Search results for: quantum chemical studies

Authors: K. S. Poutanen, P. Dussort, A. Erkner, S. Fiszman, K. Karnik, M. Kristensen, C. F. M. Marsaux, S. Miquel-Kergoat, S. Pentikäinen, P. Putz, R. E. Steinert, J. Slavin, D. J. Mela

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Dietary fiber (DF) intake has been associated with lower body weight or less weight gain. These effects are generally attributed to putative effects of DF on appetite. Many intervention studies have tested the effect of DFs on appetite-related measures, with inconsistent results. However, DF includes a wide category of different compounds with diverse chemical and physical characteristics, and correspondingly diverse effects in human digestion. Thus, inconsistent results between DF consumption and appetite are not surprising. The specific contribution of different compounds with varying physico-chemical properties to appetite control and the mediating mechanisms are not well characterized. This systematic review aimed to assess the influence of specific DF characteristics, including viscosity, gel forming capacity, fermentability, and molecular weight, on appetite-related outcomes in healthy humans. Medline and FSTA databases were searched for controlled human intervention trials, testing the effects of well-characterized DFs on subjective satiety/appetite or energy intake outcomes. Studies were included only if they reported: 1) fiber name and origin, and 2) data on viscosity, gelling properties, fermentability, or molecular weight of the DF materials tested. The search generated 3001 unique records, 322 of which were selected for further consideration from title and abstract screening. Of these, 149 were excluded due to insufficient fiber characterization and 124 for other reasons (not original article, not randomized controlled trial, or no appetite related outcome), leaving 49 papers meeting all the inclusion criteria, most of which reported results from acute testing (<1 day). The eligible 49 papers described 90 comparisons of DFs in foods, beverages or supplements. DF-containing material of interest was efficacious for at least one appetite-related outcome in 51/90 comparisons. Gel-forming DF sources were most consistently efficacious but there were no clear associations between viscosity, MW or fermentability and appetite-related outcomes. A considerable number of papers had to be excluded from the review due to shortcomings in fiber characterization. To build understanding about the impact of DF on satiety/appetite specifically there should be clear hypotheses about the mechanisms behind the proposed beneficial effect of DF material on appetite, and sufficient data about the DF properties relevant for the hypothesized mechanisms to justify clinical testing. The hypothesized mechanisms should also guide the decision about relevant duration of exposure in studies, i.e. are the effects expected to occur during acute time frame (related to stomach emptying, digestion rate, etc.) or develop from sustained exposure (gut fermentation mediated mechanisms). More consistent measurement methods and reporting of fiber specifications and characterization are needed to establish reliable structure-function relationships for DF and health outcomes.

Keywords: appetite, dietary fiber, physico-chemical properties, satiety

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Authors: K. Premakumar, D. S. Rushani, H. N. Hettiarachchi

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The production and consumption of preserved foods have gained much importance due to globalization, and they provide a health benefit apart from the basic nutritional functions. Therefore, a study was conducted to develop a jam incorporating carrot, banana, and lime. Considering the findings of several preliminary studies, five formulations of the jam were prepared by blending different percentages of carrot and banana including control (where the only carrot was added). The freshly prepared formulations were subjected to physicochemical and sensory analysis.Physico-Chemical parameters such as pH, TSS, titrable acidity, ascorbic acid content, total sugar and non-reducing sugar and organoleptic qualities such as colour, aroma, taste, spread ability and overall acceptability and microbial analysis (total plate count) were analyzed after formulations. Physico-Chemical Analysis of the freshly prepared Carrot –Banana Blend jam showed increasing trend in titrable acidity (from 0.8 to 0.96, as % of citric acid), TSS (from 70.05 to 67.5 0Brix), ascorbic acid content (from 0.83 to 11.465 mg/100ml), reducing sugar (from 15.64 to 20.553%) with increase in carrot pulp from 50 to 100%. pH, total sugar, and non-reducing sugar were also reduced when carrot concentration is increased. Five points hedonic scale was used to evaluate the organoleptic characters. According to Duncan's Multiple Range Test, the mean scores for all the assessed sensory characters varied significantly (p<0.05) in the freshly made carrot-banana blend jam formulations. Based on the physicochemical and sensory analysis, the most preferred carrot: banana combinations of 50:50, 100:0 and 80:20 (T1, T2, and T5) were selected for storage studies.The formulations were stored at 300 °C room temperature and 70-75% of RH for 12 weeks. The physicochemical characteristics were measured at two weeks interval during storage. The decreasing trends in pH and ascorbic acid and an increasing trend in TSS, titrable acidity, total sugar, reducing sugar and non-reducing sugar were noted with advancement of storage periods of 12 weeks. The results of the chemical analysis showed that there were significance differences (p<0.05) between the tested formulations. Sensory evaluation was done for carrot –banana blends jam after a period of 12 weeks through a panel of 16 semi-trained panelists. The sensory analysis showed that there were significant differences (p<0.05) for organoleptic characters between carrot-banana blend jam formulations. The highest overall acceptability was observed in formulation with 80% carrot and 20% banana pulp. Microbiological Analysis was carried out on the day of preparation, 1 month, 2 months and 3 months after preparation. No bacterial growth was observed in the freshly made carrot -banana blend jam. There were no counts of yeast and moulds and coliforms in all treatments after the heat treatments and during the storage period. Only the bacterial counts (Total Plate Counts) were observed after three months of storage below the critical level, and all formulations were microbiologically safe for consumption. Based on the results of physio-chemical characteristics, sensory attributes, and microbial test, the carrot –banana blend jam with 80% carrot and 20% banana (T2) was selected as best formulation and could be stored up to 12 weeks without any significant changes in the quality characteristics.

