured. The molds are heated in an oven to melt the model and cook them. Finally, the metal is poured into the still hot cylinders that rotate in a machine at high speed to properly distribute all the metal. Because microcasting requires expensive material and machinery to melt a piece of metal, electroforming is an alternative for this process. The electroforming uses models in different materials; for this study, micro-sculptures printed in 3D are used. These are subjected to an electroforming bath that covers the pieces with a very thin layer of metal. This work will investigate the recommended size to use 3D printers, both with PLA and resin and first tests are being done to validate use the electroforming process of microsculptures, which are printed in resin using a DLP printer.

Keywords: sculptures, DLP 3D printer, microcasting, electroforming, fused deposition modeling

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Authors: Shaukat Ali, Kanber Sedef, Mustafa Yilmaz

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This work analyzes a finger mechanism for a prosthetic hand that will help in improving the living standards of people who have lost their hands for a variety of reasons. The finger mechanism is single degree of freedom and hence has advantages such as compact size, reduced mass and less energy consumption. The proposed finger mechanism is a six bar linkage actuated by a single motor. The kinematic, static and dynamic analyses have been done by using the conventional methods of mechanism analysis. The kinematic results present the motion of the proposed finger mechanism and location of the fingertip. The static and dynamic analyses provide the useful information about the gripping force at the fingertip for various configurations and the selection of motor that will move the finger over its range of configuration. This single motor finger mechanism is simple and resembles the human finger’s motion suitable for grasping operation. This study can be used in the optimization of geometrical parameters of the proposed mechanism to obtain the desired configurations with minimum torque and enhanced griping.

Keywords: dynamics, finger mechanism, grasping, kinematics

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Authors: Sudha Bhutada, S. R. Nigam

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In this paper, a single-phase PV inverter applying a dual boost converter circuit inverter is proposed for photovoltaic (PV) generation system and PV grid connected system. This system is designed to improve integration of a Single phase inverter with Photovoltaic panel. The DC 24V is converted into to 86V DC and then 86V DC to 312V DC. The 312 V DC is then successfully inverted to AC 220V. Hence, solar energy is powerfully converted into electrical energy for fulfilling the necessities of the home load, or to link with the grid. Matlab Simulation software was used for simulation of the circuit and outcome are presented in this paper.

Keywords: H bridge inverter, dual boost converter, PWM, SPWM

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Authors: Jiabei Zhang, Ying Qi

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The purpose of this study was to develop a descriptive profile of the adapted physical activity research using single subject experimental designs. All research articles using single subject experimental designs published in the journal of Adapted Physical Activity Quarterly from 1984 to 2013 were employed as the data source. Each of the articles was coded in a subcategory of seven categories: (a) the size of sample; (b) the age of participants; (c) the type of disabilities; (d) the type of data analysis; (e) the type of designs, (f) the independent variable, and (g) the dependent variable. Frequencies, percentages, and trend inspection were used to analyze the data and develop a profile. The profile developed characterizes a small portion of research articles used single subject designs, in which most researchers used a small sample size, recruited children as subjects, emphasized learning and behavior impairments, selected visual inspection with descriptive statistics, preferred a multiple baseline design, focused on effects of therapy, inclusion, and strategy, and measured desired behaviors more often, with a decreasing trend over years.

Keywords: adapted physical activity research, single subject experimental designs, physical education, sport science

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Authors: Fatemeh Mirakhorli

Abstract:

Porosity is the main issue during welding of aluminum alloys, and surface cleaning has a critical influence to reduce the porosity level by removing the oxidized surface layer before fusion welding. Developing an optimum and economical surface cleaning method has an enormous benefit for aluminum welding industries to reduce costs related to repairing and repeating welds as well as increasing the mechanical properties of the joints. In this study, several mechanical and chemical surface cleaning methods were examined for butt joint welding of 2 mm thick AA6xxx alloys using ER5556 filler metal. The effects of each method on porosity formation and tensile properties are evaluated. It has been found that, compared to the conventional mechanical cleaning method, the use of chemical cleaning leads to an important reduction in porosity level even after a significant delay between cleaning and welding. The effect of the higher porosity level in the fusion zone to reduce the tensile strength of the welds is shown.

