Search results for: cross-linking density

Authors: Titinan Pothong, Prasit Wangpakapattanawong, Stephen Elliott

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Shifting cultivation is an indigenous agricultural practice among upland people and has long been one of the major land-use systems in Southeast Asia. As a result, fallows and secondary forests have come to cover a large part of the region. However, they are increasingly being replaced by monocultures, such as corn cultivation. This is believed to be a main driver of deforestation and forest degradation, and one of the reasons behind the recurring winter smog crisis in Thailand and around Southeast Asia. Accurate biomass estimation of trees is important to quantify valuable carbon stocks and changes to these stocks in case of land use change. However, presently, Thailand lacks proper tools and optimal equations to quantify its carbon stocks, especially for secondary evergreen forests, including fallow areas after shifting cultivation and smaller trees with a diameter at breast height (DBH) of less than 5 cm. Developing new allometric equations to estimate biomass is urgently needed to accurately estimate and manage carbon storage in tropical secondary forests. This study established new equations using a destructive method at three study sites: approximately 50-year-old secondary forest, 4-year-old fallow, and 7-year-old fallow. Tree biomass was collected by harvesting 136 individual trees (including coppiced trees) from 23 species, with a DBH ranging from 1 to 31 cm. Oven-dried samples were sent for carbon analysis. Wood density was calculated from disk samples and samples collected with an increment borer from 79 species, including 35 species currently missing from the Global Wood Densities database. Several models were developed, showing that aboveground biomass (AGB) was strongly related to DBH, height (H), and wood density (WD). Including WD in the model was found to improve the accuracy of the AGB estimation. This study provides insights for reforestation management, and can be used to prepare baseline data for Thailand’s carbon stocks for the REDD+ and other carbon trading schemes. These may provide monetary incentives to stop illegal logging and deforestation for monoculture.

Keywords: aboveground biomass, allometric equation, carbon stock, secondary forest

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Authors: Yih-Chien Chen, Yu-Cheng You

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The microwave dielectric properties of La2MoO6 ceramics were investigated with a view to their application in mobile communication. La2MoO6 ceramics were prepared by the conventional solid-state method with various sintering conditions. The X-ray diffraction peaks of La2MoO6 ceramic did not vary significantly with sintering conditions. The average grain size of La2MoO6 ceramics increased as the temperature and time of sintering increased. A maximum density of 5.67 g/cm3, a dielectric constants (εr) of 14.1, a quality factor (Q×f) of 68,000 GHz, and a temperature coefficient of resonant frequency (τf) of -56 ppm/℃ were obtained when La2MoO6 ceramics that were sintered at 1300 ℃ for 4h.

Keywords: ceramics, sintering, microwave dielectric properties, La2MoO6

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Authors: Mehdi Shekarbeigi

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The consolidation of loose substrates as well as substrate layers through promoting stabilizing materials is one of the most commonly used road construction techniques. Cement, lime, and flax, as well as asphalt emulsion, are common materials used for soil stabilization to enhance the soil’s strength and durability properties. Cement could be simply used to stabilize permeable materials such as sand in a relatively short time threshold. In this research, typical Portland cement is selected for the stabilization of isotropic sand; the effect of static and cyclic loading on the behavior of these soils has been examined with various percentages of Portland cement. Thus, firstly, a soil’s general features are investigated, and then static tests, including direct cutting, density and single axis tests, and California Bearing Ratio, are performed on the samples. After that, the dynamic behavior of cement on silica sand with the same grain size is analyzed. These experiments are conducted on cement samples of 3, 6, and 9 of the same rates and ineffective limiting pressures of 0 to 1200 kPa with 200 kPa steps of the face according to American Society for Testing and Materials D 3999 standards. Also, to test the effect of temperature on molds and frost samples, 0, 5, 10, and 20 are carried out during 0, 5, 10, and 20-second periods. Results of the static tests showed that increasing the cement percentage increases the soil density and shear strength. The single-axis compressive strength increase is higher for samples with higher cement content and lower densities. The results also illustrate the relationship between single-axial compressive strength and cement weight parameters. Results of the dynamic experiments indicate that increasing the number of loading cycles and melting and freezing cycles enhances permeability and decreases the applied pressure. According to the results of this research, it could be stated that samples containing 9% cement have the highest amount of shear modulus and, therefore, decrease the permeability of soil. This amount could be considered as the optimal amount. Also, the enhancement of effective limited pressure from 400 to 800kPa increased the shear modulus of the sample by an average of 20 to 30 percent in small strains.

Keywords: cement, isotropic sands, static load, three-axis cycle, melting and freezing cycles

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Authors: Hanizam Awang, Muhammad Hafiz Ahmad

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An experimental study was conducted on foamed concrete with synthetic and natural fibres consisting of AR-glass, polypropylene, steel, kenaf and oil palm fibre. The foamed concrete mixtures produced had a target density of 1000 kg/m3 and a mix ratio of (1:1.5:0.45). The fibres were used as additives. The inclusion of fibre was maintained at a volumetric fraction of 0.25 and 0.4 %. The water absorption, thermal and shrinkage were determined to study the effect of the fibre on the durability properties of foamed concrete. The results showed that AR-glass fibre has the lowest percentage value of drying shrinkage compared to others.

Keywords: foamed concrete, fibres, durability, construction, geological engineering

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Authors: Sabrina Ladjama, Aicha Rizi, Azzedine Abbaci

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In this work, we use the crossover model to formulate a comprehensive fundamental equation of state for the thermodynamic properties for several n-alkanes in the critical region that extends to the classical region. This equation of state is constructed on the basis of comparison of selected measurements of pressure-density-temperature data, isochoric and isobaric heat capacity. The model can be applied in a wide range of temperatures and densities around the critical point for n-heptane. It is found that the developed model represents most of the reliable experimental data accurately.

Keywords: crossover model, critical region, fundamental equation, n-heptane

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Authors: Bao Chen, Frederic Kuznik, Matthieu Horgnies, Kevyn Johannes, Vincent Morin, Edouard Gengembre

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The contradiction between energy consumption, environment protection, and social development is increasingly intensified during recent decade years. At the same time, as avoiding fossil-fuels-thirsty, people turn their view on the renewable green energy, such as solar energy, wind power, hydropower, etc. However, due to the unavoidable mismatch on geography and time for production and consumption, energy storage seems to be one of the most reasonable solutions to enlarge the use of renewable energies. Thermal energy storage (TES), a branch of energy storage solution, mainly concerns the capture, storage and consumption of thermal energy for later use in different scales (individual house, apartment, district, and city). In TES research field, sensible heat and latent heat storage have been widely studied and presented at an advanced stage of development. Compared with them, thermochemical energy storage is still at initial phase but provides a relatively higher theoretical energy density and a long shelf life without heat dissipation during storage. Among thermochemical energy storage materials, inorganic pure or composite compounds like micro-porous silica gel, SrBr₂ hydrate and MgSO₄-Zeolithe have been reported as promising to be integrated into thermal energy storage systems. However, the cost of these materials, one of main obstacles, may hinder the wide use of energy storage systems in real application scales (individual house, apartment, district and even city). New studies on ettringite show promising application for thermal energy storage since its high energy density and large resource from cementitious materials. Ettringite, or calcium trisulfoaluminate hydrate, of which chemical formula is 3CaO∙Al₂O₃∙3CaSO₄∙32H₂O, or C₆AS̅₃H₃₂ as known in cement chemistry notation, is one of the most important members of AFt group. As a common compound in hydrated cements, ettringite has been widely studied for its performances in construction but barely known as a thermochemical material. For this study, we summarize available data about the structure and properties of ettringite and its metastable phase (meta-ettringite), including the processes of hydration, thermal conversion and carbonation durability for thermal energy storage.