Keywords: formulations, physicochemical parameters, microbiological analysis, sensory evaluation

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Authors: Aidan Battison, Neliswa Mama

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Environmental pollution by ionic species has been identified as one of the biggest challenges to the sustainable development of communities. The widespread use of organic and inorganic chemical products and the release of toxic chemical species from industrial waste have resulted in a need for advanced monitoring technologies for environment protection, remediation and restoration. Some of the disadvantages of conventional sensing methods include expensive instrumentation, well-controlled experimental conditions, time-consuming procedures and sometimes complicated sample preparation. On the contrary, the development of fluorescent chemosensors for biological and environmental detection of metal ions has attracted a great deal of attention due to their simplicity, high selectivity, eidetic recognition, rapid response and real-life monitoring. Coumarin derivatives S1 and S2 (Scheme 1) containing 1,2,3-triazole moieties at position -3- have been designed and synthesized from azide and alkyne derivatives by CuAAC “click” reactions for the detection of metal ions. These compounds displayed a strong preference for Fe3+ ions with complexation resulting in fluorescent quenching through photo-induced electron transfer (PET) by the “sphere of action” static quenching model. The tested metal ions included Cd2+, Pb2+, Ag+, Na+, Ca2+, Cr3+, Fe3+, Al3+, Cd2+, Ba2+, Cu2+, Co2+, Hg2+, Zn2+ and Ni2+. The detection limits of S1 and S2 were determined to be 4.1 and 5.1 uM, respectively. Compound S1 displayed the greatest selectivity towards Fe3+ in the presence of competing for metal cations. S1 could also be used for the detection of Fe3+ in a mixture of CH3CN/H¬2¬O. Binding stoichiometry between S1 and Fe3+ was determined by using both Jobs-plot and Benesi-Hildebrand analysis. The binding was shown to occur in a 1:1 ratio between the sensor and a metal cation. Reversibility studies between S1 and Fe3+ were conducted by using EDTA. The binding site of Fe3+ to S1 was determined by using 13 C NMR and Molecular Modelling studies. Complexation was suggested to occur between the lone-pair of electrons from the coumarin-carbonyl and the triazole-carbon double bond.

Keywords: chemosensor, "click" chemistry, coumarin, fluorescence, static quenching, triazole

Procedia PDF Downloads 139

Authors: Lucja Rodzik, Joanna Lewandowska-Lancucka, Michal Szuwarzynski, Krzysztof Szczubialka, Maria Nowakowska

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The analysis of nucleobases is of great importance for bioscience since their abnormal concentration in body fluids suggests the deficiency and mutation of the immune system, and it is considered to be an important parameter for diagnosis of various diseases. The presented conjugate meets the need for development of the effective, selective and highly sensitive sensor for nucleobase/nucleoside detection. The novel, highly fluorescent cadmium telluride quantum dots (CdTe QDs) functionalized with thymine and stabilized with thioglycolic acid (TGA) conjugates has been developed and thoroughly characterized. Successful formation of the material was confirmed by elemental analysis, and UV–Vis fluorescence and FTIR spectroscopies. The crystalline structure of the obtained product was characterized with X-ray diffraction (XRD) method. The composition of CdTe QDs and their thymine conjugate was also examined using X-ray photoelectron spectroscopy (XPS). The size of the CdTe-thymine was 3-6 nm as demonstrated using atomic force microscopy (AFM) and high resolution transmission electron microscopy (HRTEM) imaging. The plasmon resonance fluorescence band at 540 nm on excitation at 351 nm was observed for these nanoparticles. The intensity of this band increased with the increase in the amount of conjugated thymine with no shift in its position. Based on the fluorescence measurements, it was found that the CdTe-thymine conjugate interacted efficiently and selectively not only with adenine, a nucleobase complementary to thymine, but also with nucleosides and adenine-containing modified nucleosides, i.e., 5′-deoxy-5′-(methylthio)adenosine (MTA) and 2’-O-methyladenosine, the urinary tumor markers which allow monitoring of the disease progression. The applicability of the CdTe-thymine sensor for the real sample analysis was also investigated in simulated urine conditions. High sensitivity and selectivity of CdTe-thymine fluorescence towards adenine, adenosine and modified adenosine suggest that obtained conjugate can be potentially useful for development of the biosensor for complementary nucleobase/nucleoside detection.

Keywords: CdTe quantum dots, conjugate, sensor, thymine

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Authors: Z. Mahmood, F. U. Babar, S. Naz, H. U. Rehman

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Cadmium Sulphide (CdS) was deposited on a Tec 15 glass substrate with the help of CBD (chemical bath deposition process) and then cadmium telluride CdTe was deposited on CdS with the help of CSS (closed spaced sublimation technique) for the construction of a solar cell. The thicknesses of all the deposited materials were measured with the help of Ellipsometry. The IV graphs were drawn in order to observe the current voltage output. The efficiency of the cell was graphed with the fill factor as well (graphs not given here). The efficiency came out to be approximately 16.5 % and the CIGS (copper-indium–gallium-selenide) maximum efficiency is 20 %. The efficiency of a solar cell can further be enhanced by adapting quality materials, good experimental devices and proper procedures. The grain size was analyzed with the help of scanning electron microscope using RBS (Rutherford backscattering spectroscopy).

