Search results for: energy conservation in Qatar
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 9549

Search results for: energy conservation in Qatar

1689 Prediction of Product Size Distribution of a Vertical Stirred Mill Based on Breakage Kinetics

Authors: C. R. Danielle, S. Erik, T. Patrick, M. Hugh

Abstract:

In the last decade there has been an increase in demand for fine grinding due to the depletion of coarse-grained orebodies and an increase of processing fine disseminated minerals and complex orebodies. These ores have provided new challenges in concentrator design because fine and ultra-fine grinding is required to achieve acceptable recovery rates. Therefore, the correct design of a grinding circuit is important for minimizing unit costs and increasing product quality. The use of ball mills for grinding in fine size ranges is inefficient and, therefore, vertical stirred grinding mills are becoming increasingly popular in the mineral processing industry due to its already known high energy efficiency. This work presents a hypothesis of a methodology to predict the product size distribution of a vertical stirred mill using a Bond ball mill. The Population Balance Model (PBM) was used to empirically analyze the performance of a vertical mill and a Bond ball mill. The breakage parameters obtained for both grinding mills are compared to determine the possibility of predicting the product size distribution of a vertical mill based on the results obtained from the Bond ball mill. The biggest advantage of this methodology is that most of the minerals processing laboratories already have a Bond ball mill to perform the tests suggested in this study. Preliminary results show the possibility of predicting the performance of a laboratory vertical stirred mill using a Bond ball mill.

Keywords: bond ball mill, population balance model, product size distribution, vertical stirred mill

Procedia PDF Downloads 292
1688 Synthesis of New Bio-Based Solid Polymer Electrolyte Polyurethane-Liclo4 via Prepolymerization Method: Effect of NCO/OH Ratio on Their Chemical, Thermal Properties and Ionic Conductivity

Authors: C. S. Wong, K. H. Badri, N. Ataollahi, K. P. Law, M. S. Su’ait, N. I. Hassan

Abstract:

Novel bio-based polymer electrolyte was synthesized with LiClO4 as the main source of charge carrier. Initially, polyurethane-LiClO4 polymer electrolytes were synthesized via polymerization method with different NCO/OH ratios and labelled as PU1, PU2, PU3, and PU4. Subsequently, the chemical, thermal properties and ionic conductivity of the films produced were determined. Fourier transform infrared (FTIR) analysis indicates the co-ordination between Li+ ion and polyurethane in PU1 due to the greatest amount of hard segment of polyurethane in PU1 as proven by soxhlet analysis. The structures of polyurethanes were confirmed by 13 nuclear magnetic resonance spectroscopy (13C NMR) and FTIR spectroscopy. Differential scanning calorimetry (DSC) analysis indicates PU 1 has the highest glass transition temperature (Tg) corresponds to the most abundant urethane group which is the hard segment in PU1. Scanning electron microscopy (SEM) of the PU-LiClO4 shows the good miscibility between lithium salt and the polymer. The study found that PU1 possessed the greatest ionic conductivity (1.19 × 10-7 S.cm-1 at 298 K and 5.01 × 10-5 S.cm-1 at 373 K) and the lowest activation energy, Ea (0.32 eV) due to the greatest amount of hard segment formed in PU 1 induces the coordination between lithium ion and oxygen atom of carbonyl group in polyurethane. All the polyurethanes exhibited linear Arrhenius variations indicating ion transport via simple lithium ion hopping in polyurethane. This research proves the NCO content in polyurethane plays an important role in affecting the ionic conductivity of this polymer electrolyte.

Keywords: ionic conductivity, palm kernel oil-based monoester-OH, polyurethane, solid polymer electrolyte

Procedia PDF Downloads 426
1687 Properties of Biodiesel Produced by Enzymatic Transesterification of Lipids Extracted from Microalgae in Supercritical Carbon Dioxide Medium

Authors: Hanifa Taher, Sulaiman Al-Zuhair, Ali H. Al-Marzouqi, Yousef Haik, Mohammed Farid

Abstract:

Biodiesel, as an alternative renewable fuel, has been receiving increasing attention due to the limited supply of fossil fuels and the increasing need for energy. Microalgae is a promising source for lipids, which can be converted to biodiesel. The biodiesel production from microalgae lipids using lipase catalyzed reaction in supercritical CO2 medium has several advantages over conventional production processes. However, identifying the optimum microalgae lipid extraction and transesterification conditions is still a challenge. In this study, the lipids extracted from Scenedesmus sp. and their enzymatic transesterification using supercritical carbon dioxide have been investigated. The effect of extraction variables (temperature, pressure and solvent flow rate) and reaction variables (enzyme loading, incubation time, methanol to lipids molar ratio and temperature) were considered. Process parameters and their effects were studied using a full factorial analysis of both. Response Surface Methodology (RSM) and was used to determine the optimum conditions for the extraction and reaction steps. For extraction, the optimum conditions were 53 °C and 500 bar, whereas for the reaction the optimum conditions were 35% enzyme loading, 4 h reaction, 9:1 molar ratio and 50 oC. At these optimum conditions, the highest biodiesel production yield was found to be 82 %. The fuel properties of the produced biodiesel, at optimum reaction condition, were determined and compared to ASTM standards. The properties were found to comply with the limits, and showed a low glycerol content, without any separation step.

Keywords: biodiesel, lipase, supercritical CO2, standards

Procedia PDF Downloads 490
1686 Detection of Muscle Swelling Using the Cnts-Based Poc Wearable Strain Sensor

Authors: Nadeem Qaiser, Sherjeel Munsif Khan, Muhammad Mustafa Hussian, Vincent Tung

Abstract:

One of the emerging fields in the detection of chronic diseases is based on the point-of-care (POC) early monitoring of the symptoms and thus provides a state-of-the-art personalized healthcare system. Nowadays, wearable and flexible sensors are being used for analyzing sweat, glucose, blood pressure, and other skin conditions. However, localized jaw-bone swelling called parotid-swelling caused by some viruses has never been tracked before. To track physical motion or deformations, strain sensors, especially piezoresistive ones, are widely used. This work, for the first time, reports carbon nanotubes (CNTs)-based piezoresistive sensing patch that is highly flexible and stretchable and can record muscle deformations in real-time. The developed patch offers an excellent gauge factor for in-plane stretching and spatial expansion with low hysteresis. To calibrate the volumetric muscle expansion, we fabricated the pneumatic actuator that experienced volumetric expansion and thus redefined the gauge factor. Moreover, we employ a Bluetooth-low-energy system that can send information about muscle activity in real-time to a smartphone app. We utilized COMSOL calculations to reveal the mechanical robustness of the patch. The experiments showed the sensing patch's greater cyclability, making it a patch for personal healthcare and an excellent choice for monitoring the real-time POC monitoring of the human muscle swelling.