Keywords: building materials, ettringite, meta-ettringite, thermal energy storage

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Authors: Zulkifli, I. W. Eltara, Anawati

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Understanding the complementary roles of surface energy and roughness on natural nonwetting surfaces has led to the development of a number of biomimetic superhydrophobic surfaces, which exhibit apparent contact angles with water greater than 150 degrees and low contact angle hysteresis. However, superoleophobic surfaces—those that display contact angles greater than 150 degrees with organic liquids having appreciably lower surface tensions than that of water—are extremely rare. In addition to chemical composition and roughened texture, a third parameter is essential to achieve superoleophobicity, namely, re-entrant surface curvature in the form of overhang structures. The overhangs can be realized as fibers. Superoleophobic surfaces are appealing for example, antifouling, since purely superhydrophobic surfaces are easily contaminated by oily substances in practical applications, which in turn will impair the liquid repellency. On the other studied have demonstrate that such aqueous nanofibrillar gels are unexpectedly robust to allow formation of highly porous aerogels by direct water removal by freeze-drying, they are flexible, unlike most aerogels that suffer from brittleness, and they allow flexible hierarchically porous templates for functionalities, e.g. for electrical conductivity. No crosslinking, solvent exchange nor supercritical drying are required to suppress the collapse during the aerogel preparation, unlike in typical aerogel preparations. The aerogel used in current work is an ultralight weight solid material composed of native cellulose nanofibers. The native cellulose nanofibers are cleaved from the self-assembled hierarchy of macroscopic cellulose fibers. They have become highly topical, as they are proposed to show extraordinary mechanical properties due to their parallel and grossly hydrogen bonded polysaccharide chains. We demonstrate that superoleophobic nanocellulose aerogels coating by sol-gel method, the aerogel is capable of supporting a weight nearly 3 orders of magnitude larger than the weight of the aerogel itself. The load support is achieved by surface tension acting at different length scales: at the macroscopic scale along the perimeter of the carrier, and at the microscopic scale along the cellulose nanofibers by preventing soaking of the aerogel thus ensuring buoyancy. Superoleophobic nanocellulose aerogels have recently been achieved using unmodified cellulose nanofibers and using carboxy methylated, negatively charged cellulose nanofibers as starting materials. In this work, the aerogels made from unmodified cellulose nanofibers were subsequently treated with fluorosilanes. To complement previous work on superoleophobic aerogels, we demonstrate their application as cargo carriers on oil, gas permeability, plastrons, and drag reduction, and we show that fluorinated nanocellulose aerogels are high-adhesive superoleophobic surfaces. We foresee applications including buoyant, gas permeable, dirt-repellent coatings for miniature sensors and other devices floating on generic liquid surfaces.

Keywords: superoleophobic, nanocellulose, aerogel, sol-gel

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Authors: K. A. Adepoju, O. I. Shittu, A. U. Chukwu

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In this paper, a new four-parameter generalized version of the Fisher Snedecor distribution called Beta- F distribution is introduced. The comprehensive account of the statistical properties of the new distributions was considered. Formal expressions for the cumulative density function, moments, moment generating function and maximum likelihood estimation, as well as its Fisher information, were obtained. The flexibility of this distribution as well as its robustness using cancer remission time data was demonstrated. The new distribution can be used in most applications where the assumption underlying the use of other lifetime distributions is violated.

Keywords: fisher-snedecor distribution, beta-f distribution, outlier, maximum likelihood method

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Authors: Vedanki Khandenwal, Pawan Srivastava, Kartick Tarafder, Subhasis Ghosh

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We present here the experimental realization of controlled doping of graphene monolayers through charge transfer by trapping selected organic molecules between the graphene layer and underlying substrates. This charge transfer between graphene and trapped molecule leads to controlled n-type or p-type doping in monolayer graphene (MLG), depending on whether the trapped molecule acts as an electron donor or an electron acceptor. Doping controllability has been validated by a shift in corresponding Raman peak positions and a shift in Dirac points. In the transfer characteristics of field effect transistors, a significant shift of Dirac point towards positive or negative gate voltage region provides the signature of p-type or n-type doping of graphene, respectively, as a result of the charge transfer between graphene and the organic molecules trapped within it. In order to facilitate the charge transfer interaction, it is crucial for the trapped molecules to be situated in close proximity to the graphene surface, as demonstrated by findings in Raman and infrared spectroscopies. However, the mechanism responsible for this charge transfer interaction has remained unclear at the microscopic level. Generally, it is accepted that the dipole moment of adsorbed molecules plays a crucial role in determining the charge-transfer interaction between molecules and graphene. However, our findings clearly illustrate that the doping effect primarily depends on the reactivity of the constituent atoms in the adsorbed molecules rather than just their dipole moment. This has been illustrated by trapping various molecules at the graphene−substrate interface. Dopant molecules such as acetone (containing highly reactive oxygen atoms) promote adsorption across the entire graphene surface. In contrast, molecules with less reactive atoms, such as acetonitrile, tend to adsorb at the edges due to the presence of reactive dangling bonds. In the case of low-dipole moment molecules like toluene, there is a lack of substantial adsorption anywhere on the graphene surface. Observation of (i) the emergence of the Raman D peak exclusively at the edges for trapped molecules without reactive atoms and throughout the entire basal plane for those with reactive atoms, and (ii) variations in the density of attached molecules (with and without reactive atoms) to graphene with their respective dipole moments provides compelling evidence to support our claim. Additionally, these observations were supported by first principle density functional calculations.