Keywords: Chemical Bath Deposition Technique (CBD), cadmium sulphide (CdS), CdTe, CSS (Closed Space Sublimation)

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Authors: Meha Alouini, Wissem Mnif, Yasmine Souissi

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This work will be conducted within the framework of the environmental sustainable development. It involves waste recovering into biodiesel fuel. Low cost feedstocks such as waste of frying oil and animal fats have been utilized to replace refined vegetable oil for biodiesel production. Biodiesel which refers to fatty acid methyl esters (FAME) was carried out by both chemical and enzymatic reaction of transesterification. In order to compare the two studied reactions the obtained biodiesel was characterized by determining its esters content and its fuel properties according to the European standard EN 14214. It was noted that the chemical method gave the product with the best physical property. But the biological one was found more effective for obtaining important ester content. Thus it would be interesting to optimize the enzymatic pathway of production of biodiesel to obtain a better property of biodiesel.

Keywords: biodiesel, fatty acid methyl esters, transesterification, waste frying oil, waste beef fat

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Authors: Karolina Ordon, Sandrine Coste, Malgorzata Makowska-Janusik, Abdelhadi Kassiba

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Photocatalytic processes play key role in the production of a new source of energy (as hydrogen), design of self-cleaning surfaces or for the environment preservation. The most challenging task deals with the purification of water distinguished by high efficiency. In the mentioned process, organic pollutants in solutions are decomposed to the simple, non-toxic compounds as H2O and CO2. The most known photocatalytic materials are ZnO, CdS and TiO2 semiconductors with a particular involvement of TiO2 as an efficient photocatalysts even with a high band gap equal to 3.2 eV which exploit only UV radiation from solar emitted spectrum. However, promising material with visible light induced photoactivity was searched through the monoclinic polytype of BiVO4 which has energy gap about 2.4 eV. As required in heterogeneous photocatalysis, the high contact surface is required. Also, BiVO4 as photocatalyst can be optimized by increasing its surface area by achieving the mesoporous structure synthesize. The main goal of the present work consists in the synthesis and characterization of BiVO4 mesoporous thin film. The synthesis method based on sol-gel was carried out using a standard surfactants such as P123 and F127. The thin film was deposited by spin and dip coating method. Then, the structural analysis of the obtained material was performed thanks to X-ray diffraction (XRD) and Raman spectroscopy. The surface of resulting structure was investigated using a scanning electron microscopy (SEM). The computer simulations based on modeling the optical and electronic properties of bulk BiVO4 by using DFT (density functional theory) methodology were carried out. The semiempirical parameterized method PM6 was used to compute the physical properties of BiVO4 nanostructures. The Raman and IR absorption spectra were also measured for synthesized mesoporous material, and the results were compared with the theoretical predictions. The simulations of nanostructured BiVO4 have pointed out the occurrence of quantum confinement for nanosized clusters leading to widening of the band gap. This result overcame the relevance of nanosized objects to harvest wide part of the solar spectrum. Also, a balance was searched experimentally through the mesoporous nature of the films devoted to enhancing the contact surface as required for heterogeneous catalysis without to lower the nanocrystallite size under some critical sizes inducing an increased band gap. The present contribution will discuss the relevant features of the mesoporous films with respect to their photocatalytic responses.

Keywords: bismuth vanadate, photocatalysis, thin film, quantum-chemical calculations

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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: David C. Ni

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The current efforts for Grand Unification Theory (GUT) can be classified into General Relativity, Quantum Mechanics, String Theory and the related formalisms. In the geometric approaches for extending General Relativity, the efforts are establishing global and local invariance embedded into metric formalisms, thereby additional dimensions are constructed for unifying canonical formulations, such as Hamiltonian and Lagrangian formulations. The approaches of extending Quantum Mechanics adopt symmetry principle to formulate algebra-group theories, which evolved from Maxwell formulation to Yang-Mills non-abelian gauge formulation, and thereafter manifested the Standard model. This thread of efforts has been constructing super-symmetry for mapping fermion and boson as well as gluon and graviton. The efforts of String theory currently have been evolving to so-called gauge/gravity correspondence, particularly the equivalence between type IIB string theory compactified on AdS5 × S5 and N = 4 supersymmetric Yang-Mills theory. Other efforts are also adopting cross-breeding approaches of above three formalisms as well as competing formalisms, nevertheless, the related symmetries, dualities, and correspondences are outlined as principles and techniques even these terminologies are defined diversely and often generally coined as duality. In this paper, we firstly classify these dualities from the perspective of physics. Then examine the hierarchical structure of classes from mathematical perspective referring to Coleman-Mandula theorem, Hidden Local Symmetry, Groupoid-Categorization and others. Based on Fundamental Theorems of Algebra, we argue that rather imposing effective constraints on different algebras and the related extensions, which are mainly constructed by self-breeding or self-mapping methodologies for sustaining invariance, we propose a new addition, momentum-angular momentum duality at the level of electromagnetic duality, for rationalizing the duality algebras, and then characterize this duality numerically with attempt for addressing some unsolved problems in physics and astrophysics.

Keywords: general relativity, quantum mechanics, string theory, duality, symmetry, correspondence, algebra, momentum-angular-momentum

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Authors: Subhojyoti Chatterjee, Peter J. Mahon, Feng Wang