Keywords: gas metal arc welding (GMAW), aluminum alloy, surface cleaning, porosity formation, mechanical property

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Authors: M. Zadshakoyan, H. Marassem Bonab, P. M. Keshtiban

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The SPD process widely used to optimize microstructure, strength and mechanical properties of the metals. Processes such as ARB and APB could have a considerable impact on improving the properties of metals. The aluminum material after steel, known as the most used metal, Because of its low strength, there are restrictions on the use of this metal, it is required to spread further studies to increase strength and improve the mechanical properties of this light weight metal. In this study, Annealed aluminum material, with yield strength of 85 MPa and tensile strength of 124 MPa, sliced into 2 sheets with dimensions of 30 and 25 mm and the thickness of 1.5 mm. then the sheets press bonded under 6 cycles, which increased the ultimate strength to 281 MPa. In addition, by adding 0.1%Wt of SiC particles to interface of the sheets, the sheets press bonded by 6 cycles to achieve a homogeneous composite. The same operation using Al2O3 particles and a mixture of SiC+Al2O3 particles was repeated and the amount of strength and elongation of produced composites compared with each other and with pure 6 cycle press bonded Aluminum. The results indicated that the ultimate strength of Al/SiC composite was 2.6 times greater than Annealed aluminum. And Al/Al2O3 and Al/Al2O3+SiC samples were low strength than Al/SiC sample. The pure 6 time press bonded Aluminum had lowest strength by 2.2 times greater than annealed aluminum. Strength of aluminum was increased by making the metal matrix composite. Also, it was found that the hardness of pure Aluminum increased 1.7 times after 6 cycles of APB process, hardness of the composite samples improved further, so that, the hardness of Al/SiC increased up to 2.51 times greater than annealed aluminum.

Keywords: APB, nano composite, nano particles, severe plastic deformation

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Authors: Rama Bhattacharyya, S. N. Ojha, Umesh K. Singh

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Anthropogenic control on groundwater chemistry has emerged as a critical concern now-a-days, especially in the industrial areas. In view of this, a comprehensive study on the distribution of the heavy metal in the groundwater was conducted to investigate the impact of urbanization in the aquatic media. Water samples either from well or borehole from Fourty different sites in and around, Durgapur, West Bengal were collected for this purpose. The samples were analyzed using Inductively Coupled Plasma Mass Spectrometry (ICP-MS) for Calcium (Ca), Cobalt (Co), Chromium (Cr), Copper (Cu), Iron (Fe), Potassium (K), Magnesium (Mg), Manganese (Mn), Sodium (Na), Nickel (Ni), Lead (Pb), Zinc (Zn) content and the levels were compared with WHO specified maximum contaminant level as well as permissible limits given by the Bureau of Indian Standards (BIS). The result obtained from the present study indicates a significant risk to the population of this important emerging ‘smart city’ of eastern India. Because of the toxicity of these metals and the fact that for many tube-wells, dug-wells and bore-wells are the only sources of the water supply for a major fraction of the population in this environment. In this study, an attempt has been made to develop metal contamination risk map.

Keywords: heavy metals, ground water, maximum contamination level, ICP-MS

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Authors: Aleksander Ejsmont, Stefan Wuttke, Joanna Goscianska