Keywords: graphene, doping, charge transfer, liquid phase exfoliation

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Authors: Xiaobo Wang, Zhen-Yu Chen

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Higher plasma total cholesterol (TC) and low-density lipoprotein cholesterol (LDL-C) are independent risk factors of cardiovascular disease while high-density lipoprotein cholesterol (HDL-C) is protective. Vitamin D is well-known for its regulatory role in calcium homeostasis. Its potential important role in cardiovascular disease has recently attracted much attention. This study was conducted to investigate effects of different dosage of calcitriol on plasma lipoprotein profile and the underlying mechanism. Sixty male Syrian Golden hamsters were randomly divided into 6 groups: no-cholesterol control (NCD), high-cholesterol control (HCD), groups with calcitriol supplementation at 10/20/40/80ng/kg body weight (CA, CB, CC, CD), respectively. Calcitriol in medium-chain triacylglycerol (MCT) oil was delivered to four experimental groups via oral gavage every other day, while NCD and HCD received MCT oil in the equivalent amount. NCD hamsters were fed with non-cholesterol diet while other five groups were maintained on diet containing 0.2% cholesterol to induce a hypercholesterolemic condition. The treatment lasts for 6 weeks followed by sample collection after hamsters sacrificed. Four experimental groups experienced a reduction in average food intake around 11% compared to HCD with slight decrease in body weight (not exceeding 10%). This reduction reflects on the deceased relative weights of testis, epididymal and perirenal adipose tissue in a dose-dependent manner. Plasma calcitriol levels were measured and was corresponding to oral gavage. At the end of week 6, lipoprotein profiles were improved with calcitriol supplementation with TC, non-HDL-C and plasma triglyceride (TG) decreased in a dose-dependent manner (TC: r=0.373, p=0.009, non-HDL-C: r=0.479, p=0.001, TG: r=0.405, p=0.004). Since HDL-C of four experiment groups showed no significant difference compared to HCD, the ratio of nHDL-C to HDL-C and HDL-C to TC had been restored in a dose-dependent manner. For hamsters receiving the highest level of calcitriol (80ng/kg) showed a reduction of TC by 11.5%, nHDL-C by 24.1% and TG by 31.25%. Little difference was found among six groups on the acetylcholine-induced endothelium-dependent relaxation or contraction of thoracic aorta. To summarize, calcitriol supplementation in hamster at maximum 80ng/kg body weight for 6 weeks lead to an overall improvement in plasma lipoprotein profile with decreased TC and TG level. The molecular mechanism of its effects is under investigation.

Keywords: cholesterol, vitamin D, calcitriol, hamster

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Authors: Bartłomiej K. Sołtysik, Agnieszka Guligowska, Łukasz Kroc, Małgorzata Pigłowska, Elizavetta Fife, Tomasz Kostka

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Introduction: Functional capacity is one of the basic determinants of health in older age. Functional capacity may be influenced by multiple disorders, including cardiovascular and metabolic diseases. Nevertheless, there is relatively little evidence regarding the association of functional status and cardiometabolic risk factors. Aim: The aim of this research is to check possible association between functional capacity and cardiovascular risk factor in a group of younger seniors. Materials and Methods: The study group consisted of 300 participants aged 60-65 years (50% were women). Total cholesterol (TC), triglycerides (TG), high density lipoprotein cholesterol (HDL-C), low density lipoprotein cholesterol (LDL-C), glucose, uric acid, body mass index (BMI), waist-to-height ratio (WHtR) and blood pressure were measured. Smoking status and physical activity level (by Seven Day Physical Activity Recall Questionnaire ) were analysed. Functional status was assessed with the Timed Up and Go (TUG) Test. The data were compared according to gender, and then separately for both sexes regarding prolonged TUG score (>7 s). The limit of significance was set at p≤0.05 for all analyses. Results: Women presented with higher serum lipids and longer TUG. Men had higher blood pressure, glucose, uric acid, the prevalence of hypertension and history of heart infarct. In women group, those with prolonged TUG displayed significantly higher obesity rate (BMI, WHTR), uric acid, hypertension and ischemic heart disease (IHD), but lower physical activity level, TC or LDL-C. Men with prolonged TUG were heavier smokers, had higher TG, lower HDL and presented with higher prevalence of diabetes and IHD. Discussion: This study shows association between functional status and risk profile of cardiometabolic disorders. In women, the relationship of lower functional status to cardiometabolic diseases may be mediated by overweight/obesity. In men, locomotor problems may be related to smoking. Higher education level may be considered as a protective factor regardless of gender.

Keywords: cardiovascular risk factors, functional capacity, TUG test, seniors

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Authors: Bozena Tyliszczak, Anna Drabczyk, Sonia Kudlacik-Kramarczyk, Agnieszka Sobczak-Kupiec

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Introduction: Nanomaterials become one of the leading materials in the synthesis of various compounds. This is a reason for the fact that nano-size materials exhibit other properties compared to their macroscopic equivalents. Such a change in size is reflected in a change in optical, electric or mechanical properties. Among nanomaterials, particular attention is currently directed into gold nanoparticles. They find application in a wide range of areas including cosmetology or pharmacy. Additionally, nanogold may be a component of modern wound dressings, which antibacterial activity is beneficial in the viewpoint of the wound healing process. Specific properties of this type of nanomaterials result in the fact that they may also be applied in cancer treatment. Studies on the development of new techniques of the delivery of drugs are currently an important research subject of many scientists. This is due to the fact that along with the development of such fields of science as medicine or pharmacy, the need for better and more effective methods of administering drugs is constantly growing. The solution may be the use of drug carriers. These are materials that combine with the active substance and lead it directly to the desired place. A role of such a carrier may be played by gold nanoparticles that are able to covalently bond with many organic substances. This allows the combination of nanoparticles with active substances. Therefore gold nanoparticles are widely used in the preparation of nanocomposites that may be used for medical purposes with special emphasis on drug delivery. Methodology: As part of the presented research, synthesis of composites was carried out. The mentioned composites consisted of the polymer matrix and gold nanoparticles that were introduced into the polymer network. The synthesis was conducted with the use of a crosslinking agent, and photoinitiator and the materials were obtained by means of the photopolymerization process. Next, incubation studies were conducted using selected liquids that simulated fluids are occurring in the human body. The study allows determining the biocompatibility of the tested composites in relation to selected environments. Next, the chemical structure of the composites was characterized as well as their sorption properties. Conclusions: Conducted research allowed for the preliminary characterization of prepared polymer composites containing gold nanoparticles in the viewpoint of their application for biomedical use. Tested materials were characterized by biocompatibility in tested environments. What is more, synthesized composites exhibited relatively high swelling capacity that is essential in the viewpoint of their potential application as drug carriers. During such an application, composite swells and at the same time releases from its interior introduced active substance; therefore, it is important to check the swelling ability of such material. Acknowledgements: The authors would like to thank The National Science Centre (Grant no: UMO - 2016/21/D/ST8/01697) for providing financial support to this project. This paper is based upon work from COST Action (CA18113), supported by COST (European Cooperation in Science and Technology).

Keywords: nanocomposites, gold nanoparticles, drug carriers, swelling properties

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Authors: Mehdi Homayouni, Karim Adinehvand, Bakhtiar Azadbakht

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In this study, we used Monte Carlo code (MCNP4C) that is a general method, for simulation, electron source and electric field, a disc source with 0.05 cm radius in direct of anode are used, radius of disc source show focal spot of X-ray tube that here is 0.05 cm. In this simulation, the anode is from tungsten with 18.9 g/cm3 density and angle of the anode is 18°. We simulated X-ray tube for 140 kv. For increasing of speed data acquisition, we use F5 tally. With determination the exact position of F5 tally in the program, outputs are acquired. In this spectrum the start point is about 0.02 Mev, the absorption edges are about 0.06 Mev and 0.07 Mev, and average energy is about 0.05 Mev.

