Search results for: thermodynamic and kinetic studies

Authors: Karima Megdouli, Bourhan tachtouch

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Ejector refrigeration cycles offer an alternative to conventional systems for producing cold from low-temperature heat. In this article, a thermodynamic model is presented. This model has the advantage of simplifying the calculation algorithm and describes the complex double-throttling mechanism that occurs in the ejector. The model assumption and calculation algorithm are presented first. The impact of each efficiency is evaluated. Validation is performed on several data sets. The ejector model is then used to simulate a RES (refrigeration ejector system), to validate its robustness and suitability for use in predicting thermodynamic cycle performance. A Taguchi and ANOVA optimization is carried out on a RES. TOPSIS analysis was applied to decide the optimum refrigerants with cost, safety, environmental and enviro economic concerns along with thermophysical properties.

Keywords: ejector, velocity distribution, shock circle, Taguchi and ANOVA optimization, TOPSIS analysis

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Authors: Andrés Gomez-Casseres, Rubén Contreras

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In this paper, a bidirectional boost converter operated in Discontinuous Conduction Mode (DCM) is presented as a suitable power conditioning circuit for tuning of kinetic energy harvesters without the need of a battery. A nonlinear control scheme, composed by two linear controllers, is used to control the average value of the input current, enabling the synthesization of complex loads. The converter, along with the control system, is validated through SPICE simulations using the LTspice tool. The converter model and the controller transfer functions are derived. From the simulation results, it was found that the input current distortion increases with the introduced phase shift and that, such distortion, is almost entirely present at the zero-crossing point of the input voltage.

Keywords: average current control, boost converter, electrical tuning, energy harvesting

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Authors: Haifa El-Sadi, Maria Elektorowicz, Reed Rushing, Ammar Badawieh, Asif Chaudry

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Clay soils have particular properties that affect the assessment and remediation of contaminated sites. In clay soils, electro-kinetic transport of heavy metals has been carried out. The transport of these metals is predicated on maintaining a low pH throughout the cell, which, in turn, keeps the metals in the pore water phase where they are accessible to electro-kinetic transport. Supercritical fluid extraction and acid digestion were used for the analysis of heavy metals concentrations after the completion of electro-kinetic experimentation. Supercritical fluid (carbon dioxide) extraction is a new technique used to extract the heavy metal (lead, nickel, calcium and potassium) from clayey soil. The comparison between supercritical extraction and acid digestion of different metals was carried out. Supercritical fluid extraction, using ethylenediaminetetraacetic acid (EDTA) as a modifier, proved to be efficient and a safer technique than acid digestion technique in extracting metals from clayey soil. Mixing time of soil with EDTA before extracting heavy metals from clayey soil was investigated. The optimum and most practical shaking time for the extraction of lead, nickel, calcium and potassium was two hours.

Keywords: clay soil, heavy metals, supercritical fluid extraction, acid digestion

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Authors: R. F. B. Gonçalves, E. N. Iwama, J. A. F. F. Rocco, K. Iha

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Propellants based on Hydroxyl Terminated Polybutadiene/Ammonium Perchlorate (HTPB/AP) are the most commonly used in most of the rocket engines used by the Brazilian Armed Forces. This work aimed at the possibility of extending its useful life (currently in 10 years) by performing kinetic-chemical analyzes of its energetic material via Differential Scanning Calorimetry (DSC) and also performing computer simulation of aging process using the software Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS). Thermal analysis via DSC was performed in triplicates and in three heating ratios (5 ºC, 10 ºC, and 15 ºC) of rocket motor with 11 years shelf-life, using the Arrhenius equation to obtain its activation energy, using Ozawa and Kissinger kinetic methods, allowing comparison with manufacturing period data (standard motor). In addition, the kinetic parameters of internal pressure of the combustion chamber in 08 rocket engines with 11 years of shelf-life were also acquired, for comparison purposes with the engine start-up data.

Keywords: shelf-life, thermal analysis, Ozawa method, Kissinger method, LAMMPS software, thrust

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Authors: Jean Yves Uwamungu, Fiston Bizimana, Chunsheng Hu