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Resveratrol (RvL), a phenolic compound, is a key ingredient in wine and tomatoes that has been studied over the years because of its important bioactivities such as anti-oxidant, anti-aging and antimicrobial properties. Out of the two isomeric forms of resveratrol i.e. trans and cis, the health benefit is primarily associated with the trans form. Thus, studying the structural properties of the isomers will not only provide an insight into understanding the RvL isomers, but will also help in designing parameters for differentiation in order to achieve 99.9% purity of trans-RvL. In the present study, density function theory (DFT) study is conducted, using the B3LYP/6-311++G** model to explore the through bond and through space intramolecular interactions. Properties such as vibrational spectroscopy (IR and Raman), nuclear magnetic resonance (NMR) spectra, excess orbital energy spectrum (EOES), energy based decomposition analyses (EDA) and Fukui function are calculated. It is discovered that the structure of trans-RvL, although it is C1 non-planar, the backbone non-H atoms are nearly in the same plane; whereas the cis-RvL consists of two major planes of R1 and R2 that are not in the same plane. The absence of planarity gives rise to a H-bond of 2.67Å in cis-RvL. Rotation of the C(5)-C(8) single bond in trans-RvL produces higher energy barriers since it may break the (planar) entire conjugated structure; while such rotation in cis-RvL produces multiple minima and maxima depending on the positions of the rings. The calculated FT-IR spectrum shows very different spectral features for trans and cis-RvL in the region 900 – 1500 cm-1, where the spectral peaks at 1138-1158 cm-1 are split in cis-RvL compared to a single peak at 1165 cm-1 in trans-RvL. In the Raman spectra, there is significant enhancement of cis-RvL in the region above 3000cm-1. Further, the carbon chemical environment (13C NMR) of the RvL molecule exhibit a larger chemical shift for cis-RvL compared to trans-RvL (Δδ = 8.18 ppm) for the carbon atom C(11), indicating that the chemical environment of the C group in cis-RvL is more diverse than its other isomer. The energy gap between highest occupied molecular orbital (HOMO) and the lowest occupied molecular orbital (LUMO) is 3.95 eV for trans and 4.35 eV for cis-RvL. A more detailed inspection using the recently developed EOES revealed that most of the large energy differences i.e. Δεcis-trans > ±0.30 eV, in their orbitals are contributed from the outer valence shell. They are MO60 (HOMO), MO52-55 and MO46. The active sites that has been captured by Fukui function (f + > 0.08) are associated with the stilbene C=C bond of RvL and cis-RvL is more active at these sites than in trans-RvL, as cis orientation breaks the large conjugation of trans-RvL so that the hydroxyl oxygen’s are more active in cis-RvL. Finally, EDA highlights the interaction energy (ΔEInt) of the phenolic compound, where trans is preferred over the cis-RvL (ΔΔEi = -4.35 kcal.mol-1) isomer. Thus, these quantum mechanics results could help in unwinding the diversified beneficial activities associated with resveratrol.

Keywords: resveratrol, FT-IR, Raman, NMR, excess orbital energy spectrum, energy decomposition analysis, Fukui function

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Authors: Shoubhik Mandal, Debarghya Mallick, Abhishek Banerjee, R. Ganesan, P. S. Anil Kumar

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We report magnetotransport measurements in Bi₁Sb₁Te₁.₅Se₁.₅/RuCl₃ heterostructure nanodevices. Bi₁Sb₁Te₁.₅Se₁.₅ (BSTS) is a strong three-dimensional topological insulator (3D-TI) that hosts conducting topological surface states (TSS) enclosing an insulating bulk. α-RuCl₃ (namely, RuCl₃) is an anti-ferromagnet that is predicted to behave as a Kitaev-like quantum spin liquid carrying Majorana excitations. Temperature (T)-dependent resistivity measurements show the interplay between parallel bulk and surface transport channels. At T < 150 K, surface state transport dominates over bulk transport. Multi-channel weak anti-localization (WAL) is observed, as a sharp cusp in the magnetoconductivity, indicating strong spin-orbit coupling. The presence of top and bottom topological surface states (TSS), including a pair of electrically coupled Rashba surface states (RSS), are indicated. Non-linear Hall effect, explained by a two-band model, further supports this interpretation. Finally, a low-T logarithmic resistance upturn is analyzed using the Lu-Shen model, supporting the presence of gapless surface states with a π Berry phase.

Keywords: topological materials, electrical transport, Lu-Shen model, quantum spin liquid

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Authors: Rabah Haoui

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Hypersonic flows around spatial vehicles during their reentry phase in planetary atmospheres are characterized by intense aerothermodynamics phenomena. The aim of this work is to analyze high temperature flows around an axisymmetric blunt body taking into account chemical and vibrational non-equilibrium for air mixture species and the no slip condition at the wall. For this purpose, the Navier-Stokes equations system is resolved by the finite volume methodology to determine the flow parameters around the axisymmetric blunt body especially at the stagnation point and in the boundary layer along the wall of the blunt body. The code allows the capture of shock wave before a blunt body placed in hypersonic free stream. The numerical technique uses the Flux Vector Splitting method of Van Leer. CFL coefficient and mesh size level are selected to ensure the numerical convergence.

Keywords: hypersonic flow, viscous flow, chemical kinetic, dissociation, finite volumes, frozen and non-equilibrium flow

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Authors: L. Belagraa, A. Belguendouz, Y. Rouabah, A. Bouzid, A. Noui, O. Kessal

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The use of cements CRS in aggressive environments showed a lot of benefits as like good mechanical responses and therefore better durability, however, their manufacturing consume a lot of clinker, which leads to the random hazardous deposits, the shortage of natural resources and the gas and the dust emissions mainly; (CO2) with its ecological negative impact on the environment. Technical, economic and environmental benefits by the use of blended cements have been reported and being considered as a research area of great interest. The purpose of this study is to evaluate the influence of the substitution of natural pozzolan on the physico-chemical properties of the new formulated binder and the mechanical behavior of mortar containing this binary cement. Hence, the pozzolan replacement is composed with different proportions (0%, 2.5%, 5%, 7.5% and 10%). The physico-chemical properties of cement resistant to sulfate (CRS) alternative composition were investigated. Further, the behavior of the mortars based on this binder is studied. These characteristics includes chemical composition, density and fineness, consistency, setting time, shrinkage, absorption and the mechanical response. The results obtained showed that the substitution of pozzolan at the optimal ratio of 5% has a positive effect on the resulting cement, greater specific surface area, reduced water demand, accelerating the process of hydration, a better mechanical responses and decreased absorption. Therefore, economic and ecological cement based on mineral addition like pozzolan could be possible as well as advantageous to the formulation of environmental mortars.