Keywords: X-spectrum, simulation, Monte Carlo, tube

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Authors: Pranav Gunhal., Krish Jhurani

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This study tackles the significant computational challenge of predicting excited state dynamics in organic photovoltaic (OPV) materials—a pivotal factor in the performance of solar energy solutions. Time-dependent density functional theory (TDDFT), though effective, is computationally prohibitive for larger and more complex molecules. As a solution, the research explores the application of transformer neural networks, a type of artificial intelligence (AI) model known for its superior performance in natural language processing, to predict excited state dynamics in OPV materials. The methodology involves a two-fold process. First, the transformer model is trained on an extensive dataset comprising over 10,000 TDDFT calculations of excited state dynamics from a diverse set of OPV materials. Each training example includes a molecular structure and the corresponding TDDFT-calculated excited state lifetimes and key electronic transitions. Second, the trained model is tested on a separate set of molecules, and its predictions are rigorously compared to independent TDDFT calculations. The results indicate a remarkable degree of predictive accuracy. Specifically, for a test set of 1,000 OPV materials, the transformer model predicted excited state lifetimes with a mean absolute error of 0.15 picoseconds, a negligible deviation from TDDFT-calculated values. The model also correctly identified key electronic transitions contributing to the excited state dynamics in 92% of the test cases, signifying a substantial concordance with the results obtained via conventional quantum chemistry calculations. The practical integration of the transformer model with existing quantum chemistry software was also realized, demonstrating its potential as a powerful tool in the arsenal of materials scientists and chemists. The implementation of this AI model is estimated to reduce the computational cost of predicting excited state dynamics by two orders of magnitude compared to conventional TDDFT calculations. The successful utilization of transformer neural networks to accurately predict excited state dynamics provides an efficient computational pathway for the accelerated discovery and design of new OPV materials, potentially catalyzing advancements in the realm of sustainable energy solutions.

Keywords: transformer neural networks, organic photovoltaic materials, excited state dynamics, time-dependent density functional theory, predictive modeling

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Authors: Lotanna Ezeonu, Jason P. Robbins, Ziyu Tang, Xiaofang Yang, Bruce E. Koel, Simon G. Podkolzin

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The interaction of organic molecules with metal surfaces is of interest in numerous technological applications, such as catalysis, bone replacement, and biosensors. Acetic acid is one of the main products of bio-oils produced from the pyrolysis of hemicellulosic feedstocks. However, their high oxygen content makes them unsuitable for use as fuels. Hydrodeoxygenation is a proven technique for catalytic deoxygenation of bio-oils. An understanding of the energetics and control of the bond-breaking sequences of biomass-derived oxygenates on metal surfaces will enable a guided optimization of existing catalysts and the development of more active/selective processes for biomass transformations to fuels. Such investigations have been carried out with the aid of ultrahigh vacuum and its concomitant techniques. The high catalytic activity of platinum in biomass-derived oxygenate transformations has sparked a lot of interest. We herein exploit infrared reflection absorption spectroscopy(IRAS), temperature-programmed desorption(TPD), and density functional theory(DFT) to study the adsorption and decomposition of acetic acid on a Pt(111) surface, which was then compared with Ni(111), a model non-noble metal. We found that acetic acid adsorbs molecularly on the Pt(111) surface, interacting through the lone pair of electrons of one oxygen atomat 90 K. At 140 K, the molecular form is still predominant, with some dissociative adsorption (in the form of acetate and hydrogen). Annealing to 193 K led to complete dehydrogenation of molecular acetic acid species leaving adsorbed acetate. At 440 K, decomposition of the acetate species occurs via decarbonylation and decarboxylation as evidenced by desorption peaks for H₂,CO, CO₂ and CHX fragments (x=1, 2) in theTPD.The assignments for the experimental IR peaks were made using visualization of the DFT-calculated vibrational modes. The results showed that acetate adsorbs in a bridged bidentate (μ²η²(O,O)) configuration. The coexistence of linear and bridge bonded CO was also predicted by the DFT results. Similar molecular acid adsorption energy was predicted in the case of Ni(111) whereas a significant difference was found for acetate adsorption.

Keywords: acetic acid, platinum, nickel, infared-absorption spectrocopy, temperature programmed desorption, density functional theory

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Authors: Anjali G. Pillai, S. Chadrakaran

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The extensive amount of sludge generated throughout the world, as a part of water treatment works, have caused various social and economic issues, such as a demand on landfill spaces, increase in environmental pollution and raising the waste management cost. With growing social awareness about toxic incinerator emissions and the increasing concern over the disposal of sludge on the agricultural land, the recovery of sewage sludge as a building and construction raw material can be considered as an innovative approach to tackle the sludge disposal problem. The proposed work aims at studying the recycling ability of the sludge, generated from the water treatment process, by incorporating it into the fired clay brick units. The work involves initial study of the geotechnical characteristics of the brick-clay and the sludge. Chemical compatibility of both the materials will be analyzed by X-ray fluorescence technique. The variation in the strength aspects with varying proportions of sludge i.e. 10%, 20%, 30% and 40% in the sludge-clay mix will also be determined by the proctor density test. Based on the optimum moisture content, the sludge-clay bricks will be manufactured in a brick manufacturing plant and the modified brick units will be tested to determine the variation in compressive strength, bulk density, firing shrinkage, shrinkage loss and initial water absorption rate with respect to the conventional clay bricks. The results will be compared with the specifications given in Indian Standards to arrive at the potential use of the new bricks. The durability aspect will be studied by conducting the leachate analysis test using atomic adsorption spectrometry. The lightweight characteristics of the sludge modified bricks will be ascertained with the scanning electron microscope technique which will be indicative of the variation in pore structure with the increase in sludge content within the bricks. The work will determine the suitable proportion of the sludge – clay mix in the brick which can then be effectively implemented. The feasibility aspect of the work will be determined for commercial production of the units. The work involves providing a strategy for conversion of waste to resource. Moreover, it provides an alternative solution to the problem of growing scarcity of brick-clay for the manufacturing of fired clay bricks.

