Search results for: solid electrolyte interphase film
835 Optimization the Conditions of Electrophoretic Deposition Fabrication of Graphene-Based Electrode to Consider Applications in Electro-Optical Sensors
Authors: Sepehr Lajevardi Esfahani, Shohre Rouhani, Zahra Ranjbar
Abstract:
Graphene has gained much attention owing to its unique optical and electrical properties. Charge carriers in graphene sheets (GS) carry out a linear dispersion relation near the Fermi energy and behave as massless Dirac fermions resulting in unusual attributes such as the quantum Hall effect and ambipolar electric field effect. It also exhibits nondispersive transport characteristics with an extremely high electron mobility (15000 cm2/(Vs)) at room temperature. Recently, several progresses have been achieved in the fabrication of single- or multilayer GS for functional device applications in the fields of optoelectronic such as field-effect transistors ultrasensitive sensors and organic photovoltaic cells. In addition to device applications, graphene also can serve as reinforcement to enhance mechanical, thermal, or electrical properties of composite materials. Electrophoretic deposition (EPD) is an attractive method for development of various coatings and films. It readily applied to any powdered solid that forms a stable suspension. The deposition parameters were controlled in various thicknesses. In this study, the graphene electrodeposition conditions were optimized. The results were obtained from SEM, Ohm resistance measuring technique and AFM characteristic tests. The minimum sheet resistance of electrodeposited reduced graphene oxide layers is achieved at conditions of 2 V in 10 s and it is annealed at 200 °C for 1 minute.Keywords: electrophoretic deposition (EPD), graphene oxide (GO), electrical conductivity, electro-optical devices
Procedia PDF Downloads 180834 Recycling of Sewage Sludge Ash (SSA) as Construction Material
Authors: Z. Chen, C. S. Poon
Abstract:
In Hong Kong, about 1,000 tonnes of sewage sludge were produced every day in 2014 representing a major fraction of the total solid municipal waste. Traditionally, sewage sludge is disposed of at landfills. This disposal method causes environmental issues and uses up precious space in landfills which are becoming saturated one by one. To tackle the disposal problem, Hong Kong government has just built a sewage sludge incinerator. Through incineration the volume of waste can be reduced up to 90% by converting sewage sludge into ash. Whilst sewage sludge ash (SSA) still needs to be disposed of at landfills, research has been conducted at the Hong Kong Polytechnic University on using SSA to substitute cement for the production of construction materials. Results demonstrated that SSA contained many open and isolated pores and thus can reduce the cement dilution effect resulting in only slight decrease in the flexural and compressive strengths of cement mortar. The incorporation of SSA in cement mortar can be up to 20% of the binder, without too much worry about adverse effect on strength development of mortar. There was some enhancement in strength using ground SSA in comparison to the original SSA. The original SSA shortened the relative initial setting time of cement paste but ground SSA caused slight delay in the setting of cement paste. The research also found that increasing the percentage of SSA lead to decreasing workability of cement mortar with the same water/binder ratio, and ground SSA was beneficial to workability although grinding increased the surface area of SSA. This paper summarizes the major findings of the research.Keywords: cement replacement, construction material, sewage sludge ash, waste recycling
Procedia PDF Downloads 387833 Synthesis, Structural and Vibrational Studies of a New Lacunar Apatite: LIPB2CA2(PO4)3
Authors: A. Chari, A. El Bouari, B. Orayech, A. Faik, J. M. Igartua
Abstract:
The phosphate is a natural resource of great importance in Morocco. In order to exploit this wealth, synthesis and studies of new a material based phosphate, were carried out. The apatite structure present o lot of characteristics, One of the main characteristics is to allow large and various substitutions for both cations and anions. Beside their biological importance in hard tissue (bone and teeth), apatites have been extensively studied for their potential use as fluorescent lamp phosphors or laser host materials.The apatite have interesting possible application fields such as in medicine as materials of bone filling, coating of dental implants, agro chemicals as artificial fertilizers. The LiPb2Ca2(PO4)3 was synthesized by the solid-state method, its crystal structure was investigated by Rietveld analysis using XRPD data. This material crystallizes with a structure of lacunar apatite anion deficit. The LiPb2Ca2(PO4)3 is hexagonal apatite at room temperature, adopting the space group P63/m (ITA No. 176), Rietveld refinements showed that the site 4f is shared by three cations Ca, Pb and Li. While the 6h is occupied by the Pb and Li cations. The structure can be described as built up from the PO4 tetrahedra and the sixfold coordination cavities, which delimit hexagonal tunnels along the c-axis direction. These tunnels are linked by the cations occupying the 4 f sites. Raman and Infrared spectroscopy analyses were carried out. The observed frequencies were assigned and discussed on the basis of unit-cell group analysis and by comparison to other apatite-type materials.Keywords: apatite, Lacunar, crystal structure, Rietveldmethod, LiPb2Ca2(PO4)3, Phase transition
Procedia PDF Downloads 399832 Feasibility Study of Friction Stir Welding Application for Kevlar Material
Authors: Ahmet Taşan, Süha Tirkeş, Yavuz Öztürk, Zafer Bingül
Abstract:
Friction stir welding (FSW) is a joining process in the solid state, which eliminates problems associated with the material melting and solidification, such as cracks, residual stresses and distortions generated during conventional welding. Among the most important advantages of FSW are; easy automation, less distortion, lower residual stress and good mechanical properties in the joining region. FSW is a recent approach to metal joining and although originally intended for aluminum alloys, it is investigated in a variety of metallic materials. The basic concept of FSW is a rotating tool, made of non-consumable material, specially designed with a geometry consisting of a pin and a recess (shoulder). This tool is inserted as spinning on its axis at the adjoining edges of two sheets or plates to be joined and then it travels along the joining path line. The tool rotation axis defines an angle of inclination with which the components to be welded. This angle is used for receiving the material to be processed at the tool base and to promote the gradual forge effect imposed by the shoulder during the passage of the tool. This prevents the material plastic flow at the tool lateral, ensuring weld closure on the back of the pin. In this study, two 4 mm Kevlar® plates which were produced with the Kevlar® fabrics, are analyzed with COMSOL Multiphysics in order to investigate the weldability via FSW. Thereafter, some experimental investigation is done with an appropriate workbench in order to compare them with the analysis results.Keywords: analytical modeling, composite materials welding, friction stir welding, heat generation
Procedia PDF Downloads 155831 Media-Based Interventions to Influence English Language Learning: A Case of Bangladesh