Keywords: piezoresistive strain sensor, FEM simulations, CNTs sensor, flexible

Procedia PDF Downloads 88
1685 Study and Solving High Complex Non-Linear Differential Equations Applied in the Engineering Field by Analytical New Approach AGM

Authors: Mohammadreza Akbari, Sara Akbari, Davood Domiri Ganji, Pooya Solimani, Reza Khalili

Abstract:

In this paper, three complicated nonlinear differential equations(PDE,ODE) in the field of engineering and non-vibration have been analyzed and solved completely by new method that we have named it Akbari-Ganji's Method (AGM) . As regards the previous published papers, investigating this kind of equations is a very hard task to do and the obtained solution is not accurate and reliable. This issue will be emerged after comparing the achieved solutions by Numerical Method. Based on the comparisons which have been made between the gained solutions by AGM and Numerical Method (Runge-Kutta 4th), it is possible to indicate that AGM can be successfully applied for various differential equations particularly for difficult ones. Furthermore, It is necessary to mention that a summary of the excellence of this method in comparison with the other approaches can be considered as follows: It is noteworthy that these results have been indicated that this approach is very effective and easy therefore it can be applied for other kinds of nonlinear equations, And also the reasons of selecting the mentioned method for solving differential equations in a wide variety of fields not only in vibrations but also in different fields of sciences such as fluid mechanics, solid mechanics, chemical engineering, etc. Therefore, a solution with high precision will be acquired. With regard to the afore-mentioned explanations, the process of solving nonlinear equation(s) will be very easy and convenient in comparison with the other methods. And also one of the important position that is explored in this paper is: Trigonometric and exponential terms in the differential equation (the method AGM) , is no need to use Taylor series Expansion to enhance the precision of the result.

Keywords: new method (AGM), complex non-linear partial differential equations, damping ratio, energy lost per cycle

Procedia PDF Downloads 469
1684 Evaluation and Selection of Elite Jatropha Genotypes for Biofuel

Authors: Bambang Heliyanto, Rully Dyah Purwati, Hasnam, Fadjry Djufry

Abstract:

Jatropha curcas L., a drought tolerant and monoecious perennial shrub, has received attention worldwide during the past decade. Realizing the facts, the Indonesian government has decided to option for Jatropha and palm oil for in country biofuel production. To support the program development of high yielding jatropha varieties is necessary. This paper reviews Jatropha improvement program in Indonesia using mass selection and hybrid development. To start with, at the end of 2005, in-country germplasm collection was mobilized to Lampung and Nusa Tenggara Barat (NTB) provinces and successfully collected 15 provenances/sub-provenances which serves as a base population for selection. A significant improvement has been achieved through a simple recurrent breeding selection during 2006 to 2007. Seed yield productivity increased more than double, from 0.36 to 0.97 ton dry seed per hectare during the first selection cycle (IP-1), and then increased to 2.2 ton per hectare during the second cycles (IP-2) in Lampung provenance. Similar result was also observed in NTB provenance. Seed yield productivity increased from 0.43 ton to 1 ton dry seed per hectare in the first cycle (IP-1), and then 1.9 ton in the second cycle (IP-2). In 2008, the population IP-3 resulted from the third cycle of selection have been identified which were capable of producing 2.2 to 2.4 ton seed yield per hectare. To improve the seed yield per hectare, jatropha hybrid varieties was developed involving superior provenances. As a result a Jatropha Energy Terbarukan (JET) variety-2 was released in 2017 with seed yield potential of 2.6 ton per hectare. The use of this high yielding genotypes for biofuel is discussed.

Keywords: Jatropha curcas, provenance, biofuel, improve population, hybrid

Procedia PDF Downloads 171
1683 Conditions of the Anaerobic Digestion of Biomass

Authors: N. Boontian

Abstract:

Biological conversion of biomass to methane has received increasing attention in recent years. Grasses have been explored for their potential anaerobic digestion to methane. In this review, extensive literature data have been tabulated and classified. The influences of several parameters on the potential of these feedstocks to produce methane are presented. Lignocellulosic biomass represents a mostly unused source for biogas and ethanol production. Many factors, including lignin content, crystallinity of cellulose, and particle size, limit the digestibility of the hemicellulose and cellulose present in the lignocellulosic biomass. Pretreatments have used to improve the digestibility of the lignocellulosic biomass. Each pretreatment has its own effects on cellulose, hemicellulose and lignin, the three main components of lignocellulosic biomass. Solid-state anaerobic digestion (SS-AD) generally occurs at solid concentrations higher than 15%. In contrast, liquid anaerobic digestion (AD) handles feedstocks with solid concentrations between 0.5% and 15%. Animal manure, sewage sludge, and food waste are generally treated by liquid AD, while organic fractions of municipal solid waste (OFMSW) and lignocellulosic biomass such as crop residues and energy crops can be processed through SS-AD. An increase in operating temperature can improve both the biogas yield and the production efficiency, other practices such as using AD digestate or leachate as an inoculant or decreasing the solid content may increase biogas yield but have negative impact on production efficiency. Focus is placed on substrate pretreatment in anaerobic digestion (AD) as a means of increasing biogas yields using today’s diversified substrate sources.

Keywords: anaerobic digestion, lignocellulosic biomass, methane production, optimization, pretreatment

Procedia PDF Downloads 379
1682 Wear Performance of SLM Fabricated 1.2709 Steel Nanocomposite Reinforced by TiC-WC for Mould and Tooling Applications

Authors: Daniel Ferreira, José M. Marques Oliveira, Filipe Oliveira

Abstract:

Wear phenomena is critical in injection moulding processes, causing failure of the components, and making the parts more expensive with an additional wasting time. When very abrasive materials are being injected inside the steel mould’s cavities, such as polymers reinforced with abrasive fibres, the consequences of the wear are more evident. Maraging steel (1.2709) is commonly employed in moulding components to resist in very aggressive injection conditions. In this work, the wear performance of the SLM produced 1.2709 maraging steel reinforced by ultrafine titanium and tungsten carbide (TiC-WC), was investigated using a pin-on-disk testing apparatus. A polypropylene reinforced with 40 wt.% fibreglass (PP40) disk, was used as the counterpart material. The wear tests were performed at 40 N constant load and 0.4 ms-1 sliding speed at room temperature and humidity conditions. The experimental results demonstrated that the wear rate in the 18Ni300-TiC-WC composite is lower than the unreinforced 18Ni300 matrix. The morphology and chemical composition of the worn surfaces was observed by 3D optical profilometry and scanning electron microscopy (SEM), respectively. The resulting debris, caused by friction, were also analysed by SEM and energy dispersive X-ray spectroscopy (EDS). Their morphology showed distinct shapes and sizes, which indicated that the wear mechanisms, may be different in maraging steel produced by casting and SLM. The coefficient of friction (COF) was recorded during the tests, which helped to elucidate the wear mechanisms involved.