Keywords: Cement Resistant to Sulfate (CRS), environmental mortars mechanical response, physico-chemical properties, pozzolan

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Authors: R. Behrooz, D. Jahanfar, D. Reza

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Organic farming is a fundamental principle in sustainable agriculture. Preventing excessive contamination of water and soil with pesticides and chemical fertilizers is important in order to produce healthy food. For this purpose, two potato cultivars (Sante and Marfona) and seven levels of fertilizer (non-fertilizer, chemical fertilizer, granulated chicken manure, common manure, compost, vermicompost and tea compost) were evaluated by factorial experiment based on randomized complete block design (RCBD) with three replications. According to the results, the effect of different manure was significant on number of tubers per plant, tuber weight per plant and tuber yield. The highest value of these traits was obtained by using of chicken manure which was significantly superior to other treatments. However, there was no significant difference between the two varieties. According to the results, the use of chicken manure has produced the highest potato yield even in comparison with the use of chemical fertilizer.

Keywords: organic farming, organic manure, potato, tuber yield

Procedia PDF Downloads 133

Authors: M. Nuhu, M. S. Amina, A. H. Aminu, A. J. Abbas, N. Salahudeen, A. Z. Yusuf

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Transesterification of jatropha methyl ester (JME) with the common polyol, trimethylolpropane (TMP) produced the TMP based ester which exhibits improved temperature properties. This paper discusses the physic-chemical properties of jatropha bio-lubricant base oil applicable for ISO VG32 and VG46 requirement. The catalyst employed for the JME was CaO synthesized in National Research Institute for Chemical Technology (NARICT) that gives 100% conversion. The molar ratio of JME to TMP was 3.5:1 and the catalyst (NaOCH3) loading were found to be 0.8% of the weight of the total reactants. The final fractionated jatropha bio-lubricant base was found to contain 11.95% monoesters, 43.89% diesters and 44.16% triesters (desired product). In addition, it was found that the bio-lubricant base oil produced is comparable to the ISO VG46 commercial standards for light and industrial gears applications and other plant based bio-lubricant.

Keywords: biodegradability, methyl ester, pour point, transesterification, viscosity index

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Authors: Eric York, James Tadio, Silas Owusu Antwi

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Laundry wastewater contains a diverse range of chemical pollutants that can have detrimental effects on human health and the environment. In this study, simulation studies by Spyder Python software v 3.2 to assess the efficacy of biochar in removing PO₄³⁻ from wastewater were conducted. Through modeling and simulation, the mechanisms involved in the adsorption process of phosphate by biochar were studied by altering variables which is specific to the phosphate from common laundry phosphate detergents, such as the aqueous solubility, initial concentration, and temperature using the Dudinin Approach (DA). Results showed that the concentration equilibrate at near the highest concentrations for Sugar beet-120 mgL⁻¹, Tailing-85 mgL⁻¹, CaO- rich-50 mgL⁻¹, Eggshell and rice straw-48 mgL⁻¹, Undaria Pinnatifida Roots-190 mgL⁻¹, Ca-Alginate Granular Beads -240 mgL⁻¹, Laminaria Japonica Powder -900 mgL⁻¹, Pinesaw dust-57 mgL⁻¹, Ricehull-190 mgL⁻¹, sesame straw- 470 mgL⁻¹, Sugar Bagasse-380 mgL⁻¹, Miscanthus Giganteus-240 mgL⁻¹, Wood Bc-130 mgL⁻¹, Pine-25 mgL⁻¹, Sawdust-6.8 mgL⁻¹, Sewage Sludge-, Rice husk-12 mgL⁻¹, Corncob-117 mgL⁻¹, Maize straw- 1800 mgL⁻¹ while Peanut -Eucalyptus polybractea-, Crawfish equilibrated at near concentration. CO₂ activated Thalia, sewage sludge biochar, Broussonetia Papyrifera Leaves equilibrated just at the lower concentration. Only Soyer bean Stover exhibited a sharp rise and fall peak in mid-concentration at 2 mgL⁻¹ volume. The modelling results were consistent with experimental findings from the literature, ensuring the accuracy, repeatability, and reliability of the simulation study. The simulation study provided insights into adsorption for PO₄³⁻ from wastewater by biochar using concentration per volume that can be adsorbed ideally under the given conditions. Studies showed that applying the principle experimentally in real wastewater with all its complexity is warranted and not far-fetched.

Keywords: simulation studies, phosphate removal, biochar, adsorption, wastewater treatment

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Authors: Jonathan E. Oghenekohwo

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The return to scale constitutes a significant investment index in the determination of the quantum of resources that is deployed in investment decision on worker’s continuing professional development. Such investment decision is always predicted on the expected outcomes to the individual, institution and the society in context. Several investments in the development of human capacity on the job have been made, but the return to the scale of such seems not to have been correlated positively with the quantum of resources invested in terms of productivity and performance among workers in many universities. This paper thus found out that, despite the commitment and policy instrument to avail workers the right of continuing professional development, the multiplier effects are not evident in diligence, commitment, honesty, dedication, productivity and improved performance on the job among most administrative staff in Nigerian Universities This author, therefore concludes that, given the policy on the right of workers to get trained on-the job, the outcomes of such training must reflect on the overall performance indices, otherwise, institutions should carry out a forensic analysis of the types of continuing professional development programmes that workers participate in, whether or not, they are consistent with the vision and mission of the institutions in terms of economies of scale of workers professional development to the individual, institution and the nation in context.