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Although pesticides are used in crop productivity, their use is highly harming the soil environment, and measures must be taken in the future to eradicate soil and groundwater pollution. The primary aim was to determine the effect of biochar addition on the imidacloprid adsorption on soil prior to no-tillage (NT) and rotational tillage (RT) conditions. In the laboratory, batch tests were conducted to determine the imidacloprid adsorption on soil using equilibrium and kinetic modelling with the addition of biochar. The clay level of the soil was found to be more significant when no-tillage was applied (22.42) than when rotational tillage was applied (14.27). The imidacloprid adsorption equilibrium was significantly shortened to 25 min after biochar addition. The isotherms and kinetic findings confirmed that the adsorption occurred according to Freundlich and pseudo-second-order kinetic models, respectively. The adsorption capacity of imidacloprid (40<35<25 °C) increased with decreasing temperature, indicating an exothermic adsorption behaviour, whereas negative Gibbs free energy (G) values of -6980.5 and 5983.93 Jmol-1, respectively, for soil prior to NT and RT at 25 °C, asserted spontaneous adsorption. The negative values of entropy (ΔS); -22.83 and -38.15 Jmol-1K-1, prior to NT and RT applications, respectively, described a lowered randomness process. The enthalpy was greater when RT was applied (-17533 J mol-1) than when NT was applied (-450 J mol-1). Lastly, it was shown that NTtreatment enhanced imidacloprid adsorption capacity more than RT treatment and that biochar addition enhanced pesticide adsorption in both treatments.

Keywords: adsorption, biochar, imidacloprid, soil, tillage

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Authors: Young Sik Kim, Tae Kwon Ha

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High strength Fe-36Ni-base Invar alloys containing Al contents up to 0.3 weight per cent were cast into ingots and thermodynamic equilibrium during solidification has been investigated in this study. From the thermodynamic simulation using Thermo-Calc®, it has been revealed that equilibrium phases which can be formed are two kinds of MC-type precipitates, MoC, and M2C carbides. The mu phase was also expected to form by addition of aluminum. Microstructure observation revealed the coarse precipitates in the as-cast ingots, which was non-equilibrium phase and could be resolved by the successive heat treatment. With increasing Al contents up to 0.3 wt.%, tensile strength of Invar alloy increased as 1400MPa after cold rolling and thermal expansion coefficient increased significantly. Cold rolling appeared to dramatically decrease thermal expansion coefficient.

Keywords: Invar alloy, transition metals, phase equilibrium, aging behavior, microstructure, hardness

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Authors: George N. Prodromidis, Frank A. Coutelieris

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Biogas can be currently considered as an alternative option for electricity production, mainly due to its high energy content (hydrocarbon-rich source), its renewable status and its relatively low utilization cost. Solid Oxide Fuel Cell (SOFC) stacks convert fuel’s chemical energy to electricity with high efficiencies and reveal significant advantages on fuel flexibility combined with lower emissions rate, especially when utilize biogas. Electricity production by biogas constitutes a composite problem which incorporates an extensive parametric analysis on numerous dynamic variables. The main scope of the presented study is to propose a detailed thermodynamic model on the optimization of SOFC-based power plants’ operation based on fundamental thermodynamics, energy and exergy balances. This model named THERMAS (THERmodynamic MAthematical Simulation model) incorporates each individual process, during electricity production, mathematically simulated for different case studies that represent real life operational conditions. Also, THERMAS offers the opportunity to choose a great variety of different values for each operational parameter individually, thus allowing for studies within unexplored and experimentally impossible operational ranges. Finally, THERMAS innovatively incorporates a specific criterion concluded by the extensive energy analysis to identify the most optimal scenario per simulated system in exergy terms. Therefore, several dynamical parameters as well as several biogas mixture compositions have been taken into account, to cover all the possible incidents. Towards the optimization process in terms of an innovative OPF (OPtimization Factor), presented here, this research study reveals that systems supplied by low methane fuels can be comparable to these supplied by pure methane. To conclude, such an innovative simulation model indicates a perspective on the optimal design of a SOFC stack based system, in the direction of the commercialization of systems utilizing biogas.

Keywords: biogas, exergy, efficiency, optimization

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Authors: Gulshan Sachdeva, Vaibhav Jain, S. S. Kachhwaha

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Cascade refrigeration systems employ series of single stage vapor compression units which are thermally coupled with evaporator/condenser cascades. Different refrigerants are used in each of the circuit depending on the optimum characteristics shown by the refrigerant for a particular application. In the present research study, a steady state thermodynamic model is developed which simulates the working of an actual cascade system. The model provides COP and all other system parameters like total compressor work, temperature, pressure, enthalpy and entropy at different state points. The working fluid in Low Temperature Circuit (LTC) is CO2 (R744) while ammonia (R717), propane (R290), propylene (R1270), R404A and R12 are the refrigerants in High Temperature Circuit (HTC). The performance curves of ammonia, propane, propylene, and R404A are compared with R12 to find its nearest substitute. Results show that ammonia is the best substitute of R12.