Authors: Md. Mizanoor Rahman, Md. Zakir Hossain Talukder, M. Mahruf C. Shohel, Prithvi Shrestha
Abstract:
In Bangladesh, classroom practice and English Learning (EL) competencies acquired both by the teacher and learner in primary and secondary schools are still very weak. Therefore, English is the most commonly failed examination subject at the school level; in addition, there are severe problems in communicative English by the Bangladeshi nationals– this has been characterized as a constraint to economic development. Job applicants and employees often lack English language skills necessary to work effectively. As a result; both government and its international development partners such as DFID, UNESCO, and CIDA have been very active to uplift the quality of the English language learning and implementing projects with innovative approaches. Recently; the economy has been increasing and in line with this, the technology has been deployed in English learning to improve reading, writing, speaking and listening skills. Young Bangladeshi creative, from a variety of backgrounds including film, animation, photography, and digital media are being trained to develop ideas for English Language Teaching (ELT) media. They are being motivated to develop a wide range of ideas for low cost English learning media products. English Language education policy in Bangladesh supports communicative language teaching practices and accordingly, actors have been influencing curriculum, textbook, deployment of technology and assessment changes supporting communicative ELT. The various projects are also being implemented to reform the curriculum, revise the textbook and adjust the assessment mechanism so that the country can increase in proficiency in communicative English among the population. At present; the numbers of teachers, students and adult learners classified at higher levels of proficiency because of deployment of technology and motivation for learning and using English among school population of Bangladesh. The current paper discusses the various interventions in Bangladesh with appropriate media to improve the competencies of the ELT among population.Keywords: English learning, technology, education, psychological sciences
Procedia PDF Downloads 409830 Bio-Nano Mask: Antivirus and Antimicrobial Mouth Mask Coating with Nano-TiO2 and Anthocyanin Utilization as an Effective Solution of High ARI Patients in Riau
Authors: Annisa Ulfah Pristya, Andi Setiawan
Abstract:
Indonesia placed in sixth rank total Acute Respiratory Infection (ARI) patient in the world and Riau as one of the province with the highest number of people with respiratory infection in Indonesia reached 37 thousand people. Usually society using a mask as prevention action. Unfortunately the commercial mouth mask only can work maximum for 4 hours and the pores are too large to filter out microorganisms and viruses carried by infectious droplets nucleated 1-5 μm. On the other hand, Indonesia is rich with Titanium dioxide (TiO2) and purple sweet potato anthocyanin pigment. Therefore, offered Bio-nano-mask which is a antimicrobial and antiviral mouth mask with Nano-TiO2 coating and purple sweet potato anthocyanins utilization as an effective solution to high ARI patients in Riau, which has the advantage of the mask surface can’t be attached by infectious droplets, self-cleaning and have anthocyanins biosensors that give visual response can be understood easily by the general public in the form of a mask color change from blue/purple to pink when acid levels increase. Acid level is an indicator of microorganisms accumulation in the mouth and surrounding areas. Bio-nano mask making process begins with the preparation (design, Nano-TiO2 liquid preparation, anthocyanins biosensors manufacture) and then superimposing the Nano-TiO2 on the outer surface of spunbond color using a sprayer, then superimposing anthocyanins biosensors film on the Meltdown surface, making bio nano-mask and it pack. Bio-nano mask has the advantage is effectively preventing pathogenic microorganisms and infectious droplets and has accumulated indicator microorganisms that color changes which easily observed by the common people though.Keywords: anthocyanins, ARI, nano-TiO2 liquid, self cleaning
Procedia PDF Downloads 561829 Comparison of the Effects of Continuous Flow Microwave Pre-Treatment with Different Intensities on the Anaerobic Digestion of Sewage Sludge for Sustainable Energy Recovery from Sewage Treatment Plant
Authors: D. Hephzibah, P. Kumaran, N. M. Saifuddin
Abstract:
Anaerobic digestion is a well-known technique for sustainable energy recovery from sewage sludge. However, sewage sludge digestion is restricted due to certain factors. Pre-treatment methods have been established in various publications as a promising technique to improve the digestibility of the sewage sludge and to enhance the biogas generated which can be used for energy recovery. In this study, continuous flow microwave (MW) pre-treatment with different intensities were compared by using 5 L semi-continuous digesters at a hydraulic retention time of 27 days. We focused on the effects of MW at different intensities on the sludge solubilization, sludge digestibility, and biogas production of the untreated and MW pre-treated sludge. The MW pre-treatment demonstrated an increase in the ratio of soluble chemical oxygen demand to total chemical oxygen demand (sCOD/tCOD) and volatile fatty acid (VFA) concentration. Besides that, the total volatile solid (TVS) removal efficiency and tCOD removal efficiency also increased during the digestion of the MW pre-treated sewage sludge compared to the untreated sewage sludge. Furthermore, the biogas yield also subsequently increases due to the pre-treatment effect. A higher MW power level and irradiation time generally enhanced the biogas generation which has potential for sustainable energy recovery from sewage treatment plant. However, the net energy balance tabulation shows that the MW pre-treatment leads to negative net energy production.Keywords: anaerobic digestion, biogas, microwave pre-treatment, sewage sludge
Procedia PDF Downloads 311828 Steam Reforming of Acetic Acid over Microwave-Synthesized Ce0.75Zr0.25O2 Supported Ni Catalysts
Authors: Panumard Kaewmora, Thirasak Rirksomboon, Vissanu Meeyoo
Abstract:
Due to the globally growing demands of petroleum fuel and fossil fuels, the scarcity or even depletion of fossil fuel sources could be inevitable. Alternatively, the utilization of renewable sources, such as biomass, has become attractive to the community. Biomass can be converted into bio-oil by fast pyrolysis. In water phase of bio-oil, acetic acid which is one of its main components can be converted to hydrogen with high selectivity over effective catalysts in steam reforming process. Steam reforming of acetic acid as model compound has been intensively investigated for hydrogen production using various metal oxide supported nickel catalysts and yet they seem to be rapidly deactivated depending on the support utilized. A catalyst support such as Ce1-xZrxO2 mixed oxide was proposed for alleviating this problem with the anticipation of enhancing hydrogen yield. However, catalyst preparation methods play a significant role in catalytic activity and performance of the catalysts. In this work, Ce0.75Zr0.25O2 mixed oxide solid solution support was prepared by urea hydrolysis using microwave as heat source. After that nickel metal was incorporated at 15 wt% by incipient wetness impregnation method. The catalysts were characterized by several techniques including BET, XRD, H2-TPR, XRF, SEM, and TEM as well as tested for the steam reforming of acetic acid at various operating conditions. Preliminary results showed that a hydrogen yield of ca. 32% with a relatively high acetic conversion was attained at 650°C.Keywords: acetic acid, steam reforming, microwave, nickel, ceria, zirconia