Keywords: selective laser melting, nanocomposites, injection moulding, polypropylene with fibreglass

Procedia PDF Downloads 155
1681 Moral Identity and Moral Attentiveness as Predictors of Ethical Leadership in Financial Sector

Authors: Pilar Gamarra Gamarra, Michele Girotto

Abstract:

In the expanding field of leaders’ ethical behavior research, little attention has been paid to the association between finance leaders’ ethical traits (beyond personality) and ethical leadership, and more importantly, how these ethical characteristics can be predictors of ethical behavior at the leadership level in the financial sector. In this study, we tested a theoretical model based on uponsocial cognitive theory (Bandura, 1986) and the cognitive-developmental model (Piaget, 1932) to examine leaders’ moral identity and moral attentiveness as antecedents of ethical leadership. After the 2008 economic crisis, the marketplace has awakened to the potential dangers of unethical behavior. The unethical behavior of the leaders of the financial sector was identified as guilty of this economic catastrophe. For that reason, it seems increasingly prudent for organizations to have leaders who are cognitively inclined toward ethical behavior. This evidence suggests that moral attentiveness and moral identity is perhaps one way of identifying those kinds of leaders. For leaders who are morally attentive and have a high moral identity, themes of ethics interventions are consistent with their way of seeing the word. As a result, these leaders could become critical components of change in organizations and could provide the energy and skills necessary for these efforts to be successful. Ethical behavior of leader from the financial sector and marketing sectors must be joined to manage the change. In this study, a leader’s moral identity, leader’s moral attentiveness, and self-importance of Ethical Leadership are measured for financial and marketing leaders to be compared to determine the relationship between the three variables in each sector. Other conclusion related to gender, educational level or generation are obtained.

Keywords: ethical leadership, moral identity, moral attentiveness, financial leaders, marketing leaders, ethical behavior

Procedia PDF Downloads 175
1680 A Comprehensive Review of Artificial Intelligence Applications in Sustainable Building

Authors: Yazan Al-Kofahi, Jamal Alqawasmi.

Abstract:

In this study, a comprehensive literature review (SLR) was conducted, with the main goal of assessing the existing literature about how artificial intelligence (AI), machine learning (ML), deep learning (DL) models are used in sustainable architecture applications and issues including thermal comfort satisfaction, energy efficiency, cost prediction and many others issues. For this reason, the search strategy was initiated by using different databases, including Scopus, Springer and Google Scholar. The inclusion criteria were used by two research strings related to DL, ML and sustainable architecture. Moreover, the timeframe for the inclusion of the papers was open, even though most of the papers were conducted in the previous four years. As a paper filtration strategy, conferences and books were excluded from database search results. Using these inclusion and exclusion criteria, the search was conducted, and a sample of 59 papers was selected as the final included papers in the analysis. The data extraction phase was basically to extract the needed data from these papers, which were analyzed and correlated. The results of this SLR showed that there are many applications of ML and DL in Sustainable buildings, and that this topic is currently trendy. It was found that most of the papers focused their discussions on addressing Environmental Sustainability issues and factors using machine learning predictive models, with a particular emphasis on the use of Decision Tree algorithms. Moreover, it was found that the Random Forest repressor demonstrates strong performance across all feature selection groups in terms of cost prediction of the building as a machine-learning predictive model.

Keywords: machine learning, deep learning, artificial intelligence, sustainable building

Procedia PDF Downloads 67
1679 Biaxial Fatigue Specimen Design and Testing Rig Development

Authors: Ahmed H. Elkholy

Abstract:

An elastic analysis is developed to obtain the distribution of stresses, strains, bending moment and deformation for a thin hollow, variable thickness cylindrical specimen when subjected to different biaxial loadings. The specimen was subjected to a combination of internal pressure, axial tensile loading and external pressure. Several axial to circumferential stress ratios were investigated in detail. The analytical model was then validated using experimental results obtained from a test rig using several biaxial loadings. Based on the preliminary results obtained, the specimen was then modified geometrically to ensure uniform strain distribution through its wall thickness and along its gauge length. The new design of the specimen has a higher buckling strength and a maximum value of equivalent stress according to the maximum distortion energy theory. A cyclic function generator of the standard servo-controlled, electro-hydraulic testing machine is used to generate a specific signal shape (sine, square,…) at a certain frequency. The two independent controllers of the electronic circuit cause an independent movement to each servo-valve piston. The movement of each piston pressurizes the upper and lower sides of the actuators alternately. So, the specimen will be subjected to axial and diametral loads independent of each other. The hydraulic system has two different pressures: one pressure will be responsible for axial stress produced in the specimen and the other will be responsible for the tangential stress. Changing the two pressure ratios will change the stress ratios accordingly. The only restriction on the maximum stress obtained is the capacity of the testing system and specimen instability due to buckling.

Keywords: biaxial, fatigue, stress, testing

Procedia PDF Downloads 128
1678 The Performance Improvement of Solar Aided Power Generation System by Introducing the Second Solar Field

Authors: Junjie Wu, Hongjuan Hou, Eric Hu, Yongping Yang

Abstract:

Solar aided power generation (SAPG) technology has been proven as an efficient way to make use of solar energy for power generation purpose. In an SAPG plant, a solar field consisting of parabolic solar collectors is normally used to supply the solar heat in order to displace the high pressure/temperature extraction steam. To understand the performance of such a SAPG plant, a new simulation model was developed by the authors recently, in which the boiler was treated, as a series of heat exchangers unlike other previous models. Through the simulations using the new model, it was found the outlet properties of reheated steam, e.g. temperature, would decrease due to the introduction of the solar heat. The changes make the (lower stage) turbines work under off-design condition. As a result, the whole plant’s performance may not be optimal. In this paper, the second solar filed was proposed to increase the inlet temperature of steam to be reheated, in order to bring the outlet temperature of reheated steam back to the designed condition. A 600MW SAPG plant was simulated as a case study using the new model to understand the impact of the second solar field on the plant performance. It was found in the study, the 2nd solar field would improve the plant’s performance in terms of cycle efficiency and solar-to-electricity efficiency by 1.91% and 6.01%. The solar-generated electricity produced by per aperture area under the design condition was 187.96W/m2, which was 26.14% higher than the previous design.