Keywords: eco-bricks, green construction material, sludge amended bricks, sludge disposal, waste management

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Authors: Ayat-Allah Bouramdane

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Since 2010, there have been sustained decreases in the unit costs of onshore wind energy and large increases in its deployment, varying widely across regions. In fact, the onshore wind production is affected by air density— because cold air is more dense and therefore more effective at producing wind power— and by wind speed—as wind turbines cannot operate in very low or extreme stormy winds. The wind speed is essentially affected by the surface friction or the roughness and other topographic features of the land, which slow down winds significantly over the continent. Hence, the identification of the most appropriate locations of onshore wind systems is crucial to maximize their energy output and therefore minimize their Levelized Cost of Electricity (LCOE). This study focuses on the preliminary assessment of onshore wind energy potential, in several areas in Morocco with a particular focus on the Dakhla city, by analyzing the diurnal and seasonal variability of wind speed for different hub heights, the frequency distribution of wind speed, the wind rose and the wind performance indicators such as wind power density, capacity factor, and LCOE. In addition to climate criterion, other criteria (i.e., topography, location, environment) were selected fromGeographic Referenced Information (GRI), reflecting different considerations. The impact of each criterion on the suitability map of onshore wind farms was identified using the Analytic Hierarchy Process (AHP). We find that the majority of suitable zones are located along the Atlantic Ocean and the Mediterranean Sea. We discuss the sensitivity of the onshore wind site suitability to different aspects such as the methodology—by comparing the Multi-Criteria Decision-Making (MCDM)-AHP results to the Mean-Variance Portfolio optimization framework—and the potential impact of climate change on this suitability map, and provide the final recommendations to the Moroccan energy strategy by analyzing if the actual Morocco's onshore wind installations are located within areas deemed suitable. This analysis may serve as a decision-making framework for cost-effective investment in onshore wind power in Morocco and to shape the future sustainable development of the Dakhla city.

Keywords: analytic hierarchy process (ahp), dakhla, geographic referenced information, morocco, multi-criteria decision-making, onshore wind, site suitability.

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Authors: Mina Naeini, Thomas A. Adams II

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Solid Oxide Fuel Cells (SOFCs) feature high electrical efficiency and generate substantial amounts of waste heat that make them suitable for integrated community energy systems (ICEs). By harvesting and distributing the waste heat through hot water pipelines, SOFCs can meet thermal demand of the communities. Therefore, they can replace traditional gas boilers and reduce greenhouse gas (GHG) emissions. Despite these advantages of SOFCs over competing power generation units, this technology has not been successfully commercialized in large-scale to replace traditional generators in ICEs. One reason is that SOFC performance deteriorates over long-term operation, which makes it difficult to find the proper sizing of the cells for a particular ICE system. In order to find the optimal sizing and operating conditions of SOFCs in a community, a proper knowledge of degradation mechanisms and effects of operating conditions on SOFCs long-time performance is required. The simplified SOFC models that exist in the current literature usually do not provide realistic results since they usually underestimate rate of performance drop by making too many assumptions or generalizations. In addition, some of these models have been obtained from experimental data by curve-fitting methods. Although these models are valid for the range of operating conditions in which experiments were conducted, they cannot be generalized to other conditions and so have limited use for most ICEs. In the present study, a general, detailed degradation-based model is proposed that predicts the performance of conventional SOFCs over a long period of time at different operating conditions. Conventional SOFCs are composed of Yttria Stabilized Zirconia (YSZ) as electrolyte, Ni-cermet anodes, and LaSr₁₋ₓMnₓO₃ (LSM) cathodes. The following degradation processes are considered in this model: oxidation and coarsening of nickel particles in the Ni-cermet anodes, changes in the pore radius in anode, electrolyte, and anode electrical conductivity degradation, and sulfur poisoning of the anode compartment. This model helps decision makers discover the optimal sizing and operation of the cells for a stable, efficient performance with the fewest assumptions. It is suitable for a wide variety of applications. Sulfur contamination of the anode compartment is an important cause of performance drop in cells supplied with hydrocarbon-based fuel sources. H₂S, which is often added to hydrocarbon fuels as an odorant, can diminish catalytic behavior of Ni-based anodes by lowering their electrochemical activity and hydrocarbon conversion properties. Therefore, the existing models in the literature for H₂-supplied SOFCs cannot be applied to hydrocarbon-fueled SOFCs as they only account for the electrochemical activity reduction. A regression model is developed in the current work for sulfur contamination of the SOFCs fed with hydrocarbon fuel sources. The model is developed as a function of current density and H₂S concentration in the fuel. To the best of authors' knowledge, it is the first model that accounts for impact of current density on sulfur poisoning of cells supplied with hydrocarbon-based fuels. Proposed model has wide validity over a range of parameters and is consistent across multiple studies by different independent groups. Simulations using the degradation-based model illustrated that SOFCs voltage drops significantly in the first 1500 hours of operation. After that, cells exhibit a slower degradation rate. The present analysis allowed us to discover the reason for various degradation rate values reported in literature for conventional SOFCs. In fact, the reason why literature reports very different degradation rates, is that literature is inconsistent in definition of how degradation rate is calculated. In the literature, the degradation rate has been calculated as the slope of voltage versus time plot with the unit of voltage drop percentage per 1000 hours operation. Due to the nonlinear profile of voltage over time, degradation rate magnitude depends on the magnitude of time steps selected to calculate the curve's slope. To avoid this issue, instantaneous rate of performance drop is used in the present work. According to a sensitivity analysis, the current density has the highest impact on degradation rate compared to other operating factors, while temperature and hydrogen partial pressure affect SOFCs performance less. The findings demonstrated that a cell running at lower current density performs better in long-term in terms of total average energy delivered per year, even though initially it generates less power than if it had a higher current density. This is because of the dominant and devastating impact of large current densities on the long-term performance of SOFCs, as explained by the model.

Keywords: degradation rate, long-term performance, optimal operation, solid oxide fuel cells, SOFCs

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Authors: Chih Yuan Chen, Chien Chon Chen, Jin-Shyong Lin

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The microstructure characterization of tempered nanocrystalline bainitic steel is investigated in the present study. It is found that two types of plastic relaxation, dislocation debris and nanotwin, occurs in the displacive transformation due to relatively low transformation temperature and high carbon content. Because most carbon atoms trap in the dislocation, high dislocation density can be sustained during the tempering process. More carbides only can be found in the high tempered temperature due to intense recovery progression.

Keywords: nanostructure bainitic steel, tempered, TEM, nano-twin, dislocation debris, accommodation

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Authors: I. Wiemann, N. Weiß, E. Schlücker, M. Wensing, A. Kölpin

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Chemical storage of hydrogen by liquid organic hydrogen carriers (LOHC) is a very promising alternative to compression or cryogenics. These carriers have high energy density and allow at the same time efficient and safe storage of hydrogen under ambient conditions and without leakage losses. Another benefit of LOHC is the possibility to transport it using already available infrastructure for transport of fossil fuels. Efficient use of LOHC is related to a precise process control, which requires a number of sensors in order to measure all relevant process parameters, for example, to measure the level of hydrogen loading of the carrier. The degree of loading is relevant for the energy content of the storage carrier and represents simultaneously the modification in chemical structure of the carrier molecules. This variation can be detected in different physical properties like viscosity, permittivity or density. Thereby, each degree of loading corresponds to different viscosity values. Conventional measurements currently use invasive viscosity measurements or near-line measurements to obtain quantitative information. Avoiding invasive measurements has several severe advantages. Efforts are currently taken to provide a precise, non-invasive measurement method with equal or higher precision of the obtained results. This study investigates a method for determination of the viscosity of LOHC. Since the viscosity can retroactively derived from the degree of loading, permittivity is a target parameter as it is a suitable for determining the hydrogenation degree. This research analyses the influence of common physical properties on permittivity. The permittivity measurement system is based on a cavity resonator, an electromagnetic resonant structure, whose resonation frequency depends on its dimensions as well as the permittivity of the medium inside. For known resonator dimensions, the resonation frequency directly characterizes the permittivity. In order to determine the dependency of the permittivity on temperature and flow velocity, an experimental setup with heating device and flow test bench was designed. By varying temperature in the range of 293,15 K -393,15 K and flow velocity up to 140 mm/s, corresponding changes in the resonation frequency were measured in the hundredths of the GHz range.