Keywords: continuing, professional development, economies of scale, worker’s education, administrative staff

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Authors: Ho-Wa Li, Sai-Wing Tsang

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The excitonic effect in organic semiconductors plays a key role in determining the electronic devices performance. Strong exciton binding energy has been regarded as the detrimental factor limiting the further improvement in organic photovoltaic cells. To the best of our knowledge, only limited reported can be found in measuring the exciton binding energy in organic photovoltaic materials. Conventional sophisticated approach using photoemission spectroscopy (UPS and IPES) would limit the wide access of the investigation. Here, we demonstrate a facile approach to study the electrical and optical quantum efficiencies of a series of conjugated photovoltaic polymer, fullerene and non-fullerene materials. Quantitative values of the exciton binding energy in those prototypical materials were obtained with concise photovoltaic device structure. And the extracted binding energies have excellent agreement with those determined by the conventional photoemission technique. More importantly, our findings can provide valuable information on the excitonic dissociation in the first excited state. Particularly, we find that the high binding energy of some non-fullerene acceptors limits the combination of polymer acceptors for efficiency exciton dissociation. The results bring insight into the engineering of excitonic effect for the development of efficient organic photovoltaic cells.

Keywords: organic photovoltaics, quantum efficiency, exciton binding energy, device physics

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Authors: Md. Shah Alam

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Mushfiq Ahmad has defined a Mixed Number, which is the sum of a scalar and a Cartesian vector. He has also defined the elementary group operations of Mixed numbers i.e. the norm of Mixed numbers, the product of two Mixed numbers, the identity element and the inverse. It has been observed that Mixed Number is consistent with Pauli matrix algebra and a handy tool to work with Dirac electron theory. Its use as a mathematical method in Physics has been studied. (1) We have applied Mixed number in Quantum Mechanics: Mixed Number version of Displacement operator, Vector differential operator, and Angular momentum operator has been developed. Mixed Number method has also been applied to Klein-Gordon equation. (2) We have applied Mixed number in Electrodynamics: Mixed Number version of Maxwell’s equation, the Electric and Magnetic field quantities and Lorentz Force has been found. (3) An associative transformation of Mixed Number numbers fulfilling Lorentz invariance requirement is developed. (4) We have applied Mixed number algebra as an extension of Complex number. Mixed numbers and the Quaternions have isomorphic correspondence, but they are different in algebraic details. The multiplication of unit Mixed number and the multiplication of unit Quaternions are different. Since Mixed Number has properties similar to those of Pauli matrix algebra, Mixed Number algebra is a more convenient tool to deal with Dirac equation.

Keywords: mixed number, special relativity, quantum mechanics, electrodynamics, pauli matrix

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Authors: Sasan Ghafaribijar, Javad Hakimi, Mohsen Arvin, Peyman Tahernezhad

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The Lar Igneous Suite (LIS), east of Iran, is part of post collisional alkaline magmatism related to Late Cretaceous- mid Eocene Sistan suture zone. The suite consists of a wide variety of igneous rocks, from volcanic to intrusive and hypabissal rocks such as tuffs, trachyte, monzonite, syenites and lamprophyres. Syenitic rocks which mainly occur in a giant ring dike and stocks, are shoshonitic to potassic-ultrapotassic (K₂O/Na₂O > 2 wt.%; MgO > 3 wt.%; K₂O > 3 wt.%) in composition and are also associated with Cu-Mo mineralization. In this study, chemical composition of biotites within the Lar syenites (LS) is determined by electron microprobe analysis. The results show that LS biotites are Ti-Mg-biotites (phlogopite) which contain relatively high Ti and Mg, and low Fe concentrations. The Mg/(Fe²⁺+ Mg) ratio in these biotites range between 0.56 and 0.73 that represent their transitionally chemical evolution. TiO₂ content in these biotites is high and in the range of 3.0-5.4 wt.%. These chemical characteristics indicate that the LS biotites are primary and have been crystallized directly from magma. The investigations also demonstrate that the LS biotites have crystallized from a magma of orogenic nature. Temperature and pressure are the most significant factors controlling Mg and Ti content in the LS biotites, respectively. The results show that the LS biotites crystallized at temperatures (T) between 800 to 842 °C and pressures (P) between 0.99 to 1.44 kbar. These conditions are indicative of a crystallization depth of 3.26-4.74 km.

Keywords: sistan suture zone, Lar Igneous Suite, zahedan, syenite, biotite

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Authors: Sarwar Beg, Gajanand Sharma, O. P. Katare, Bhupinder Singh

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The current studies entail development of self-nano emulsifying drug delivery systems (SNEDDS) of rosuvastatin, employing rational QbD-based approach for enhancing its oral bioavailability. SNEDDS were prepared using the blend of lipidic and emulsifying excipients, i.e., Peceol, Tween 80, and Transcutol HP. The prepared formulations evaluated for in vitro drug release, ex vivo permeation, in situ perfusion studies and in vivo pharmacokinetic studies in rats, which demonstrated 3-4 fold improvement in biopharmaceutical performance of the developed formulations. Cytotoxicity studies using MTT assay and histopathological studies in intestinal cells revealed the lack of cytotoxicity and thereby safety and efficacy of the developed formulations.