Keywords: cascade system, refrigerants, thermodynamic model, production engineering

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Authors: André Luis Lima de Oliveira, Vera Lúcia Viana do Nascimento, Victória Maura Silva Bermudez, Mauricio Nunes Kleinberg, João Carlos da Costa Assunção, José Osvaldo Beserra Carioca

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The objective of this study was to synthesize a triglyceride with high content of unsaturated fatty acids from salmon oil (Salmo salar L.) by esterification with glycerol catalyzed dealuminized zeolite. A kinetic study was conducted to determine the reaction order and the activation energy. A statistical study was conducted to determine optimal reaction conditions. Initially, the crude oil was refined salmon physically and chemically. The crude oil was hydrolyzed and unsaturated free fatty acids were separated by urea complexation method. An experimental project to verify the parameters (temperature, glycerin and catalyst) with the greatest impact on the reaction was developed. In experiments aliquots were taken at predetermined times to measure the amount of free fatty acids. Pareto, surface, contour and hub graphs were used to determine the factors that maximized the reaction. According to the graphs the best reaction conditions were: temperature 80 ° C, the proportion glycerine/oil 5: 1 and 1% of catalyst. The kinetic data showed that the system was compatible with a second-order reaction. After analyzing the rate constant versus temperature charts a value of 85.31 kJ/mol was obtained for the reaction activation energy.

Keywords: esterification, kinect, oil, salmon

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Authors: Hyung T. Kwak, Jun Gao, Yao An, Alfred Kleinhammes, Yue Wu

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Surface wettability is a crucial factor in oil recovery. In oil industry, the rock wettability involves the interplay between water, oil, and solid surface. Therefore, studying the interplay between adsorptions of water and hydrocarbon molecules on solid surface would be very informative for understanding rock wettability. Here we use the in-situ Nuclear Magnetic Resonance (NMR) gas isotherm technique to study competitive adsorptions of water and isopropanol, an intermediate step from hydrocarbons. This in-situ NMR technique obtains information on thermodynamic properties such as the isotherm, molecular dynamics via spin relaxation measurements, and adsorption kinetics such as how fast the system can reach thermal equilibrium after changes of vapor pressures. Using surfaces of silica glass beads, which can be modified from hydrophilic to hydrophobic, we obtained information on the influence of surface hydrophilicity on the state of surface water via obtained thermodynamic and dynamic properties.

Keywords: Wettability, NMR, Gas Isotherm, Hydrophilicity, adsorption

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Authors: S. Agarwal, A. Rani

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Catechol is a natural polyphenolic compound that widely exists in higher plants such as teas, vegetables, fruits, tobaccos, and some traditional Chinese medicines. The fly ash-based zeolites are capable of absorbing a wide range of pollutants. But the process of zeolite synthesis is time-consuming and requires technical setups by the industries. The marketed costs of zeolites are quite high restricting its use by small-scale industries for the removal of phenolic compounds. The present research proposes a simple method of alkaline treatment of FA to produce an effective adsorbent for catechol removal from wastewater. The experimental parameter such as pH, temperature, initial concentration and adsorbent dose on the removal of catechol were studied in batch reactor. For this purpose the adsorbent materials were mixed with aqueous solutions containing catechol ranging in 50 – 200 mg/L initial concentrations and then shaken continuously in a thermostatic Orbital Incubator Shaker at 30 ± 0.1 °C for 24 h. The samples were withdrawn from the shaker at predetermined time interval and separated by centrifugation (Centrifuge machine MBL-20) at 2000 rpm for 4 min. to yield a clear supernatant for analysis of the equilibrium concentrations of the solutes. The concentrations were measured with Double Beam UV/Visible spectrophotometer (model Spectrscan UV 2600/02) at the wavelength of 275 nm for catechol. In the present study, the use of low-cost adsorbent (BTFA) derived from coal fly ash (FA), has been investigated as a substitute of expensive methods for the sequestration of catechol. The FA and BTFA adsorbents were well characterized by XRF, FE-SEM with EDX, FTIR, and surface area and porosity measurement which proves the chemical constituents, functional groups and morphology of the adsorbents. The catechol adsorption capacities of synthesized BTFA and native material were determined. The adsorption was slightly increased with an increase in pH value. The monolayer adsorption capacities of FA and BTFA for catechol were 100 mg g⁻¹ and 333.33 mg g⁻¹ respectively, and maximum adsorption occurs within 60 minutes for both adsorbents used in this test. The equilibrium data are fitted by Freundlich isotherm found on the basis of error analysis (RMSE, SSE, and χ²). Adsorption was found to be spontaneous and exothermic on the basis of thermodynamic parameters (ΔG°, ΔS°, and ΔH°). Pseudo-second-order kinetic model better fitted the data for both FA and BTFA. BTFA showed large adsorptive characteristics, high separation selectivity, and excellent recyclability than FA. These findings indicate that BTFA could be employed as an effective and inexpensive adsorbent for the removal of catechol from wastewater.