Keywords: liquid organic hydrogen carriers, measurement, permittivity, viscosity., temperature, flow process

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Authors: Svetlana Petlitckaia, Toussaint Barboni, Paul-Antoine Santoni

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Plastic is a revolutionary material. However, the pollution caused by plastics damages the environment, human health and the economy of different countries. It is important to find new ways to recycle and reuse plastic material. The use of waste materials as filler and as a matrix for composite materials is receiving increasing attention as an approach to increasing the economic value of streams. In this study, a new composite material based on high-density polyethylene (HDPE) and polypropylene (PP) wastes from bottle caps and cork powder from unused cork (virgin cork), which has a high capacity for thermal insulation, was developed. The composites were prepared with virgin and modified cork. The composite materials were obtained through twin-screw extrusion and injection molding. The composites were produced with proportions of 0 %, 5 %, 10 %, 15 %, and 20 % of cork powder in a polymer matrix with and without coupling agent and flame retardant. These composites were investigated in terms of mechanical, structural and thermal properties. The effect of cork fraction, particle size and the use of flame retardant on the properties of composites were investigated. The properties of samples elaborated with the polymer and the cork were compared to them with the coupling agent and commercial flame retardant. It was observed that the morphology of HDPE/cork and PP/cork composites revealed good distribution and dispersion of cork particles without agglomeration. The results showed that the addition of cork powder in the polymer matrix reduced the density of the composites. However, the incorporation of natural additives doesn’t have a significant effect on water adsorption. Regarding the mechanical properties, the value of tensile strength decreases with the addition of cork powder, ranging from 30 MPa to 19 MPa for PP composites and from 19 MPa to 17 MPa for HDPE composites. The value of thermal conductivity of composites HDPE/cork and PP/ cork is about 0.230 W/mK and 0.170 W/mK, respectively. Evaluation of the flammability of the composites was performed using a cone calorimeter. The results of thermal analysis and fire tests show that it is important to add flame retardants to improve fire resistance. The samples elaborated with the coupling agent and flame retardant have better mechanical properties and fire resistance. The feasibility of the composites based on cork and PP and HDPE wastes opens new ways of valorizing plastic waste and virgin cork. The formulation of composite materials must be optimized.

Keywords: composite materials, cork and polymer wastes, flammability, modificated cork

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Authors: Jiwuer Jilili, Ulrich Eckern, Udo Schwingenschlogl

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We present first principles results for the electronic, magnetic, and optical properties of the BiFeO3 /La2/3Sr1/3MnO3 heterostructure as obtained by spin polarized calculations using density functional theory. The electronic states of the heterostructure are compared to those of the bulk compounds. Structural relaxation turns out to have only a minor impact on the chemical bonding, even though the oxygen octahedra in La2/3Sr1/3MnO3 develop some distortions due to the interface strain. While a small charge transfer affects the heterointerfaces, our results demonstrate that the half-metallic character of La2/3Sr1/3MnO3 is fully maintained.

Keywords: BiFeO3, La2/3Sr1/3MnO3, superlattice, half-metallicity

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Authors: Amin Sahebnasagh, Karim Adinehvand, Bakhtiar Azadbakht

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In this study, we used Monte Carlo code (MCNP4C) that is a general method, for simulation, electron source and electric field, a disc source with 0.05 cm radius in direct of anode are used, radius of disc source show focal spot of x-ray tube that here is 0.05 cm. In this simulation, anode is from tungsten with 18.9 g/cm3 density and angle of anode is 180. we simulated x-ray tube for 140 kv. For increasing of speed data acquisition we use F5 tally. With determination the exact position of F5 tally in program, outputs are acquired. In this spectrum the start point is about 0.02 Mev, the absorption edges are about 0.06 Mev and 0.07 Mev and average energy is about 0.05 Mev.

Keywords: x-spectrum, simulation, Monte Carlo, MCNP4C code

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Authors: Shasha Lv, Zhengcao Li

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Due to the CMOS compatibility, silicon-based field emission (FE) devices as potential electron sources have attracted much attention. The geometrical arrangement and dimensional features of aligned silicon nanowires (SiNWs) have a determining influence on the FE properties. We discuss a multistep template replication process of Ag-assisted chemical etching combined with polystyrene (PS) spheres to fabricate highly periodic and well-aligned silicon nanowires, then their diameter, aspect ratio and density were further controlled via dry oxidation and post chemical treatment. The FE properties related to proximity and aspect ratio were systematically studied. A remarkable improvement of FE propertiy was observed with the average nanowires tip interspace increasing from 80 to 820 nm. On the basis of adjusting SiNWs dimensions and morphology, addition of a secondary material whose properties complement the SiNWs could yield a combined characteristic. Three different nanoheterostructures were fabricated to control the FE performance, they are: NiSi/Si core-shell structures, ZnO/Si nanotrees, and Graphene/SiNWs. We successfully fabricated the high-quality NiSi/Si heterostructured nanowires with excellent conformality. First, nickle nanoparticles were deposited onto SiNWs, then rapid thermal annealing process were utilized to form NiSi shell. In addition, we demonstrate a new and simple method for creating 3D nanotree-like ZnO/Si nanocomposites with a spatially branched hierarchical structure. Compared with the as-prepared SiNRs and ZnO NWs, the high-density ZnO NWs on SiNRs have exhibited predominant FE characteristics, and the FE enhancement factors were attributed to band bending effect and geometrical morphology. The FE efficiency from flat sheet structure of graphene is low. We discussed an effective approach towards full control over the diameter of uniform SiNWs to adjust the protrusions of large-scale graphene sheet deposited on SiNWs. The FE performance regarding the uniformity and dimensional control of graphene protrusions supported on SiNWs was systematically clarified. Therefore, the hybrid SiNWs/graphene structures with protrusions provide a promising class of field emission cathodes.