Procedia PDF Downloads 169827 Enzymatic Saccharification of Dilute Alkaline Pre-treated Microalgal (Tetraselmis suecica) Biomass for Biobutanol Production
Authors: M. A. Kassim, R. Potumarthi, A. Tanksale, S. C. Srivatsa, S. Bhattacharya
Abstract:
Enzymatic saccharification of biomass for reducing sugar production is one of the crucial processes in biofuel production through biochemical conversion. In this study, enzymatic saccharification of dilute potassium hydroxide (KOH) pre-treated Tetraselmis suecica biomass was carried out by using cellulase enzyme obtained from Trichoderma longibrachiatum. Initially, the pre-treatment conditions were optimised by changing alkali reagent concentration, retention time for reaction, and temperature. The T. suecica biomass after pre-treatment was also characterized using Fourier Transform Infrared Spectra and Scanning Electron Microscope. These analyses revealed that the functional group such as acetyl and hydroxyl groups, structure and surface of T. suecica biomass were changed through pre-treatment, which is favourable for enzymatic saccharification process. Comparison of enzymatic saccharification of untreated and pre-treated microalgal biomass indicated that higher level of reducing sugar can be obtained from pre-treated T. suecica. Enzymatic saccharification of pre-treated T. suecica biomass was optimised by changing temperature, pH, and enzyme concentration to solid ratio ([E]/[S]). Highest conversion of carbohydrate into reducing sugar of 95% amounted to reducing sugar yield of 20 (wt%) from pre-treated T. suecica was obtained from saccharification, at temperature: 40°C, pH: 4.5 and [E]/[S] of 0.1 after 72 h of incubation. Hydrolysate obtained from enzymatic saccharification of pretreated T. suecica biomass was further fermented into biobutanol using Clostridium saccharoperbutyliticum as biocatalyst. The results from this study demonstrate a positive prospect of application of dilute alkaline pre-treatment to enhance enzymatic saccharification and biobutanol production from microalgal biomass.Keywords: microalgal biomass, enzymatic saccharification, biobutanol, fermentation
Procedia PDF Downloads 381826 Time and Cost Prediction Models for Language Classification Over a Large Corpus on Spark
Authors: Jairson Barbosa Rodrigues, Paulo Romero Martins Maciel, Germano Crispim Vasconcelos
Abstract:
This paper presents an investigation of the performance impacts regarding the variation of five factors (input data size, node number, cores, memory, and disks) when applying a distributed implementation of Naïve Bayes for text classification of a large Corpus on the Spark big data processing framework. Problem: The algorithm's performance depends on multiple factors, and knowing before-hand the effects of each factor becomes especially critical as hardware is priced by time slice in cloud environments. Objectives: To explain the functional relationship between factors and performance and to develop linear predictor models for time and cost. Methods: the solid statistical principles of Design of Experiments (DoE), particularly the randomized two-level fractional factorial design with replications. This research involved 48 real clusters with different hardware arrangements. The metrics were analyzed using linear models for screening, ranking, and measurement of each factor's impact. Results: Our findings include prediction models and show some non-intuitive results about the small influence of cores and the neutrality of memory and disks on total execution time, and the non-significant impact of data input scale on costs, although notably impacts the execution time.Keywords: big data, design of experiments, distributed machine learning, natural language processing, spark
Procedia PDF Downloads 110825 Gendering the Political Crisis in Hong Kong: A Cultural Analysis of Spectatorship on Marvel Superhero Movies in Hong Kong
Authors: Chi S. Lee
Abstract:
Marvel superhero movies have obtained its unprecedented popularity around the globe. It is a dominant narrative in current scholarship on superhero studies that the political trauma of America, such as attack of September 11, and the masculinity represented in superhero genre are symbolically connected in a way of remasculinization, a standardized plot that before becoming a superhero, a man has to overcome its trauma in his life. Through this standardized plot, American audience finds their pleasure in the spectatorship of equating this plot of remasculinization with the situation of America, rewriting their traumatic memory and resolving around the economic, social, political, and psychological instability of precarity in their own context. Shifting the context to Hong Kong, where Marvel superhero movies have been reaching its dominant status in the local film market, this analysis finds its limitation in explaining the connection between text and context. This article aims to retain this connection through investigation of the Hong Kong audience’s spectatorship. It is argued that the masculinity represented in Marvel superhero movies no longer fits into the stereotypical image of superhero, but presents itself in crisis. This crisis is resolved by the technological excess of the superpower, namely, technological remasculinization. The technological remasculinization offers a sense of futurity through which it is felt that this remasculinization can be achieved in the foreseeable future instead of remaining imaginary and fictional. In this way, the political crisis of Hong Kong is gendered as masculinity in crisis which is worth being remasculinized in the future. This gendering process is a historical product as the symbolic equation between politics and masculinity has for long been encoded in the colonial history of Hong Kong. In short, Marvel superhero’s masculinity offers a sense of masculine hope for the Hong Kong audiences to overcome the political crisis they confront in reality through a postponed identification with the superhero’s masculinity. After the discussion of the Hong Kong audience’s spectatorship on Marvel superhero movies with the insights casted by spectatorship theory, above idea is generated.Keywords: political crisis in Hong Kong, Marvel superhero movies, spectatorship, technological remasculinization
Procedia PDF Downloads 275824 Cup-Cage Construct for Treatment of Severe Acetabular Bone Loss in Revision Total Hip Arthroplasty: Midterm Clinical and Radiographic Outcomes
Authors: Faran Chaudhry, Anser Daud, Doris Braunstein, Oleg Safir, Allan Gross, Paul Kuzyk
Abstract:
Background: Acetabular reconstruction in the context of massive acetabular bone loss is challenging. In rare scenarios where the extent of bone loss precludes shell placement (cup-cage), reconstruction at our center consisted of a cage combined with highly porous metal augments. This study evaluates survivorship, complications, and functional outcomes using this technique. Methods: A total of 131 cup-cage implants (129 patients) were included in our retrospective review of revisions of total hip arthroplasty from January 2003 to January 2022. Among these cases, 100/131 (76.3%) were women, the mean age at surgery time was 68.7 years (range, 29.0 to 92.0; SD, 12.4), and the mean follow-up was 7.7 years (range, 0.02 to 20.3; SD, 5.1). Kaplan-Meier survivorship analysis was conducted with failure defined as revision surgery and/or failure of the cup-cage reconstruction. Results: A total of 30 implants (23%) reached the study endpoint involving all-cause revision. Overall survivorship was 74.8% at 10 years and 69.8% at 15 years. Reasons for revision included infection 12/131 (9.1%), dislocation 10/131 (7.6%), aseptic loosening of cup and/or cage 5/131 (3.8%), and aseptic loosening of the femoral stem 2/131 (1.5%). The mean LLD improved from 12.2 ± 15.9 mm to 3.9 ± 11.8 (p<0.05). The horizontal and vertical hip centres on plain film radiographs were significantly improved (p<0.05). Functionally, there was a decrease in the number of patients requiring the use of gait aids, with fewer patients (34, 25.9%) using a cane, walker, or wheelchair post-operatively compared to pre-operatively (58, 44%). There was a significant increase in the number of independent ambulators from 24 to 47 (36%). Conclusion: The cup-cage construct is a reliable treatment option for the treatment of various acetabular defects. There are favourable survivorship, clinical and radiographic outcomes, with a satisfactory complication rate.Keywords: revision total hip arthroplasty, acetabular defect, pelvic discontinuity, trabecular metal augment, cup-cage
Procedia PDF Downloads 60823 Lanthanum Fluoride with Embedded Silicon Nanocrystals: A Novel Material for Future Electronic Devices
Authors: Golam Saklayen, Sheikh Rashel al Ahmed, Ferdous Rahman, Ismail Abu Bakar
Abstract:
Investigation on Lanthanum Fluoride LaF3 layer embedding Silicon Nanocrystals (Si-NCs) fabricated using a novel one-step chemical method has been reported in this presentation. Application of this material has been tested for low-voltage operating non-volatile memory and Schottkey-junction solar cell. Colloidal solution of Si-NCs in hydrofluoric acid (HF) was prepared from meso-porous silicon by ultrasonic vibration (sonication). This solution prevents the Si-NCs to be oxidized. On a silicon (Si) substrate, LaCl3 solution in HCl is allowed to react with the colloidal solution of prepared Si-NCs. Since this solution contains HF, LaCl3 reacts with HF and produces LaF3 crystals that deposits on the silicon substrate as a layer embedding Si-NCs. This a novel single step chemical way of depositing LaF3 insulating layer embedding Si-NCs. The X-Ray diffraction of the deposited layer shows a polycrystalline LaF3 deposition on silicon. A non-stoichiometric LaF3 layer embedding Si-NCs was found by EDX analysis. The presence of Si-NCs was confirmed by SEM. FTIR spectroscopy of the deposited LaF3 powder also confirmed the presence of Si-NCs. The size of Si-NCs was found to be inversely proportional to the ultrasonic power. After depositing proper contacts on the back of Si and LaF3, the devices have been tested as a non-volatile memory and solar cell. A memory window of 525 mV was obtained at a programming and erasing bias of 2V. The LaF3 films with Si NCs showed strong absorption and was also found to decrease optical transmittance than pure LaF3 film of same thickness. The I-V characteristics of the films showed a dependency on the incident light intensity where current changed under various light illumination. Experimental results show a lot of promise for Si-NCs-embedded LaF3 layer to be used as an insulating layer in MIS devices as well as an photoactive material in Schottkey junction solar cells.Keywords: silicon nanocrystals (Si NCs), LaF3, colloidal solution, Schottky junction solar cell
Procedia PDF Downloads 386822 Predicting of Hydrate Deposition in Loading and Offloading Flowlines of Marine CNG Systems
Authors: Esam I. Jassim
Abstract:
The main aim of this paper is to demonstrate the prediction of the model capability of predicting the nucleation process, the growth rate, and the deposition potential of second phase particles in gas flowlines. The primary objective of the research is to predict the risk hazards involved in the marine transportation of compressed natural gas. However, the proposed model can be equally used for other applications including production and transportation of natural gas in any high-pressure flow-line. The proposed model employs the following three main components to approach the problem: computational fluid dynamics (CFD) technique is used to configure the flow field; the nucleation model is developed and incorporated in the simulation to predict the incipient hydrate particles size and growth rate; and the deposition of the gas/particle flow is proposed using the concept of the particle deposition velocity. These components are integrated in a comprehended model to locate the hydrate deposition in natural gas flowlines. The present research is prepared to foresee the deposition location of solid particles that could occur in a real application in Compressed Natural Gas loading and offloading. A pipeline with 120 m length and different sizes carried a natural gas is taken in the study. The location of particle deposition formed as a result of restriction is determined based on the procedure mentioned earlier and the effect of water content and downstream pressure is studied. The critical flow speed that prevents such particle to accumulate in the certain pipe length is also addressed.Keywords: hydrate deposition, compressed natural gas, marine transportation, oceanography
Procedia PDF Downloads 480821 Evaluation of Strategies to Mitigate the Carbon Emissions from MSW: A Case Study
Authors: N. Anusree, P. Sughosh, G. L. Sivakumar Babu
Abstract:
Municipalities throughout the world are marred with serious issues related to the Municipal Solid Waste (MSW) collection, treatment, and safe disposal. While the Waste Management sector contributes around 3-9 % of the overall anthropogenic methane emission, measures towards mitigating these emissions are rarely given attention in developing countries. In the case of Bangalore, India, around 5680 tons of MSW is generated in a day, and its collection and treatment efficiency are around 90-95 % and 26.4 %, respectively. About 33.4 % of the waste collected is directly landfilled without any treatment, further aggravating the situation. The potential of reducing the emissions emanating from the MSW of Bangalore city without any severe consequences on the current MSW management practices is evaluated in this study. Three emission scenarios consisting of the baseline condition (current practices – Case-1), the application of biocovers for methane oxidation in the dumpsites (case-2), and the diversion of Organic Fraction of MSW (OFMSW) along with the application of biocovers (case-3) are evaluated and compared with each other. The emissions are calculated based on the aerobic and anaerobic stochiometric relations for the three scenarios. Laboratory scale column studies are carried out to determine the methane oxidation potential of three different biocover material (digested MBT (mechanically biologically treated) waste, Fresh MBT waste, and charcoal amended with fresh MBT waste). The results shown that around 40 % and 83 % reduction in carbon emissions can be achieved in case 3 and 2 in comparison to the baseline condition. The study clearly shows that with minor changes in the waste management practices, substantial reductions in the carbon emissions can be attained in Bangalore City.Keywords: MSW, biocover, composting, carbon emission