Keywords: SNEDDS, bioavailability, solubility, Quality by Design (QbD)

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Authors: Dina A. Selim, Eman Shawky, Rasha M. Abu El-Khair

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In the current study, UPLC-MS/MS combined to chemometrics were applied on seven Sri Lankan tea grades; Orange Pekoe, Flowery Pekoe, Broken Orange Pekoe Fannings, Broken Orange Pekoe black tea, green tea, silver tips and golden tips white tea grades for their comprehensive metabolic profiling. Certain metabolites, namely, Theasensinin C and E, theaflavin and theacitrin appeared to be the main chemical markers of black tea type, catechin, epicatechin, epigallocatechin, methyl epigallocatechin were the main discriminatory markers of green tea type, while theanine, oolongotheanine and quercetin glycosides were the main chemical markers of white tea type. Theogalloflavin, epigallocatechin and flavonoid glycosides were the main down-accumulated metabolites while theaflavin gallate, and N-ethyl pyrrolidinone epicatechin were the chief up- accumulated metabolites between whole and broken black tea leave grades while puerin A and C and gallic acid was the main down- accumulated metabolites and N-ethyl pyrrolidinone epicatechin gallate was the main up-accumulated one between broken and fanning black tea grades.

Keywords: tea grading, Sri Lankan tea, chemometrics, metabolomics, chemical markers

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Authors: Elias Akoury

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Nuclear Magnetic Resonance (NMR) spectroscopy is an indispensable technique used in structure determination of small and macromolecules to study their physical properties, elucidation of characteristic interactions, dynamics and thermodynamic processes. Quantum mechanics defines the theoretical description of NMR spectroscopy and treatment of the dynamics of nuclear spin systems. The phenomenon of residual dipolar coupling (RDCs) has become a routine tool for accurate structure determination by providing global orientation information of magnetic dipole-dipole interaction vectors within a common reference frame. This offers accessibility of distance-independent angular information and insights to local relaxation. The measurement of RDCs requires an anisotropic orientation medium for the molecules to partially align along the magnetic field. This can be achieved by introduction of liquid crystals or attaching a paramagnetic center. Although anisotropic paramagnetic tags continue to mark achievements in the biomolecular NMR of large proteins, its application in small organic molecules remains unspread. Here, we propose a strategy for the synthesis of a lanthanide tag and the measurement of RDCs in organic molecules using paramagnetic lanthanide complexes.

Keywords: lanthanide tags, NMR spectroscopy, residual dipolar coupling, quantum mechanics of spin dynamics

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Authors: Elizabeth Stojanovski

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Associations between life events and various forms of cancers have been identified. The purpose of a recent random-effects meta-analysis was to identify studies that examined the association between adverse events associated with changes to financial status including decreased income and breast cancer risk. The same association was studied in four separate studies which displayed traits that were not consistent between studies such as the study design, location and time frame. It was of interest to pool information from various studies to help identify characteristics that differentiated study results. Two random-effects Bayesian meta-analysis models are proposed to combine the reported estimates of the described studies. The proposed models allow major sources of variation to be taken into account, including study level characteristics, between study variance, and within study variance and illustrate the ease with which uncertainty can be incorporated using a hierarchical Bayesian modelling approach.

Keywords: random-effects, meta-analysis, Bayesian, variation

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Authors: S. Roy, R. Rekha, K. Sriram, G. Subhadra, R. Johana

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Cardiovascular disease remains a leading cause of death in most industrialized countries. Many chemical drugs are available in the market which targets different receptor proteins related to cardiovascular diseases. Of late the traditional herbal drugs are safer when compared to chemical drugs because of its side effects. However, many herbal remedies used in treating cardiovascular diseases have not undergone scientific assessment to prove its pharmacological activities. There are many natural compounds, nature derived and Natural product mimic compounds are available which are in the market as approved drug. In the most of the cases drug activity at the molecular level are not known. Here we have categorized those compounds with our experimental compounds in different classes based on the structural similarity and physicochemical properties, using a tool, Chemmine and has attempted to understand the mechanism of the action of a experimental compound, which are clustered with Simvastatin, Lovastatin, Mevastatin and Pravastatin. Target protein molecule for Simvastatin, Lovastatin, Mevastatin and Pravastatin is HMG-CoA reductase, so we concluded that the experimental compound may be able to bind to the same target. Molecular docking and atomic interaction studies with simvastatin and our experimental compound were compared. A pharmacophore modeling was done based on the experimental compound and HMG-CoA reductase inhibitor.

Keywords: molecular docking, physicochemical properties, pharmacophore modeling structural similarity, pravastatin

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Authors: Hen Friman, Alex Schechter, Yeshayahu Nitzan, Rivka Cahan

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The treatment of aromatic hydrocarbons in wastewater resulting from oil spills and chemical manufactories is becoming a key concern in many modern countries. Benzene, ethylbenzene, toluene and xylene (BETX) contaminate groundwater as well as soil. These compounds have an acute effect on human health and are known to be carcinogenic. Conventional removal of these toxic materials involves separation and burning of the wastes, however, the cost of chemical treatment is very high and energy consuming. Bioremediation methods for removal of toxic organic compounds constitute an attractive alternative to the conventional chemical or physical techniques. Bioremediation methods use microorganisms to reduce the concentration and toxicity of various chemical pollutants Toluene is biodegradable both aerobically and anaerobically, it can be growth inhibitory to microorganisms at elevated concentrations, even to those species that can use it as a substrate. In this research culture of Pseudomonas putida was grown in bath bio-reactor (BBR) with toluene 100 mg/l as a single carbon source under constant voltage of 125 mV, 250 mV and 500 mV. The culture grown in BBR reached to 0.8 OD660nm while the control culture that grown without external voltage reached only to 0.6 OD660nm. The residual toluene concentration after 147 h, in the BBR operated under external voltage (125 mV) was 22 % on average, while in the control BBR it was 81 % on average.