Keywords: field emission, silicon nanowires, heterostructures, controllable synthesis

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Authors: Mamert Mbonimpa, Ousseynou Kanteye, Élysée Tshibangu Ngabu, Rachid Amrou, Abdelkabir Maqsoud, Tikou Belem

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The management of mine wastes (waste rocks and tailings) containing sulphide minerals such as pyrite and pyrrhotite represents the main environmental challenge for the mining industry. Indeed, acid mine drainage (AMD) can be generated when these wastes are exposed to water and air. AMD is characterized by low pH and high concentrations of heavy metals, which are toxic to plants, animals, and humans. It affects the quality of the ecosystem through water and soil pollution. Different techniques involving soil materials can be used to control AMD generation, including impermeable covers (compacted clays) and oxygen barriers. The latter group includes covers with capillary barrier effects (CCBE), a multilayered cover that include the moisture retention layer playing the role of an oxygen barrier. Once AMD is produced at a mine site, it must be treated so that the final effluent at the mine site complies with regulations and can be discharged into the environment. Active neutralization with lime is one of the treatment methods used. This treatment produces sludge that is usually stored in sedimentation ponds. Other sludge management alternatives have been examined in recent years, including sludge co-disposal with tailings or waste rocks, disposal in underground mine excavations, and storage in technical landfill sites. Considering the ability of AMD neutralization sludge to maintain an alkaline to neutral pH for decades or even centuries, due to the excess alkalinity induced by residual lime within the sludge, valorization of sludge in specific applications could be an interesting management option. If done efficiently, the reuse of sludge could free up storage ponds and thus reduce the environmental impact. It should be noted that mixtures of sludge and soils could potentially constitute usable materials in CCBE for the rehabilitation of acid-generating mine sites, while sludge alone is not suitable for this purpose. The high sludge water content (up to 300%), even after sedimentation, can, however, constitute a geotechnical challenge. Adding lime to the mixtures can reduce the water content and improve the geotechnical properties. The objective of this paper is to investigate the impact of the sludge content (30, 40 and 50%) in sand-sludge mixtures (SSM) on their hydrogeotechnical properties (compaction, shrinkage behaviour, saturated hydraulic conductivity, and water retention curve). The impact of lime addition (dosages from 2% to 6%) on the moisture content, dry density after compaction and saturated hydraulic conductivity of SSM was also investigated. Results showed that sludge adding to sand significantly improves the saturated hydraulic conductivity and water retention capacity, but the shrinkage increased with sludge content. The dry density after compaction of lime-treated SSM increases with the lime dosage but remains lower than the optimal dry density of the untreated mixtures. The saturated hydraulic conductivity of lime-treated SSM after 24 hours of cure decreases by 3 orders of magnitude. Considering the hydrogeotechnical properties obtained with these mixtures, it would be possible to design CCBE whose moisture retention layer is made of SSM. Physical laboratory models confirmed the performance of such CCBE.

Keywords: mine waste, AMD neutralization sludge, sand-sludge mixture, hydrogeotechnical properties, mine site reclamation, CCBE

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Authors: Chetna Dhand, Venkatesh Mayandi, Silvia Marrero Diaz, Roger W. Beuerman, Seeram Ramakrishna, Rajamani Lakshminarayanan

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Sturdy Insect Cuticle Sclerotization, Incredible Substrate independent Mussel’s bioadhesion, Tanning of Leather are some of catechol(amine)s mediated natural processes. Chemical contemplation spots toward a mechanism instigated with the formation of the quinone moieties from the respective catechol(amine)s, via oxidation, followed by the nucleophilic addition of the amino acids/proteins/peptides to this quinone leads to the development of highly strong, cross-linked and water-resistant proteinacious structures. Inspired with this remarkable catechol(amine)s chemistry towards amino acids/proteins/peptides, we attempted to design highly stable and water-resistant antifungal wound dressing mats with exceptional durability using collagen (protein), dopamine (catecholamine) and antifungal drugs (Amphotericin B and Caspofungin) as the key materials. Electrospinning technique has been used to fabricate desired nanofibrous mat including Collagen (COLL), COLL/Dopamine (COLL/DP) and calcium incorporated COLL/DP (COLL-DP-Ca2+). The prepared protein-based scaffolds have been studied for their microscopic investigations (SEM, TEM, and AFM), structural analysis (FT-IR), mechanical properties, water wettability characteristics and aqueous stability. Biocompatibility of these scaffolds has been analyzed for dermal fibroblast cells using MTS assay, Cell TrackerTM Green CMFDA and confocal imaging. Being the winner sample, COLL-DP-Ca2+ scaffold has been selected for incorporating two antifungal drugs namely Caspofungin (Peptide based) and Amphotericin B (Non-Peptide based). Antifungal efficiency of the designed mats has been evaluated for eight diverse fungal strains employing different microbial assays including disc diffusion, cell-viability assay, time kill kinetics etc. To confirm the durability of these mats, in term of their antifungal activity, drug leaching studies has been performed and monitored using disc diffusion assay each day. Ex-vivo fungal infection model has also been developed and utilized to validate the antifungal efficacy of the designed wound dressings. Results clearly reveal dopamine mediated crosslinking within COLL-antifungal scaffolds that leads to the generation of highly stable, mechanical tough, biocompatible wound dressings having the zone of inhabitation of ≥ 2 cm for almost all the investigated fungal strains. Leaching studies and Ex-vivo model has confirmed the durability of these wound dressing for more than 3 weeks and certified their suitability for commercialization. A model has also been proposed to enlighten the chemical mechanism involved for the development of these antifungal wound dressings with exceptional robustness.

Keywords: catecholamine chemistry, electrospinning technique, antifungals, wound dressings, collagen

Procedia PDF Downloads 376

Authors: Zongmin Ma, Shaowen Zhang, Yueping Fu, Jun Tang, Yunbo Shi, Jun Liu

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Solid-state quantum sensors are attracting wide interest because of their high sensitivity at room temperature. In particular, spin properties of nitrogen–vacancy (NV) color centres in diamond make them outstanding sensors of magnetic fields, electric fields and temperature under ambient conditions. Much of the work on NV magnetic sensing has been done so as to achieve the smallest volume, high sensitivity of NV ensemble-based magnetometry using micro-cavity, light-trapping diamond waveguide (LTDW), nano-cantilevers combined with MEMS (Micro-Electronic-Mechanical System) techniques. Recently, frequency-modulated microwaves with continuous optical excitation method have been proposed to achieve high sensitivity of 6 μT/√Hz using individual NV centres at nanoscale. In this research, we built-up an experiment to measure static magnetic field through continuous wave optical excitation with frequency-modulated microwaves method under continuous illumination with green pump light at 532 nm, and bulk diamond sample with a high density of NV centers (1 ppm). The output of the confocal microscopy was collected by an objective (NA = 0.7) and detected by a high sensitivity photodetector. We design uniform and efficient excitation of the micro strip antenna, which is coupled well with the spin ensembles at 2.87 GHz for zero-field splitting of the NV centers. Output of the PD signal was sent to an LIA (Lock-In Amplifier) modulated signal, generated by the microwave source by IQ mixer. The detected signal is received by the photodetector, and the reference signal enters the lock-in amplifier to realize the open-loop detection of the NV atomic magnetometer. We can plot ODMR spectra under continuous-wave (CW) microwave. Due to the high sensitivity of the lock-in amplifier, the minimum detectable value of the voltage can be measured, and the minimum detectable frequency can be made by the minimum and slope of the voltage. The magnetic field sensitivity can be derived from η = δB√T corresponds to a 10 nT minimum detectable shift in the magnetic field. Further, frequency analysis of the noise in the system indicates that at 10Hz the sensitivity less than 10 nT/√Hz.