Procedia PDF Downloads 123820 Effect of Sodium Hydroxide on Geotechnical Properties of Soft Soil in Kathmandu Valley
Authors: Bal Deep Sharma, Suresh Ray Yadav
Abstract:
Local soils are often chosen due to their widespread availability and low cost. However, these soils typically have poor durability, which can lead to significant limitations in their use for construction. To address this issue, various soil stabilization techniques have been developed and used over the years. This study investigates the viability of employing the mineral polymerization (MIP) technique to stabilize black soils, intending to enhance their suitability for construction applications. This technique involves the microstructural transformation of certain clay minerals into solid and stable compounds exhibiting characteristics similar to hydroxy sodalite, feldspathoid, or zeolite. This transformation occurs through the action of an alkaline reactant at atmospheric pressure and low temperature. The soil sample was characterized using grain size distribution, Atterberg limit test, organic content test, and pH-value tests. The unconfined compressive strength of the soil specimens, prepared with varying percentages of sodium hydroxide as an additive and sand as a filler by weight, was determined at the optimum moisture content. The unconfined compressive strength of the specimens was tested under three different conditions: dry, wet, and cycling. The maximum unconfined compressive strengths were 77.568 kg/cm², 38.85 kg/cm², and 56.3 kg/cm² for the dry, wet, and cycling specimens, respectively, while the unconfined compressive strength of the untreated soil was 7.38 kg/cm². The minimum unconfined compressive strength of the wet and cycling specimens was greater than that of the untreated soil. Based on these findings, it can be concluded that these soils can be effectively used as construction material after treatment with sodium hydroxide.Keywords: soil stabilization technique, soft soil treatment, sodium hydroxide, unconfined compressive strength
Procedia PDF Downloads 70819 Catalytic Pyrolysis of Barley Straw for the Production of Fuels and Chemicals
Authors: Funda Ates
Abstract:
Primary energy sources, such as petroleum, coal and natural gas are principle responsible of world’s energy consumption. However, the rapid worldwide increase in the depletion of these energy sources is remarkable. In addition to this, they have damaging environmentally effect. Renewable energy sources are capable of providing a considerable fraction of World energy demand in this century. Biomass is one of the most abundant and utilized sources of renewable energy in the world. It can be converted into commercial fuels, suitable to substitute for fossil fuels. A high number of biomass types can be converted through thermochemical processes into solid, liquid or gaseous fuels. Pyrolysis is the thermal decomposition of biomass in the absence of air or oxygen. In this study, barley straw has been investigated as an alternative feedstock to obtain fuels and chemicals via pyrolysis in fixed-bed reactor. The influence of pyrolysis temperature in the range 450–750 °C as well as the catalyst effects on the products was investigated and the obtained results were compared. The results indicated that a maximum oil yield of 20.4% was obtained at a moderate temperature of 550 °C. Oil yield decreased by using catalyst. Pyrolysis oils were examined by using instrumental analysis and GC/MS. Analyses revealed that the pyrolysis oils were chemically very heterogeneous at all temperatures. It was determined that the most abundant compounds composing the bio-oil were phenolics. Catalyst decreased the reaction temperature. Most of the components obtained using a catalyst at moderate temperatures was close to those obtained at high temperatures without using a catalyst. Moreover, the use of a catalyst also decreased the amount of oxygenated compounds produced.Keywords: Barley straw, pyrolysis, catalyst, phenolics
Procedia PDF Downloads 218818 Critical Behaviour and Filed Dependence of Magnetic Entropy Change in K Doped Manganites Pr₀.₈Na₀.₂−ₓKₓMnO₃ (X = .10 And .15)
Authors: H. Ben Khlifa, W. Cheikhrouhou-Koubaa, A. Cheikhrouhou
Abstract:
The orthorhombic Pr₀.₈Na₀.₂−ₓKₓMnO₃ (x = 0.10 and 0.15) manganites are prepared by using the solid-state reaction at high temperatures. The critical exponents (β, γ, δ) are investigated through various techniques such as modified Arrott plot, Kouvel-Fisher method, and critical isotherm analysis based on the data of the magnetic measurements recorded around the Curie temperature. The critical exponents are derived from the magnetization data using the Kouvel-Fisher method, are found to be β = 0.32(4) and γ = 1.29(2) at TC ~ 123 K for x = 0.10 and β = 0.31(1) and γ = 1.25(2) at TC ~ 133 K for x = 0.15. The critical exponent values obtained for both samples are comparable to the values predicted by the 3D-Ising model and have also been verified by the scaling equation of state. Such results demonstrate the existence of ferromagnetic short-range order in our materials. The magnetic entropy changes of polycrystalline samples with a second-order phase transition are investigated. A large magnetic entropy change deduced from isothermal magnetization curves, is observed in our samples with a peak centered on their respective Curie temperatures (TC). The field dependence of the magnetic entropy changes are analyzed, which shows power-law dependence ΔSmax ≈ a(μ0 H)n at the transition temperature. The values of n obey the Curie Weiss law above the transition temperature. It is shown that for the investigated materials, the magnetic entropy change follows a master curve behavior. The rescaled magnetic entropy change curves for different applied fields collapse onto a single curve for both samples.Keywords: manganites, critical exponents, magnetization, magnetocaloric, master curve
Procedia PDF Downloads 161817 Non-Burn Treatment of Health Care Risk Waste
Authors: Jefrey Pilusa, Tumisang Seodigeng
Abstract:
This research discusses a South African case study for the potential of utilizing refuse-derived fuel (RDF) obtained from non-burn treatment of health care risk waste (HCRW) as potential feedstock for green energy production. This specific waste stream can be destroyed via non-burn treatment technology involving high-speed mechanical shredding followed by steam or chemical injection to disinfect the final product. The RDF obtained from this process is characterised by a low moisture, low ash, and high calorific value which means it can be potentially used as high-value solid fuel. Due to the raw feed of this RDF being classified as hazardous, the final RDF has been reported to be non-infectious and can blend with other combustible wastes such as rubber and plastic for waste to energy applications. This study evaluated non-burn treatment technology as a possible solution for on-site destruction of HCRW in South African private and public health care centres. Waste generation quantities were estimated based on the number of registered patient beds, theoretical bed occupancy. Time and motion study was conducted to evaluate the logistics viability of on-site treatment. Non-burn treatment technology for HCRW is a promising option for South Africa, and successful implementation of this method depends upon the initial capital investment, operational cost and environmental permitting of such technology; there are other influencing factors such as the size of the waste stream, product off-take price as well as product demand.Keywords: autoclave, disposal, fuel, incineration, medical waste