Keywords: bioremediation, aromatic hydrocarbons, BETX, toluene, pseudomonas putida

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Authors: Getu Dessalegn Asfaw, Yalew Dessalegn Asfaw

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This research aims to examine the chemical composition of bamboo species in Ethiopia under the effect of age and culm height. The chemical composition of bamboo species in Ethiopia has not been investigated so far. The highest to the lowest cellulose and hemicellulose contents are Injibara (Y. alpina), Mekaneselam (Y. alpina), and Kombolcha (B. oldhamii), whereas lignin, extractives, and ash contents are Kombolcha, Mekanesealm, and Injibra, respectively. As a result of this research, the highest and lowest cellulose, hemicelluloses and lignin contents are at the age of 2 and 1 year old, respectively. Whereas extractives and ash contents are decreased at the age of the culm matured. The cellulose, hemicelluloses, lignin, and ash contents of the culm increase from the bottom to top along the height, however, extractive contents decrease from the bottom to top position. The cellulose content of Injibara, Kombolch, and Mekaneselam bamboo was recorded at 51±1.7–53±1.8%, 45±1.6%–48±1.5%, and 48±1.8–51±1.6%, and hemicelluloses content was measured at 20±1.2–23±1.1%, 17±1.0–19±0.9%, and 18±1.0–20±1.0%, lignin content was measured 19±1.0–21±1.1%, 27±1.2–29±1.1%, and 21±1.1–24±1.1%, extractive content was measured 3.9±0.2 –4.5±0.2%, 6.6±0.3–7.8±0.4%, and 4.7±0.2–5.2±0.1%, ash content was measured 1.6±0.1–2.1±0.1%, 2.8±0.1–3.5±0.2%, and 1.9±0.1–2.5±0.1% at the ages of 1–3 years old, respectively. This result demonstrated that bamboo species in Ethiopia can be a source of feedstock for lignocelluloses ethanol and bamboo composite production since they have higher cellulose content.

Keywords: age, bamboo species, culm height, chemical composition

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Authors: Nkrumak Micheal Atta Ofori

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The Vocational System is a decentralized Studies System implemented in Ghana as vocation studies strategy for grassroot that focuses on providing individuals with the specific skills, knowledge, and training necessary for a particular trade, craft, profession, or occupation. This article asks how devolution of vocational studies to local level authorities produces responsive and accountable representation and sustainable vocational learning under the vocational Studies System. It focuses on two case studies: Asokore Mampong and Atwima kwanwoma Municipal. Then, the paper asks how senior high school are developing new material and social practices around the vocational studies System to rebuild their livelihoods and socio-economic wellbeing. Here, the article focusses on Kumasi District, drawing lessons for the two other cases. The article shows how the creation of representative groups under the Vocational Studies System provides the democratic space necessary for effective representation of community aspirations. However, due to elite capture, the interests of privilege few people are promoted. The state vocational training fails to devolve relevant and discretionary resources to local teachers and do not follow the prescribed policy processes of the Vocational Studies System. Hence, local teachers are unable to promote responsive and accountable representation. Rural communities continue to show great interest in the Vocational Studies System, but the interest is bias towards gaining access to vocational training schools for advancing studies. There is no active engagement of the locals in vocational training, and hence, the Vocational Studies System exists only to promote individual interest of communities. This article shows how ‘failed’ interventions can gain popular support for rhetoric and individual gains.

Keywords: vocational studies system, devolution of vocational studies, local-level authorities, senior high schools and vocational learning, community aspirations and representation

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Authors: Elizabeth Oyenike Abegunrin

Abstract:

This study is borne out of the dire need to improve the academic achievement of pupils in social studies. The paper attempted to reconcile the lacuna in teacher’s gender and primary school pupils’ achievement. With specific reference to Social Studies classroom, the aim of this study was to detail how pupils’ achievement is a function of the teacher’s gender as well as to establish the link (if any) between teacher’s gender and pupils’ educational achievement. The significance of this was to create gender-template standard for teachers, school owners, administrators and policy makers to follow in the course of engendering pupils’ achievement in Social Studies. By adopting a quasi-experimental research design, a sample of two hundred pupils was selected across five primary schools in Education District I, Lagos State and assigned to experimental and control groups. A 40-item Gender and Social Studies Achievement Test (GSSAT) was used to obtain data from the pupils. Having analyzed the data collected using Pearson Product Moment Correlation (PPMC), a reliability of 0.78 was obtained. Result revealed that teacher’s gender (male/female) had no significant effect on pupils’ achievement in Social Studies and that there was significant interaction effect of teacher’s commitment devoid of gender on the general education output of pupils in Social Studies. Taken together, the results revealed that there is a high degree correlation between teacher’s commitment and pupils academic achievement in social studies, and not gender-based. The study recommended that social studies teachers should re-assess their classroom instructional strategies and use more innovative instructional methods and techniques that will give the pupils equal opportunities to excel in social studies, rather than their gender differences.

Keywords: gender, academic achievement, social studies, primary school

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Authors: Surajbhan Sevda

Abstract:

Metal containing wastewater is generated in large quintiles due to rapid industrialization. Generally, the metal present in wastewater is not biodegradable and can be accumulated in living animals, humans and plant tissue, causing disorder and diseases. The conventional metal recovery methods include chemical, physical and biological methods, but these are chemical and energy intensive. The recent development in microbial fuel cell (MFC) technology provides a new approach for metal recovery; this technology offers a flexible platform for both reduction and oxidation reaction oriented process. The use of MFCs will be a new platform for more efficient and low energy approach for metal recovery from the wastewater. So far metal recover was extensively studied using chemical, physical and biological methods. The MFCs present a new and efficient approach for removing and recovering metals from different wastewater, suggesting the use of different electrode for metal recovery can be a new efficient and effective approach.

Keywords: metal recovery, microbial fuel cell, wastewater, bioelectricity

Procedia PDF Downloads 201