Keywords: solar-aided power generation system, off-design performance, coal-saving performance, boiler modelling, integration schemes

Procedia PDF Downloads 290
1677 Numerical Study on Response of Polymer Electrolyte Fuel Cell (PEFCs) with Defects under Different Load Conditions

Authors: Muhammad Faizan Chinannai, Jaeseung Lee, Mohamed Hassan Gundu, Hyunchul Ju

Abstract:

Fuel cell is known to be an effective renewable energy resource which is commercializing in the present era. It is really important to know about the improvement in performance even when the system faces some defects. This study was carried out to analyze the performance of the Polymer electrolyte fuel cell (PEFCs) under different operating conditions such as current density, relative humidity and Pt loadings considering defects with load changes. The purpose of this study is to analyze the response of the fuel cell system with defects in Balance of Plants (BOPs) and catalyst layer (CL) degradation by maintaining the coolant flow rate as such to preserve the cell temperature at the required level. Multi-Scale Simulation of 3D two-phase PEFC model with coolant was carried out under different load conditions. For detailed analysis and performance comparison, extensive contours of temperature, current density, water content, and relative humidity are provided. The simulation results of the different cases are compared with the reference data. Hence the response of the fuel cell stack with defects in BOP and CL degradations can be analyzed by the temperature difference between the coolant outlet and membrane electrode assembly. The results showed that the Failure of the humidifier increases High-Frequency Resistance (HFR), air flow defects and CL degradation results in the non-uniformity of current density distribution and high cathode activation overpotential, respectively.

Keywords: PEM fuel cell, fuel cell modeling, performance analysis, BOP components, current density distribution, degradation

Procedia PDF Downloads 214
1676 Medical Nutritional Therapy in Human Immunodeficiency Virus Infection with Tuberculosis and Severe Malnutrition: A Case Report

Authors: Lista Andriyati, Nurpudji A Taslim

Abstract:

The human immunodeficiency virus (HIV) patients have potential nutritional and metabolic problems. HIV is a virus that attacks cells T helper and impairs the function of immune cells. Infected individuals gradually become immunodeficient, results in increased susceptibility to a wide range of infections such as tuberculosis (TB). Malnutrition has destructive effects on the immune system and host defense mechanisms. Effective and proper nutritional therapies are important to improve medical outcomes and quality of life, which is associated with functional improvement. A case of 38-years old man admitted to hospital with loss of consciousness and was diagnosed HIV infection and relapse lung TB with severe malnutrition, fever, oral candidiasis, anemia (6.3 g/dL), severe hypoalbuminemia (1.9 g/dL), severe hypokalemia (2.2 mmol/L), immune depletion (1085 /µL) and elevated liver enzyme (ALT 1198/AST 375 U/L). Nutritional intervention by giving 2300 kcal of energy, protein 2 g/IBW/day, carbohydrate 350 g, fat 104 g through enteral and parenteral nutrition. Supplementations administered are zinc, vitamin A, vitamin B1, vitamin B6, vitamin B12, vitamin C, vitamin D, and snakehead fish extract high content of protein albumin (Pujimin®). After 46 days, there are clinical and metabolic improvement in Hb (6.3 to 11.2 g/dL), potassium (2.2 to 3.4 mmol/L), albumin (1.9 to 2.3 g/dL), ALT 1198 to 47/AST 375 to 68 U/L) and improved awareness. In conclusion, nutritional therapy in HIV infection with adequate macronutrients and micronutrients fulfillment and immunonutrition is very important to avoid cachexia and to improve nutritional status and immune disfunction.

Keywords: HIV, hypoalbuminemia, malnutrition, tuberculosis

Procedia PDF Downloads 130
1675 Drastic Increase of Wave Dissipation within Metastructures Having Negative Stiffness Inclusions

Authors: D. Chronopoulos, I. Antoniadis, V. Spitas, D. Koulocheris, V. Polenta

Abstract:

A concept of a simple linear oscillator, incorporating a negative stiffness element is demonstrated to exhibit extraordinary damping properties. This oscillator shares the same overall (static) stiffness, the same mass and the same damping element with a reference classical linear SDOF oscillator. However, it differs from the original SDOF oscillator by appropriately redistributing the component spring stiffness elements and by re-allocating the damping element. Despite the fact that the proposed oscillator incorporates a negative stiffness element, it is designed to be both statically and dynamically stable. Once such an oscillator is optimally designed, it is shown to exhibit an extraordinary apparent damping ratio, which is even several orders of magnitude higher than that of the original SDOF system, especially in cases where the original damping of the SDOF system is low. This damping behavior is not a result of a novel additional extraordinary energy dissipation mechanism, but a result of the phase difference between the positive and the negative stiffness elastic forces, which is in turn a consequence of the proper re-distribution of the stiffness and the damper elements. This fact ensures that an adequate level of elastic forces exists throughout the entire frequency range, able to counteract the inertial and the excitation forces. Next, Acoustic or Phononic Meta-materials are considered, in which one atom is replaced by the concept of the above simple linear oscillator. The results indicate that not only the damping of the meta-material verifies and exceeds the one expected from the so-called "meta-damping" behavior, but also that the band gap of the meta-material can be significantly increased.