Procedia PDF Downloads 172816 Effect of Nanoparticle Addition in the Urea-Formaldehyde Resin on the Formaldehyde Emission from MDF
Authors: Sezen Gurdag, Ayse Ebru Akin
Abstract:
There is a growing concern all over the world on the health effect of the formaldehyde emission coming from the adhesive used in the MDF production. In this research, we investigated the effect of nanoparticle addition such as nanoclay and halloysite into urea-formadehyde resin on the total emitted formaldehyde from MDF plates produced using the resin modified as such. First, the curing behavior of the resin was studied by monitoring the pH, curing time, solid content, density and viscosity of the modified resin in comparison to the reference resin with no added nanoparticle. The dosing of the nanoparticle in the dry resin was kept at 1wt%, 3wt% or 5wt%. Consecutively, the resin was used in the production of 50X50 cm MDF samples using laboratory scale press line with full automation system. Modulus of elasticity, bending strength, internal bonding strength, water absorption were also measured in addition to the main interested parameter formaldehyde emission levels which is determined via spectrometric technique following an extraction procedure. Threshold values for nanoparticle dosing levels were determined to be 5wt% for both nanoparticles. However, the reinforcing behavior was observed to be occurring at different levels in comparison to the reference plates with each nanoparticle such that the level of reinforcement with nanoclay was shown to be more favorable than the addition of halloysite due to higher surface area available with the former. In relation, formaldehyde emission levels were observed to be following a similar trend where addition of 5wt% nanoclay into the urea-formaldehyde adhesive helped decrease the formaldehyde emission up to 40% whereas addition of halloysite at its threshold level demonstrated as the same level, i.e., 5wt%, produced an improvement of 18% only.Keywords: halloysite, nanoclay, fiberboard, urea-formaldehyde adhesive
Procedia PDF Downloads 150815 Modelling of Heat Transfer during Controlled Cooling of Thermo-Mechanically Treated Rebars Using Computational Fluid Dynamics Approach
Authors: Rohit Agarwal, Mrityunjay K. Singh, Soma Ghosh, Ramesh Shankar, Biswajit Ghosh, Vinay V. Mahashabde
Abstract:
Thermo-mechanical treatment (TMT) of rebars is a critical process to impart sufficient strength and ductility to rebar. TMT rebars are produced by the Tempcore process, involves an 'in-line' heat treatment in which hot rolled bar (temperature is around 1080°C) is passed through water boxes where it is quenched under high pressure water jets (temperature is around 25°C). The quenching rate dictates composite structure consisting (four non-homogenously distributed phases of rebar microstructure) pearlite-ferrite, bainite, and tempered martensite (from core to rim). The ferrite and pearlite phases present at core induce ductility to rebar while martensitic rim induces appropriate strength. The TMT process is difficult to model as it brings multitude of complex physics such as heat transfer, highly turbulent fluid flow, multicomponent and multiphase flow present in the control volume. Additionally the presence of film boiling regime (above Leidenfrost point) due to steam formation adds complexity to domain. A coupled heat transfer and fluid flow model based on computational fluid dynamics (CFD) has been developed at product technology division of Tata Steel, India which efficiently predicts temperature profile and percentage martensite rim thickness of rebar during quenching process. The model has been validated with 16 mm rolling of New Bar mill (NBM) plant of Tata Steel Limited, India. Furthermore, based on the scenario analyses, optimal configuration of nozzles was found which helped in subsequent increase in rolling speed.Keywords: boiling, critical heat flux, nozzles, thermo-mechanical treatment
Procedia PDF Downloads 204814 Cocrystal of Mesalamine for Enhancement of Its Biopharmaceutical Properties, Utilizing Supramolecular Chemistry Approach
Authors: Akshita Jindal, Renu Chadha, Maninder Karan
Abstract:
Supramolecular chemistry has gained recent eminence in a flurry of research documents demonstrating the formation of new crystalline forms with potentially advantageous characteristics. Mesalamine (5-amino salicylic acid) belongs to anti-inflammatory class of drugs, is used to treat ulcerative colitis and Crohn’s disease. Unfortunately, mesalamine suffer from poor solubility and therefore very low bioavailability. This work is focused on preparation and characterization of cocrystal of mesalamine with nicotinamide (MNIC) a coformer of GRAS status. Cocrystallisation was achieved by solvent drop grinding in stoichiometric ratio of 1:1 using acetonitrile as solvent and was characterized by various techniques including DSC (Differential Scanning Calorimetry), PXRD (X-ray Powder Diffraction), and FTIR (Fourier Transform Infrared Spectrometer). The co-crystal depicted single endothermic transitions (254°C) which were different from the melting peaks of both drug (288°C) and coformer (128°C) indicating the formation of a new solid phase. Different XRPD patterns and FTIR spectrums for the co-crystals from those of individual components confirms the formation of new phase. Enhancement in apparent solubility study and intrinsic dissolution study showed effectiveness of this cocrystal. Further improvement in pharmacokinetic profile has also been observed with 2 folds increase in bioavailability. To conclude, our results show that application of nicotinamide as a coformer is a viable approach towards the preparation of cocrystals of potential drug molecule having limited solubility.Keywords: cocrystal, mesalamine, nicotinamide, solvent drop grinding
Procedia PDF Downloads 164813 Development of a Biomaterial from Naturally Occurring Chloroapatite Mineral for Biomedical Applications
Authors: H. K. G. K. D. K. Hapuhinna, R. D. Gunaratne, H. M. J. C. Pitawala
Abstract:
Hydroxyapatite is a bioceramic which can be used for applications in orthopedics and dentistry due to its structural similarity with the mineral phase of mammalian bones and teeth. In this study, it was synthesized, chemically changing natural Eppawala chloroapatite mineral as a value-added product. Sol-gel approach and solid state sintering were used to synthesize products using diluted nitric acid, ethanol and calcium hydroxide under different conditions. Synthesized Eppawala hydroxyapatite powder was characterized using X-ray Fluorescence (XRF), X-ray Powder Diffraction (XRD), Fourier-transform Infrared Spectroscopy (FTIR), Scanning Electron Microscopy (SEM), Thermogravimetric Analysis (TGA) and Differential Scanning Calorimetry (DSC) in order to find out its composition, crystallinity, presence of functional groups, bonding type, surface morphology, microstructural features, and thermal dependence and stability, respectively. The XRD results reflected the formation of a hexagonal crystal structure of hydroxyapatite. Elementary composition and microstructural features of products were discussed based on the XRF and SEM results of the synthesized hydroxyapatite powder. TGA and DSC results of synthesized products showed high thermal stability and good material stability in nature. Also, FTIR spectroscopy results confirmed the formation of hydroxyapatite from apatite via the presence of hydroxyl groups. Those results coincided with the FTIR results of mammalian bones including human bones. The study concludes that there is a possibility of producing hydroxyapatite using commercially available Eppawala chloroapatite in Sri Lanka.Keywords: dentistry, Eppawala chlorapatite, hydroxyapatite, orthopedics