Keywords: nitrogen-vacancy (NV) centers, frequency-modulated microwaves, magnetic field sensitivity, noise density

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Authors: Chabungbam Niranjit Khuman, Makarand Madhao Ghangrekar, Arunabha Mitra

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The cost of aeration is one of the limiting factors in the upscaling of microbial fuel cells (MFC) for field-scale applications. Wetland macrophytes have the ability to release oxygen into the water to maintain aerobic conditions in their root zone. In this experiment, the efficacy of rhizospheric oxygen release of wetland macrophytes as a source of oxygen in the cathodic chamber of MFC was conducted. The experiment was conducted in an MFC consisting of a three-liter anodic chamber made of ceramic cylinder and a 27 L cathodic chamber. Untreated carbon felts were used as electrodes (i.e., anode and cathode) and connected to an external load of 100 Ω using stainless steel wire. Wetland macrophytes (Canna indica) were grown in the cathodic chamber of the MFC in a hydroponic fashion using a styrofoam sheet (termed as macrophytes assisted-microbial fuel cell, M-MFC). The catholyte (i.e., water) in the M-MFC had negligible contact with atmospheric air due to the styrofoam sheet used for maintaining the hydroponic condition. There was no mixing of the catholyte in the M-MFC. Sucrose based synthetic wastewater having chemical oxygen demand (COD) of 3000 mg/L was fed into the anodic chamber of the MFC in fed-batch mode with a liquid retention time of four days. The C. indica thrived well throughout the duration of the experiment without much care. The average dissolved oxygen (DO) concentration and pH value in the M-MFC were 3.25 mg/L and 7.07, respectively, in the catholyte. Since the catholyte was not in contact with air, the DO in the catholyte might be considered as solely liberated from the rhizospheric oxygen release of C. indica. The maximum COD removal efficiency of M-MFC observed during the experiment was 76.9%. The inadequacy of terminal electron acceptor in the cathodic chamber in M-MFC might have hampered the electron transfer, which in turn, led to slower specific microbial activity, thereby resulting in lower COD removal efficiency than the traditional MFC with aerated catholyte. The average operating voltage (OV) and open-circuit voltage (OCV) of 294 mV and 594 mV, respectively, were observed in M-MFC. The maximum power density observed during polarization was 381 mW/m³, and the maximum sustainable power density observed during the experiment was 397 mW/m³ in M-MFC. The maximum normalized energy recovery and coulombic efficiency of 38.09 Wh/m³ and 1.27%, respectively, were observed. Therefore, it was evidenced that rhizospheric oxygen release of wetland macrophytes (C. indica) was capable of sustaining the cathodic reaction in MFC for field-scale applications.

Keywords: hydroponic, microbial fuel cell, rhizospheric oxygen release, wetland macrophytes

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Authors: Ece A. Irmak, Amdulla O. Mekhrabov, M. Vedat Akdeniz

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There is a growing interest in the modeling and simulation of magnetic nanoalloys by various computational methods. Magnetic crystalline/amorphous nanoparticles (NP) are interesting materials from both the applied and fundamental points of view, as their properties differ from those of bulk materials and are essential for advanced applications such as high-performance permanent magnets, high-density magnetic recording media, drug carriers, sensors in biomedical technology, etc. As an important magnetic material, Fe-Ni based nanoalloys have promising applications in the chemical industry (catalysis, battery), aerospace and stealth industry (radar absorbing material, jet engine alloys), magnetic biomedical applications (drug delivery, magnetic resonance imaging, biosensor) and computer hardware industry (data storage). The physical and chemical properties of the nanoalloys depend not only on the particle or crystallite size but also on composition and atomic ordering. Therefore, computer modeling is an essential tool to predict structural, electronic, magnetic and optical behavior at atomistic levels and consequently reduce the time for designing and development of new materials with novel/enhanced properties. Although first-principles quantum mechanical methods provide the most accurate results, they require huge computational effort to solve the Schrodinger equation for only a few tens of atoms. On the other hand, molecular dynamics method with appropriate empirical or semi-empirical inter-atomic potentials can give accurate results for the static and dynamic properties of larger systems in a short span of time. In this study, structural evolutions, magnetic and electronic properties of Fe-Ni based nanoalloys have been studied by using molecular dynamics (MD) method in Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) and Density Functional Theory (DFT) in the Vienna Ab initio Simulation Package (VASP). The effects of particle size (in 2-10 nm particle size range) and temperature (300-1500 K) on stability and structural evolutions of amorphous and crystalline Fe-Ni bulk/nanoalloys have been investigated by combining molecular dynamic (MD) simulation method with Embedded Atom Model (EAM). EAM is applicable for the Fe-Ni based bimetallic systems because it considers both the pairwise interatomic interaction potentials and electron densities. Structural evolution of Fe-Ni bulk and nanoparticles (NPs) have been studied by calculation of radial distribution functions (RDF), interatomic distances, coordination number, core-to-surface concentration profiles as well as Voronoi analysis and surface energy dependences on temperature and particle size. Moreover, spin-polarized DFT calculations were performed by using a plane-wave basis set with generalized gradient approximation (GGA) exchange and correlation effects in the VASP-MedeA package to predict magnetic and electronic properties of the Fe-Ni based alloys in bulk and nanostructured phases. The result of theoretical modeling and simulations for the structural evolutions, magnetic and electronic properties of Fe-Ni based nanostructured alloys were compared with experimental and other theoretical results published in the literature.

Keywords: density functional theory, embedded atom model, Fe-Ni systems, molecular dynamics, nanoalloys

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Authors: A. Shahsavar, Z. Jakub

Abstract:

Due to the outstanding properties of the 2D metal-organic frameworks (MOF), intensive computational and experimental studies have been done. However, the lack of fundamental studies of MOFs on the graphene backbone is observed. This work studies Fe and Ni as metal and tetracyanoquinodimethane (TCNQ) with a high electron affinity as an organic linker functionalized on graphene. Here we present DFT calculations results to unveil the electronic and magnetic properties of iron and nickel-TCNQ physisorbed on graphene. Adsorption and Fermi energies, structural, and magnetic properties will be reported. Our experimental observations prove Fe- and NiTCNQ@Gr/Ir(111) are thermally highly stable up to 500 and 250°C, respectively, making them promising materials for single-atom catalysts or high-density storage media.

Keywords: DFT, graphene, MTCNQ, self-assembly

Procedia PDF Downloads 132