Keywords: wave propagation, periodic structures, wave damping, mechanical engineering

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1674 Pozzolanic Properties of Synthetic Zeolites as Materials Used for the Production of Building Materials

Authors: Joanna Styczen, Wojciech Franus

Abstract:

Currently, cement production reaches 3-6 Gt per year. The production of one ton of cement is associated with the emission of 0.5 to 1 ton of carbon dioxide into the atmosphere, which means that this process is responsible for 5% of global CO2 emissions. Simply improving the cement manufacturing process is not enough. An effective solution is the use of pozzolanic materials, which can partly replace clinker and thus reduce energy consumption, and emission of pollutants and give mortars the desired characteristics, shaping their microstructure. Pozzolanic additives modify the phase composition of cement, reducing the amount of portlandite and changing the CaO/SiO2 ratio in the C-S-H phase. Zeolites are a pozzolanic additive that is not commonly used. Three types of zeolites were synthesized in work: Na-A, sodalite and ZSM-5 (these zeolites come from three different structural groups). Zeolites were obtained by hydrothermal synthesis of fly ash in an aqueous NaOH solution. Then, the pozzolanicity of the obtained materials was assessed. The pozzolanic activity of the zeolites synthesized for testing was tested by chemical methods in accordance with the ASTM C 379-65 standard. The method consisted in determining the percentage content of active ingredients (soluble silicon oxide and aluminum).in alkaline solutions, i.e. those that are potentially reactive towards calcium hydroxide. The highest amount of active silica was found in zeolite ZSM-5 - 88.15%. The amount of active Al2O3 was small - 1%. The smallest pozzolanic activity was found in the Na-A zeolite (active SiO2 - 4.4%, and active Al2O3 - 2.52). The tests carried out using the XRD, SEM, XRF and textural tests showed that the obtained zeolites are characterized by high porosity, which makes them a valuable addition to mortars.

Keywords: pozzolanic properties, hydration, zeolite, alite

Procedia PDF Downloads 78
1673 The DAQ Debugger for iFDAQ of the COMPASS Experiment

Authors: Y. Bai, M. Bodlak, V. Frolov, S. Huber, V. Jary, I. Konorov, D. Levit, J. Novy, D. Steffen, O. Subrt, M. Virius

Abstract:

In general, state-of-the-art Data Acquisition Systems (DAQ) in high energy physics experiments must satisfy high requirements in terms of reliability, efficiency and data rate capability. This paper presents the development and deployment of a debugging tool named DAQ Debugger for the intelligent, FPGA-based Data Acquisition System (iFDAQ) of the COMPASS experiment at CERN. Utilizing a hardware event builder, the iFDAQ is designed to be able to readout data at the average maximum rate of 1.5 GB/s of the experiment. In complex softwares, such as the iFDAQ, having thousands of lines of code, the debugging process is absolutely essential to reveal all software issues. Unfortunately, conventional debugging of the iFDAQ is not possible during the real data taking. The DAQ Debugger is a tool for identifying a problem, isolating the source of the problem, and then either correcting the problem or determining a way to work around it. It provides the layer for an easy integration to any process and has no impact on the process performance. Based on handling of system signals, the DAQ Debugger represents an alternative to conventional debuggers provided by most integrated development environments. Whenever problem occurs, it generates reports containing all necessary information important for a deeper investigation and analysis. The DAQ Debugger was fully incorporated to all processes in the iFDAQ during the run 2016. It helped to reveal remaining software issues and improved significantly the stability of the system in comparison with the previous run. In the paper, we present the DAQ Debugger from several insights and discuss it in a detailed way.

Keywords: DAQ Debugger, data acquisition system, FPGA, system signals, Qt framework

Procedia PDF Downloads 284
1672 Molecular-Dynamics Study of H₂-C₃H₈-Hydrate Dissociation: Non-Equilibrium Analysis

Authors: Mohammad Reza Ghaani, Niall English

Abstract:

Hydrogen is looked upon as the next-generation clean-energy carrier; the search for an efficient material and method for storing hydrogen has been, and is, pursued relentlessly. Clathrate hydrates are inclusion compounds wherein guest gas molecules like hydrogen are trapped in a host water-lattice framework. These types of materials can be categorised as potentially attractive hosting environments for physical hydrogen storage (i.e., no chemical reaction upon storage). Non-equilibrium molecular dynamics (NEMD) simulations have been performed to investigate thermal-driven break-up of propane-hydrate interfaces with liquid water at 270-300 K, with the propane hydrate containing either one or no hydrogen molecule in each of its small cavities. In addition, two types of hydrate-surface water-lattice molecular termination were adopted, at the hydrate edge with water: a 001-direct surface cleavage and one with completed cages. The geometric hydrate-ice-liquid distinction criteria of Báez and Clancy were employed to distinguish between the hydrate, ice lattices, and liquid-phase. Consequently, the melting temperatures of interface were estimated, and dissociation rates were observed to be strongly dependent on temperature, with higher dissociation rates at larger over-temperatures vis-à-vis melting. The different hydrate-edge terminations for the hydrate-water interface led to statistically-significant differences in the observed melting point and dissociation profile: it was found that the clathrate with the planar interface melts at around 280 K, whilst the melting temperature of the cage-completed interface was determined to be circa 270 K.

Keywords: hydrogen storage, clathrate hydrate, molecular dynamics, thermal dissociation

Procedia PDF Downloads 276
1671 Super-Exchange Coupling in Oxygen Rich Rare-Earth Based Sm₂MnRuO₆₊δ Double Perovskite

Authors: S. Nqayi, B. Sondezi

Abstract:

A rare-earth-based Sm₂MnRuO₆₊δ (SMRO) double perovskite was prepared using a high-temperature solid-state reaction. The structural, morphological, chemical, thermodynamic, and magnetic properties were measured with X-ray diffraction (XRD), energy dispersive spectroscopy (EDS), X-ray photoemission spectroscopy (XPS), and vibrating sample magnetometer (VSM), respectively. The XRD revealed a tetragonal structure belonging to the I4/mmm space group, number 139, with linear Mn−O−Ru bonds. Replacing the well-studied alkaline earth metal with a rare-earth element increased the Mn-O bond length difference between the shorter equatorial (Mn-Oab) and the axial (Mn-Oc) bonds by approximately 6.3%. The elemental composition showed an O-rich double perovskite with a Ru deficit, which encourages the formation of a Ru⁶⁺ (d²) state. XPS spectra of Sm-3d, Ru-3d, and Mn-2p revealed the coexistence of a double oxidation state for each cation; Sm²⁺, Sm³⁺, Ru³⁺, Ru⁶⁺, Mn²⁺ , and Mn³⁺, in varying proportions. Entropy studies showed drastic ordering of spins at low temperatures (up to 12.4 K), whilst increasing temperatures above this point resulted in a drastic increase of disorder of the spins (up to 43.26 K), beyond which a constant slope of entropy is observed. Magnetic measurements revealed two magnetic ground states at TN = 12.4 K and TC = 43.3 K ordering antiferromagnetically (AFM) and ferromagnetically (FM), respectively. Kneller fit further showed that the materials become completely paramagnetic at TB = 88.1 K, (the blocking temperature). The existence of ferromagnetic (FM) super-exchange coupling in this work originating from Mn³⁺ (t³₂𝓰e¹𝓰)−O−Ru³⁺ (t⁵₂𝓰e⁰𝓰) and Mn²⁺ (t³₂𝓰e²𝓰−O−Ru⁶⁺ (t²₂𝓰e⁰𝓰) which plays an important role in suppressing the Mn/Ru−O−Mn/Ru antiferromagnetic (AFM) interactions.