Procedia PDF Downloads 232812 Role of SiOx Interlayer on Lead Oxide Electrodeposited on Stainless Steel for Promoting Electrochemical Treatment of Wastewater Containing Textile Dye
Authors: Hanene Akrout, Ines Elaissaoui, Sabrina Grassini, Daniele Fulginiti, Latifa Bousselmi
Abstract:
The main objective of this work is to investigate the efficiency of depollution power related to PbO₂ layer deposited onto a stainless steel (SS) substrate with SiOx as interlayer. The elaborated electrode was used as anode for anodic oxidation of wastewater containing Amaranth dye, as recalcitrant organic pollutant model. SiOx interlayer was performed using Plasma Enhanced Chemical Vapor Deposition ‘PECVD’ in plasma fed with argon, oxygen, and tetraethoxysilane (TEOS, Si precursor) in different ratios, onto the SS substrate. PbO₂ layer was produced by pulsed electrodeposition on SS/SiOx. The morphological of different surfaces are depicted with Field Emission Scanning Electron Microscope (FESEM) and the composition of the lead oxide layer was investigated by X-Ray Diffractometry (XRD). The results showed that the SiOx interlayer with more rich oxygen content improved better the nucleation of β-PbO₂ form. Electrochemical Impedance Spectroscopy (EIS) measurements undertaken on different interfaces (at optimized conditions) revealed a decrease of Rfilm while CPE film increases for SiOx interlayer, characterized by a more inorganic nature and deposited in a plasma fed by higher O2-to-TEOS ratios. Quantitative determinations of the Amaranth dye degradation rate were performed in terms of colour and COD removals, reaching a 95% and an 80% respectively removal at pH = 2 in 300 min. Results proved the improvement of the degradation wastewater containing the amaranth dye. During the electrolysis, the Amaranth dye solution was sampled at 30 min intervals and analyzed by ‘High-performance Liquid Chromatography’ HPLC. The gradual degradation of the Amaranth dye confirmed by the decrease in UV absorption using the SS/SiOx(20:20:1)/PbO₂ anode, the reaction exhibited an apparent first-order kinetic for electrolysis time of 5 hours, with an initial rate constant of about 0.02 min⁻¹.Keywords: electrochemical treatment, PbO₂ anodes, COD removal, plasma
Procedia PDF Downloads 189811 Spinach Lipid Extract as an Alternative Flow Aid for Fat Suspensions
Authors: Nizaha Juhaida Mohamad, David Gray, Bettina Wolf
Abstract:
Chocolate is a material composite with a high fraction of solid particles dispersed in a fat phase largely composed of cocoa butter. Viscosity properties of chocolate can be manipulated by the amount of fat - increased levels of fat lead to lower viscosity. However, a high content of cocoa butter can increase the cost of the chocolate and instead surfactants are used to manipulate viscosity behaviour. Most commonly, lecithin and polyglycerol polyricinoleate (PGPR) are used. Lecithin is a natural lipid emulsifier which is based on phospholipids while PGPR is a chemically produced emulsifier which based on the long continuous chain of ricinoleic acid. Lecithin and PGPR act to lower the viscosity and yield stress, respectively. Recently, natural lipid emulsifiers based on galactolipid as the functional ingredient have become of interest. Spinach lipid is found to have a high amount of galactolipid, specifically MGDG and DGDG. The aim of this research is to explore the influence of spinach lipid in comparison with PGPR and lecithin on the rheological properties of sugar/oil suspensions which serve as chocolate model system. For that purpose, icing sugar was dispersed from 40%, 45% and 50% (w/w) in oil which has spinach lipid at concentrations from 0.1 – 0.7% (w/w). Based on viscosity at 40 s-1 and yield value reported as shear stress measured at 5 s-1, it was found that spinach lipid shows viscosity reducing and yield stress lowering effects comparable to lecithin and PGPR, respectively. This characteristic of spinach lipid demonstrates great potential for it to act as single natural lipid emulsifier in chocolate.Keywords: chocolate viscosity, lecithin, polyglycerol polyricinoleate (PGPR), spinach lipid
Procedia PDF Downloads 240810 Legal Aspects in Character Merchandising with Reference to Right to Image of Celebrities
Authors: W. R. M. Shehani Shanika
Abstract:
Selling goods and services using images, names and personalities of celebrities has become a common marketing strategy identified in modern physical and online markets. Two concepts called globalization and open economy have given numerous reasons to develop businesses to earn higher profits. Therefore, global market plus domestic markets in various countries have vigorously endorsing images of famous sport stars, film stars, singing stars and cartoon characters for the purpose of increasing demand for goods and services rendered by them. It has been evident that these trade strategies have become a threat to famous personalities in financially and personally. Right to the image is a basic human right which celebrities owned to avoid themselves from various commercial exploitations. In this respect, this paper aims to assess whether the law relating to character merchandising satisfactorily protects right to image of celebrities. However, celebrities can decide how much they receive for each representation to the general public. Simply they have exclusive right to decide monetary value for their image. But most commonly every country uses law relating to unfair competition to regulate matters arise thereof. Legal norms in unfair competition are not enough to protect image of celebrities. Therefore, celebrities must be able to avoid unauthorized use of their images for commercial purposes by fraudulent traders and getting unjustly enriched, as their images have economic value. They have the right for use their image for any commercial purpose and earn profits. Therefore it is high time to recognize right to image as a new dimension to be protected in the legal framework of character merchandising. Unfortunately, to the author’s best knowledge there are no any uniform, single international standard which recognizes right to the image of celebrities in the context of character merchandising. The paper identifies it as a controversial legal barrier faced by celebrities in the rapidly evolving marketplace. Finally, this library-based research concludes with proposals to ensure the right to image more broadly in the legal context of character merchandising.Keywords: brand endorsement, celebrity, character merchandising, intellectual property rights, right to image, unfair competition
Procedia PDF Downloads 135809 Estimation of Asphalt Pavement Surfaces Using Image Analysis Technique
Authors: Mohammad A. Khasawneh
Abstract:
Asphalt concrete pavements gradually lose their skid resistance causing safety problems especially under wet conditions and high driving speeds. In order to enact the actual field polishing and wearing process of asphalt pavement surfaces in a laboratory setting, several laboratory-scale accelerated polishing devices were developed by different agencies. To mimic the actual process, friction and texture measuring devices are needed to quantify surface deterioration at different polishing intervals that reflect different stages of the pavement life. The test could still be considered lengthy and to some extent labor-intensive. Therefore, there is a need to come up with another method that can assist in investigating the bituminous pavement surface characteristics in a practical and time-efficient test procedure. The purpose of this paper is to utilize a well-developed image analysis technique to characterize asphalt pavement surfaces without the need to use conventional friction and texture measuring devices in an attempt to shorten and simplify the polishing procedure in the lab. Promising findings showed the possibility of using image analysis in lieu of the labor-sensitive-variable-in-nature friction and texture measurements. It was found that the exposed aggregate surface area of asphalt specimens made from limestone and gravel aggregates produced solid evidence of the validity of this method in describing asphalt pavement surfaces. Image analysis results correlated well with the British Pendulum Numbers (BPN), Polish Values (PV) and Mean Texture Depth (MTD) values.Keywords: friction, image analysis, polishing, statistical analysis, texture
Procedia PDF Downloads 304808 A Follow up Study on Indoor 222Rn, 220Rn and Their Decay Product Concentrations in a Mineralized Zone of Himachal Pradesh, India
Authors: B. S. Bajwa, Parminder Singh, Prabhjot Singh, Surinder Singh, B. K. Sahoo, B. K. Sapra
Abstract:
A follow up study was taken up in a mineralized zone situated in Hamirpur district, Himachal Pradesh, India to investigate high values of radon concentration reported in past studies as well to update the old radon data based on bare SSNTD technique. In the present investigation, indoor radon, thoron and their decay products concentrations have been measured using the newly developed Radon-Thoron discriminating diffusion chamber with single entry face, direct radon and thoron progeny sensors (DRPS/DTPS) respectively. The measurements have been carried out in seventy five dwellings of fourteen different villages. Houses were selected taking into consideration of the past data as well as the type of houses such as mud, concrete, brick etc. It was observed that high values of earlier reported radon concentrations were mainly because of thoron interference in the Solid State Nuclear Track Detector (LR-115 type II) exposed in bare mode. Now, the average concentration values and the estimated annual inhalation dose in these villages have been found to be within the reference level as recommended by the ICRP. The annual average indoor radon and thoron concentrations observed in these dwellings have been found to vary from 44±12-157±73 Bq m-3 and 44±11-240±125 Bq m-3 respectively. The equilibrium equivalent concentrations of radon and thoron decay products have been observed to be in the range of 10-63 Bq m-3 and 1-5 Bq m-3 respectively.Keywords: radon, thoron, progeny concentration, dosimeter
Procedia PDF Downloads 450807 Influence of Sr(BO2)2 Doping on Superconducting Properties of (Bi,Pb)-2223 Phase
Authors: N. G. Margiani, I. G. Kvartskhava, G. A. Mumladze, Z. A. Adamia
Abstract:
Chemical doping with different elements and compounds at various amounts represents the most suitable approach to improve the superconducting properties of bismuth-based superconductors for technological applications. In this paper, the influence of partial substitution of Sr(BO2)2 for SrO on the phase formation kinetics and transport properties of (Bi,Pb)-2223 HTS has been studied for the first time. Samples with nominal composition Bi1.7Pb0.3Sr2-xCa2Cu3Oy[Sr(BO2)2]x, x=0, 0.0375, 0.075, 0.15, 0.25, were prepared by the standard solid state processing. The appropriate mixtures were calcined at 845 oC for 40 h. The resulting materials were pressed into pellets and annealed at 837 oC for 30 h in air. Superconducting properties of undoped (reference) and Sr(BO2)2-doped (Bi,Pb)-2223 compounds were investigated through X-ray diffraction (XRD), resistivity (ρ) and transport critical current density (Jc) measurements. The surface morphology changes in the prepared samples were examined by scanning electron microscope (SEM). XRD and Jc studies have shown that the low level Sr(BO2)2 doping (x=0.0375-0.075) to the Sr-site promotes the formation of high-Tc phase and leads to the enhancement of current carrying capacity in (Bi,Pb)-2223 HTS. The doped sample with x=0.0375 has the best performance compared to other prepared samples. The estimated volume fraction of (Bi,Pb)-2223 phase increases from ~25 % for reference specimen to ~70 % for x=0.0375. Moreover, strong increase in the self-field Jc value was observed for this dopant amount (Jc=340 A/cm2), compared to an undoped sample (Jc=110 A/cm2). Pronounced enhancement of superconducting properties of (Bi,Pb)-2223 superconductor can be attributed to the acceleration of high-Tc phase formation as well as the improvement of inter-grain connectivity by small amounts of Sr(BO2)2 dopant.Keywords: bismuth-based superconductor, critical current density, phase formation, Sr(BO₂)₂ doping
Procedia PDF Downloads 231806 Synthesis, Structural, Spectroscopic and Nonlinear Optical Properties of New Picolinate Complex of Manganese (II) Ion
Authors: Ömer Tamer, Davut Avcı, Yusuf Atalay
Abstract:
Novel picolinate complex of manganese(II) ion, [Mn(pic)2] [pic: picolinate or 2-pyridinecarboxylate], was prepared and fully characterized by single crystal X-ray structure determination. The manganese(II) complex was characterized by FT-IR, FT-Raman and UV–Vis spectroscopic techniques. The C=O, C=N and C=C stretching vibrations were found to be strong and simultaneously active in IR and spectra. In order to support these experimental techniques, density functional theory (DFT) calculations were performed at Gaussian 09W. Although the supramolecular interactions have some influences on the molecular geometry in solid state phase, the calculated data show that the predicted geometries can reproduce the structural parameters. The molecular modeling and calculations of IR, Raman and UV-vis spectra were performed by using DFT levels. Nonlinear optical (NLO) properties of synthesized complex were evaluated by the determining of dipole moment (µ), polarizability (α) and hyperpolarizability (β). Obtained results demonstrated that the manganese(II) complex is a good candidate for NLO material. Stability of the molecule arising from hyperconjugative interactions and charge delocalization was analyzed using natural bond orbital (NBO) analysis. The highest occupied and the lowest unoccupied molecular orbitals (HOMO and LUMO) which is also known the frontier molecular orbitals were simulated, and obtained energy gap confirmed that charge transfer occurs within manganese(II) complex. Molecular electrostatic potential (MEP) for synthesized manganese(II) complex displays the electrophilic and nucleophilic regions. From MEP, the the most negative region is located over carboxyl O atoms while positive region is located over H atoms.Keywords: DFT, picolinate, IR, Raman, nonlinear optic
Procedia PDF Downloads 494