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Gaining control over particle shape, size and crystallinity is an ongoing challenge for many materials. Especially metalorganic frameworks (MOFs) are recently widely studied. Besides their remarkable porosity and interesting topologies, morphology has proven to be a significant feature. It can affect the further material application. Thus seeking new approaches that enable MOF morphology modulation is important. MOFs are reticular structures, where building blocks are made up of organic linkers and metallic nodes. The most common strategy of ensuring metal source is using salts, which usually exhibit high solubility and hinder morphology control. However, there has been a growing interest in using metal oxides as structure-directing agents towards MOFs due to their very low solubility and shape preservation. Metal oxides can be treated as a metal reservoir during MOF synthesis. Up to now, reports in which receiving MOFs from metal oxides mostly present ZnO conversion to ZIF-8. However, there are other oxides, for instance, Co₃O₄, which often is overlooked due to their structural stability and insolubility in aqueous solutions. Cobalt-based materials are famed for catalytic activity. Therefore the development of their efficient synthesis is worth attention. In the presented work, an optimized Co₃O₄transition to Co-MOFviaa solvothermal approach was proposed. The starting point of the research was the synthesis of Co₃O₄ flower petals and needles under hydrothermal conditions using different cobalt salts (e.g., cobalt(II) chloride and cobalt(II) nitrate), in the presence of urea, and hexadecyltrimethylammonium bromide (CTAB) surfactant as a capping agent. After receiving cobalt hydroxide, the calcination process was performed at various temperatures (300–500 °C). Then cobalt oxides as a source of cobalt cations were subjected to reaction with trimesic acid in solvothermal environment and temperature of 120 °C leading to Co-MOF fabrication. The solution maintained in the system was a mixture of water, dimethylformamide, and ethanol, with the addition of strong acids (HF and HNO₃). To establish how solvents affect metal oxide conversion, several different solvent ratios were also applied. The materials received were characterized with analytical techniques, including X-ray powder diffraction, energy dispersive spectroscopy,low-temperature nitrogen adsorption/desorption, scanning, and transmission electron microscopy. It was confirmed that the synthetic routes have led to the formation of Co₃O₄ and Co-based MOF varied in shape and size of particles. The diffractograms showed receiving crystalline phase for Co₃O₄, and also for Co-MOF. The Co₃O₄ obtained from nitrates and with using low-temperature calcination resulted in smaller particles. The study indicated that cobalt oxide particles of different size influence the efficiency of conversion and morphology of Co-MOF. The highest conversion was achieved using metal oxides with small crystallites.

Keywords: Co-MOF, solvothermal synthesis, morphology control, core-shell

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Authors: Tomasz Łęga, Marta Sosnowska, Mirosława Panasiuk, Lilit Hovhannisyan, Beata Gromadzka, Marcin Olszewski, Sabina Zoledowska, Dawid Nidzworski

Abstract:

Toxic heavy metal ion contamination of industrial wastewater has recently become a significant environmental concern in many regions of the world. Although the majority of heavy metals are naturally occurring elements found on the earth's surface, anthropogenic activities such as mining and smelting, industrial production, and agricultural use of metals and metal-containing compounds are responsible for the majority of environmental contamination and human exposure. The permissible limits (ppm) for heavy metals in food, water and soil are frequently exceeded and considered hazardous to humans, other organisms, and the environment as a whole. Human exposure to highly nickel-polluted environments causes a variety of pathologic effects. In 2008, nickel received the shameful name of “Allergen of the Year” (GILLETTE 2008). According to the dermatologist, the frequency of nickel allergy is still growing, and it can’t be explained only by fashionable piercing and nickel devices used in medicine (like coronary stents and endoprostheses). Effective remediation methods for removing heavy metal ions from soil and water are becoming increasingly important. Among others, methods such as chemical precipitation, micro- and nanofiltration, membrane separation, conventional coagulation, electrodialysis, ion exchange, reverse and forward osmosis, photocatalysis and polymer or carbon nanocomposite absorbents have all been investigated so far. The importance of environmentally sustainable industrial production processes and the conservation of dwindling natural resources has highlighted the need for affordable, innovative biosorptive materials capable of recovering specific chemical elements from dilute aqueous solutions. The use of combinatorial phage display techniques for selecting and recognizing material-binding peptides with a selective affinity for any target, particularly inorganic materials, has gained considerable interest in the development of advanced bio- or nano-materials. However, due to the limitations of phage display libraries and the biopanning process, the accuracy of molecular recognition for inorganic materials remains a challenge. This study presents the isolation, identification and characterisation of metal binding phage clones that preferentially recover nickel.

Keywords: Heavy metal recovery, cleaning water, phage display, nickel

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