Keywords: solid-state reaction, super-exchange coupling, ferromagnetic, Kneller’s law, entropy

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1670 Usage of Biosorbent Material for the Removal of Nitrate from Wastewater

Authors: M. Abouleish, R. Umer, Z. Sara

Abstract:

Nitrate can cause serious environmental and human health problems. Effluent from different industries and excessive use of fertilizers have increased the level of nitrate in ground and surface water. Nitrate can convert to nitrite in the body, and as a result, can lead to Methemoglobinemia and cancer. Therefore, different organizations have set standard limits for nitrate and nitrite. The United States Environmental Protection Agency (USEPA) has set a Maximum Contaminant Level Goal (MCLG) of 10 mg N/L for nitrate and 1 mg N/L for nitrite. The removal of nitrate from water and wastewater is very important to ensure the availability of clean water. Different plant materials such as banana peel, rice hull, coconut and bamboo shells, have been studied as biosorbents for the removal of nitrates from water. The use of abundantly existing plant material as an adsorbent material and the lack of energy requirement for the adsorption process makes biosorption a sustainable approach. Therefore, in this research, the fruit of the plant was investigated for its ability to act as a biosorbent to remove the nitrate from wastewater. The effect of pH on nitrate removal was studied using both the raw and chemically activated fruit (adsorbent). Results demonstrated that the adsorbent needs to be chemically activated before usage to remove the nitrate from wastewater. pH did not have a significant effect on the adsorption process, with maximum adsorption of nitrate occurring at pH 4. SEM/EDX results demonstrated that there is no change in the surface of the adsorbent as a result of the chemical activation. Chemical activation of the adsorbent using NaOH increased the removal of nitrate by 6%; therefore, various methods of activation of the adsorbent will be investigated to increase the removal of nitrate.

Keywords: biosorption, nitrates, plant material, water, and wastewater treatment

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1669 Interaction Evaluation of Silver Ion and Silver Nanoparticles with Dithizone Complexes Using DFT Calculations and NMR Analysis

Authors: W. Nootcharin, S. Sujittra, K. Mayuso, K. Kornphimol, M. Rawiwan

Abstract:

Silver has distinct antibacterial properties and has been used as a component of commercial products with many applications. An increasing number of commercial products cause risks of silver effects for human and environment such as the symptoms of Argyria and the release of silver to the environment. Therefore, the detection of silver in the aquatic environment is important. The colorimetric chemosensor is designed by the basic of ligand interactions with a metal ion, leading to the change of signals for the naked-eyes which are very useful method to this application. Dithizone ligand is considered as one of the effective chelating reagents for metal ions due to its high selectivity and sensitivity of a photochromic reaction for silver as well as the linear backbone of dithizone affords the rotation of various isomeric forms. The present study is focused on the conformation and interaction of silver ion and silver nanoparticles (AgNPs) with dithizone using density functional theory (DFT). The interaction parameters were determined in term of binding energy of complexes and the geometry optimization, frequency of the structures and calculation of binding energies using density functional approaches B3LYP and the 6-31G(d,p) basis set. Moreover, the interaction of silver–dithizone complexes was supported by UV–Vis spectroscopy, FT-IR spectrum that was simulated by using B3LYP/6-31G(d,p) and 1H NMR spectra calculation using B3LYP/6-311+G(2d,p) method compared with the experimental data. The results showed the ion exchange interaction between hydrogen of dithizone and silver atom, with minimized binding energies of silver–dithizone interaction. However, the result of AgNPs in the form of complexes with dithizone. Moreover, the AgNPs-dithizone complexes were confirmed by using transmission electron microscope (TEM). Therefore, the results can be the useful information for determination of complex interaction using the analysis of computer simulations.

Keywords: silver nanoparticles, dithizone, DFT, NMR

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1668 Emulsified Oil Removal in Produced Water by Graphite-Based Adsorbents Using Adsorption Coupled with Electrochemical Regeneration

Authors: Zohreh Fallah, Edward P. L. Roberts

Abstract:

One of the big challenges for produced water treatment is removing oil from water in the form of emulsified droplets which are not easily separated. An attractive approach is adsorption, as it is a simple and effective process. However, adsorbents must be regenerated in order to make the process cost effective. Several sorbents have been tested for treating oily wastewater. However, some issues such as high energy consumption for activated carbon thermal regeneration have been reported. Due to their significant electrical conductivity, Graphite Intercalation Compounds (GIC) were found to be suitable to be regenerated electrochemically. They are non-porous materials with low surface area and fast adsorptive capacity which are useful for removal of low concentration of organics. An innovative adsorption/regeneration process has been developed at the University of Manchester in which adsorption of organics are done by using a patented GIC adsorbent coupled with subsequent electrochemical regeneration. The oxidation of adsorbed organics enables 100% regeneration so that the adsorbent can be reused over multiple adsorption cycles. GIC adsorbents are capable of removing a wide range of organics and pollutants; however, no comparable report is available for removal of emulsified oil in produced water using abovementioned process. In this study the performance of this technology for the removal of emulsified oil in wastewater was evaluated. Batch experiments were carried out to determine the adsorption kinetics and equilibrium isotherm for both real produced water and model emulsions. The amount of oil in wastewater was measured by using the toluene extraction/fluorescence analysis before and after adsorption and electrochemical regeneration cycles. It was found that oil in water emulsion could be successfully treated by the treatment process and More than 70% of oil was removed.

Keywords: adsorption, electrochemical regeneration, emulsified oil, produced water

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1667 Relationship between Conjugated Linoleic Acid Intake, Biochemical Parameters and Body Fat among Adults and Elderly

Authors: Marcela Menah de Sousa Lima, Victor Ushijima Leone, Natasha Aparecida Grande de Franca, Barbara Santarosa Emo Peters, Ligia Araujo Martini

Abstract:

Conjugated linoleic acid (CLA) intake has been constantly related to benefits to human health since having a positive effect on reducing body fat. The aim of the present study was to investigate the association between CLA intake and biochemical measurements and body composition of adults and the elderly. Subjects/Methods: 287 adults and elderly participants in an epidemiological study in Sao Paulo Brazil, were included in the present study. Participants had their dietary data obtained by two non-consecutive 24HR, a body composition assessed by dual-energy absorptiometry exam (DXA), and a blood collection. Mean differences and a correlation test was performed. For all statistical tests, a significance of 5% was considered. Results: CLA intake showed a positive correlation with HDL-c levels (r = 0.149; p = 0.011) and negative with VLDL-c levels (r = -0.134; p = 0.023), triglycerides (r = -0.135; p = 0.023) and glycemia (r = -0.171; p = 0.004), as well as negative correlation with visceral adipose tissue (VAT) (r = -0.124, p = 0.036). Evaluating individuals in two groups according to VAT values, a significant difference in CLA intake was observed (p = 0.041), being the group with the highest VAT values, the one with the lowest fatty acid intake. Conclusions: This study suggests that CLA intake is associated with a better lipid profile and lower visceral adipose tissue volume, which contributes to the investigation of the effects of CLA on obesity parameters. However, it is necessary to investigate the effects of CLA from milk and dairy products in the control adiposity.

Keywords: adiposity, dairy products, diet, fatty acids

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1666 Comparative Study of Mechanical and Physiological Gait Efficiency Following Anterior Cruciate Ligament Reconstruction

Authors: Radwa E. Sweif, Amira A. A. Abdallah

Abstract:

Background: Evaluation of gait efficiency is used to examine energy consumption especially in patients with movement disorders. Hypothesis/Purpose: This study compared the physiological and mechanical measures of gait efficiency between patients with ACL reconstruction (ACLR) and healthy controls and correlated among these measures. Methods: Seventeen patients with ACLR and sixteen healthy controls with mean ± SD age 23.06±4.76 vs 24.85±6.47 years, height 173.93±6.54 vs 175.64±7.37cm, and weight 74.25±12.1 vs 76.52±10.14 kg, respectively, participated in the study. The patients were operated on six months prior to testing. They should have completed their accelerated rehabilitation program during this period. A 3D motion analysis system was used for collecting the mechanical measures (Biomechanical Efficiency Quotient (BEQ), the maximum degree of knee internal rotation during stance phase and speed of walking). The physiological measures (Physiological Cost Index (PCI) and Rate of Perceived Exertion (RPE)) were collected after performing the 6- minute walking test. Results: MANOVA showed that the maximum degree of knee internal rotation, PCI, and RPE increased and the speed decreased significantly (p<0.05) in the patients compared with the controls with no significant difference for the BEQ. Finally, there were significant (p<0.05) positive correlations between each of the PCI & RPE and each of the BEQ, speed of walking and the maximum degree of knee internal rotation in each group. Conclusion: It was concluded that there are alterations in both mechanical and physiological measures of gait efficiency in patients with ACLR after being rehabilitated, clarifying the need for performing additional endurance as well as knee stability training programs. Moreover, the positive correlations indicate that using either of the mechanical or physiological measures for evaluating gait efficiency is acceptable.

Keywords: ACL reconstruction, mechanical, physiological, gait efficiency

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1665 Eco-Hammam Initiative: Replicating the FSAC Model for Sustainable Wastewater Treatment and Resource Reuse in Dar Bouazza, Morocco

Authors: Nihad Chakri, Btissam El Amrani, Faouzi Berrada, Halima Jounaid, Fouad Amraoui

Abstract:

In the context of the increasing water resource scarcity in Morocco in recent years, the use of unconventional resources has become imperative. Although efforts have been made in the field of sanitation in urban areas, rural areas, due to their specificities, such as scattered dwellings and limited accessibility, suffer from a lack of basic infrastructure. This work focuses on replicating the Faculty of Sciences Ain Chock (FSAC) model for the treatment and reuse of wastewater from a peri-urban traditional hammam in Casablanca, specifically in the municipality of Dar Bouazza. This initiative is part of the Eco-Hammam project, which aims to minimize the negative impacts of traditional hammams in terms of irrational and uncontrolled consumption of water and wood energy resources. To achieve this, a comprehensive environmental diagnosis of all hammams in the municipality of Dar Bouazza, our study site, has been undertaken. Then, a feasibility study is also conducted to assess the possibility of replicating the FSAC mini-station to treat the wastewater of the selected pilot hammam, namely, My Yacoub II.

Keywords: water resource scarcity, unconventional resources, sanitation, per-urban areas, rural areas, basic infrastructure, replication, reuse of wastewater, traditional hammam, Casablanca, Municipality of Dar Bouazza, negative impacts, environmental diagnosis, feasibility study, pilot hammam, My Yacoub II

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1664 An Efficient Aptamer-Based Biosensor Developed via Irreversible Pi-Pi Functionalisation of Graphene/Zinc Oxide Nanocomposite

Authors: Sze Shin Low, Michelle T. T. Tan, Poi Sim Khiew, Hwei-San Loh

Abstract:

An efficient graphene/zinc oxide (PSE-G/ZnO) platform based on pi-pi stacking, non-covalent interactions for the development of aptamer-based biosensor was presented in this study. As a proof of concept, the DNA recognition capability of the as-developed PSE-G/ZnO enhanced aptamer-based biosensor was evaluated using Coconut Cadang-cadang viroid disease (CCCVd). The G/ZnO nanocomposite was synthesised via a simple, green and efficient approach. The pristine graphene was produced through a single step exfoliation of graphite in sonochemical alcohol-water treatment while the zinc nitrate hexahydrate was mixed with the graphene and subjected to low temperature hydrothermal growth. The developed facile, environmental friendly method provided safer synthesis procedure by eliminating the need of harsh reducing chemicals and high temperature. The as-prepared nanocomposite was characterised by X-ray diffractometry (XRD), scanning electron microscopy (SEM) and energy dispersive spectroscopy (EDS) to evaluate its crystallinity, morphology and purity. Electrochemical impedance spectroscopy (EIS) was employed for the detection of CCCVd sequence with the use of potassium ferricyanide (K3[Fe(CN)6]). Recognition of the RNA analytes was achieved via the significant increase in resistivity for the double stranded DNA, as compared to single-stranded DNA. The PSE-G/ZnO enhanced aptamer-based biosensor exhibited higher sensitivity than the bare biosensor, attributing to the synergistic effect of high electrical conductivity of graphene and good electroactive property of ZnO.

Keywords: aptamer-based biosensor, graphene/zinc oxide nanocomposite, green synthesis, screen printed carbon electrode

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1663 Quantification of Biomethane Potential from Anaerobic Digestion of Food Waste at Vaal University of Technology

Authors: Kgomotso Matobole, Pascal Mwenge, Tumisang Seodigeng

Abstract:

The global urbanisation and worldwide economic growth have caused a high rate of food waste generation, resulting in environmental pollution. Food waste disposed on landfills decomposes to produce methane (CH4), a greenhouse gas. Inadequate waste management practices contribute to food waste polluting the environment. Thus effective organic fraction of municipal solid waste (OFMSW) management and treatment are attracting widespread attention in many countries. This problem can be minimised by the employment of anaerobic digestion process, since food waste is rich in organic matter and highly biodegradable, resulting in energy generation and waste volume reduction. The current study investigated the Biomethane Potential (BMP) of the Vaal University of Technology canteen food waste using anaerobic digestion. Tests were performed on canteen food waste, as a substrate, with total solids (TS) of 22%, volatile solids (VS) of 21% and moisture content of 78%. The tests were performed in batch reactors, at a mesophilic temperature of 37 °C, with two different types of inoculum, primary and digested sludge. The resulting CH4 yields for both food waste with digested sludge and primary sludge were equal, being 357 Nml/g VS. This indicated that food waste form this canteen is rich in organic and highly biodegradable. Hence it can be used as a substrate for the anaerobic digestion process. The food waste with digested sludge and primary sludge both fitted the first order kinetic model with k for primary sludge inoculated food waste being 0.278 day-1 with R2 of 0.98, whereas k for digested sludge inoculated food waste being 0.034 day-1, with R2 of 0.847.

Keywords: anaerobic digestion, biogas, bio-methane potential, food waste

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1662 Design of New Sustainable Pavement Concrete: An Experimental Road

Authors: Manuel Rosales, Francisco Agrela, Julia Rosales

Abstract:

The development of concrete pavements that include recycled waste with active and predictive safety features is a possible approach to mitigate the harmful impacts of the construction industry, such as CO2 emissions and the consumption of energy and natural resources during the construction and maintenance of road infrastructure. This study establishes the basis for formulating new smart materials for concrete pavements and carrying out the in-situ implementation of an experimental road section. To this end, a comprehensive recycled pavement solution is developed that combines eco-hybrid cement made with 25% mixed recycled aggregate powder (pMRA) and biomass bottom ash powder (pBBA) and a 30% substitution of natural aggregate by MRA and BBA. This work is grouped in three lines. 1) construction materials with high rates of use of recycled material, 2) production processes with efficient consumption of natural resources and use of cleaner energies, and 3) implementation and monitoring of road section with sustainable concrete made from waste. The objective of this study is to ensure satisfactory rheology, mechanical strength, durability, and CO2 capture of pavement concrete manufactured from waste and its subsequent application in real road section as well as its monitoring to establish the optimal range of recycled material. The concrete developed during this study are aimed at the reuse of waste, promoting the circular economy. For this purpose, and after having carried out different tests in the laboratory, three mixtures were established to be applied on the experimental road.

Keywords: biomass bottom ash, construction and demolition waste, recycled concrete pavements, full-scale experimental road, monitoring

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1661 Environmental and Safety Studies for Advanced Fuel Cycle Fusion Energy Systems: The ESSENTIAL Approach

Authors: Massimo Zucchetti

Abstract:

In the US, the SPARC-ARC projects of compact tokamaks are being developed: both are aimed at the technological demonstration of fusion power reactors with cutting-edge technology but following different design approaches. However, they show more similarities than differences in the fuel cycle, safety, radiation protection, environmental, waste and decommissioning aspects: all reactors, either experimental or demonstration ones, have to fulfill certain "essential" requirements to pass from virtual to real machines, to be built in the real world. The paper will discuss these "essential" requirements. Some of the relevant activities in these fields, carried out by our research group (ESSENTIAL group), will be briefly reported, with the aim of showing some methodology aspects that have been developed and might be of wider interest. Also, a non-competitive comparison between our results for different projects will be included when useful. The question of advanced D-He3 fuel cycles to be used for those machines will be addressed briefly. In the past, the IGNITOR project of a compact high-magnetic field D-T ignition experiment was found to be able to sustain limited D-He3 plasmas, while the Candor project was a more decisive step toward D-He3 fusion reactors. The following topics will be treated: Waste management and radioactive safety studies for advanced fusion power plants; development of compact high-field advanced fusion reactors; behavior of nuclear materials under irradiation: neutron-induced radioactivity due to side DT reactions, radiation damage; accident analysis; reactor siting.

Keywords: advanced fuel fusion reactors, deuterium-helium3, high-field tokamaks, fusion safety

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1660 Halogenated Methoxy- and Methyl-benzoic Acids: Joint Experimental and DFT Study For Molecular Structure, Vibrational Analysis, and Other Molecular Properties

Authors: Boda Sreenivas, Lyathakula Ravindranath, Kanugula Srishailam, Byru Venkatram Reddy

Abstract:

Extensive research into the optimized structure and molecular properties of 3-Flouro-2-methylbenzoicacid(FMB), 3-Chloro-2-methoxybenzoicacid (CMB), and 3-Bromo-2-methylbenzoicacid (BMB) was carried out using FT-IR, FT-Raman and UV-Visible spectra, as well as theoretically using the DFT approach with B3LYPfunctional in conjunction with 6-311++G(d,p) basis set. The optimized structure was determined by evaluating torsional scans about free rotation bonds. Structure parameters, harmonic vibrational frequencies, potential energy distribution(PED), and infrared and Raman intensities were computed. The computational results from the DFT approach, such asFT-IR, FT-Raman, and UV-Visible spectra, were compared with the experimental results and found good agreement. Observed and calculated frequencies agreed with an rms error of 8.42, 6.60, and 6.95 cm-1 for FMB, CMB, and BMB, respectively. Unambiguous vibrational assignments were made for all fundamentals using PED and eigenvectors. The electronic HOMO-LUMO, H-bonding, and strong conjugative interactions across different molecular entities are discussed using experimental and simulated Ultraviolet-Visible spectra. The title molecules' molecular properties such as dipole moment, mean polarizability, and first-order hyperpolarizability, were calculated to study their non-linear optical (NLO) behavior. The chemical reactivity descriptors and mapped electrostatic surface potential (MESP) were also evaluated. Natural bond orbital (NBO) analysis was used to examine the stability of molecules resulting from hyperconjugative interactions and charge delocalization.

Keywords: ftir/raman spectra, DFT, NLO, homo-lumo, NBO, halogenated benzoic acids

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