Keywords: catechol, fly ash, isotherms, kinetics, thermodynamic parameters

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Authors: Efri Mardawati, Ronny Purwadi, Made Tri Ari Penia Kresnowati, Tjandra Setiadi

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EFB are mainly composed of cellulose (≈ 43%), hemicellulose (≈ 23%) and lignin (≈20%). The palm oil empty fruit bunches (EFB) is the lignosellulosic waste from crude palm oil industries mainly compose of (≈ 43%), hemicellulose (≈ 23%) and lignin (≈20%). Xylan, a polymer made of pentose sugar xylose and the most abundant component of hemicellulose in plant cell wall. Further xylose can be used as a raw material for production of a wide variety of chemicals such as xylitol, which is extensively used in food, pharmaceutical and thin coating applications. Currently, xylose is mostly produced from xylan via chemical hydrolysis processes. However, these processes are normally conducted at a high temperature and pressure, which is costly, and the required downstream processes are relatively complex. As an alternative method, enzymatic hydrolysis of xylan to xylose offers an environmentally friendly biotechnological process, which is performed at ambient temperature and pressure with high specificity and at low cost. This process is catalysed by xylanolytic enzymes that can be produced by some fungal species such as Aspergillus niger, Penicillium crysogenum, Tricoderma reseei, etc. Fungal that will be used to produce crude xylanase enzyme in this study is T. Viride ITB CC L.67. It is the purposes of this research to study the influence of pretreatment of EFB for the enzymatic hydrolysis process, optimation of temperature and pH of the hydrolysis process, the influence of substrate and enzyme concentration to the enzymatic hydrolysis process, the dynamics of hydrolysis process and followingly to study the kinetics of this process. Xylose as the product of enzymatic hydrolysis process analyzed by HPLC. The results show that the thermal pretreatment of EFB enhance the enzymatic hydrolysis process. The enzymatic hydrolysis can be well approached by the Michaelis Menten kinetic model, and kinetic parameters are obtained from experimental data.

Keywords: oil palm empty fruit bunches (EFB), xylose, enzymatic hydrolysis, kinetic modelling

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Authors: R. Khrifou, M. Galai, R. Touir, M. Ebn Touhami, Y. Ramli

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A 2-(5-methyl-2-Nitro-1H-imidazol-1-yl)ethyl benzoate (IMDZ-B) was synthesized and characterized using elemental analyses, NMR, and Fourier transform infrared (FTIR) techniques. Its effect on brass corrosion in 1.0 M H₃PO₄ solution was investigated by using electrochemical measurements coupled with X-ray diffraction analysis (XRD), Scanning electron microscopy (SEM) and Energy-dispersive X-ray spectroscopy (EDX). The polarization measurements showed that the IMDZ-B acts as a mixed-type inhibitor. Indeed, it is found that the IMDZ-B compound is a very good inhibitor, and its inhibition efficiency increases with concentration to reach a maximum of 99.5 % at 10-³ M. In addition, the obtained electrochemical parameters from impedance indicated that the IMDZ-B molecules act by adsorption on metallic surfaces. This adsorption was found to obey Langmuir’s adsorption isotherm. However, the temperature effect on the performance of IMDZ-B was also studied. It is found that the IMDZ-B takes its performance at high temperatures. In addition, the obtained kinetic and thermodynamic parameters showed that the IMDZ-B molecules act via two adsorption modes, physisorption and chemisorptions, and its process is endothermic and spontaneous. Finally, the XRD and SEM/EDX analyses confirmed the electrochemical obtained results.

Keywords: low concentration, anti-corrosion brass, IMDZ-B product, phosphoric acid solution, electrochemical, SEM\EDAX analysis

Procedia PDF Downloads 65

Authors: Sunit Kumar Sahoo, Prakash Chandra Senapati

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The main drawback to design drug delivery systems with BCS class II drugs is their low bioavailabilty due to their inherent low permeability characteristics. So the present investigation aspire to develop a self-nanoemulsifying drug delivery system (SNEDDS) of BCS class II anti HIV drug efavirenz (EFZ) using mixtures of non-ionic surfactant mixtures with the main objective to improve the oral bioavailability of said drug. Results obtained from solubility studies of EFZ in various expients utilized for construction of the pseudo ternary phase diagram containing surfactant mixtures. Surfactants in 1:1 combination are used with different co-surfactants in different ratio to delineate the area of monophasic region of the pseudo ternary phase diagram. The formulations which offered positive results in different thermodynamic stability studies were considered for percentage transmittance and turbidity analysis. The various characterization studies like the TEM analysis of post diluted SNEDDS formulations r confirmed the size in nanometric range (below 50 nm) and FT-IR studies confirmed the intactness of the drug the in the preconcentrate. The in vitro dissolution profile of SNEDDS showed that 80% drug was released within 30 min in case of optimized SNEDDS while it was approximately 18.3 % in the case of plain drug powder.. The Pharmacokinetic study using rat model revealed a 2.63 fold increase in AUC (0-∞) in comparison to plain EFZ suspension. The designed delivery system illustrated the confidence in creating a formulation of EFZ with enhanced bioavailability for better HIV treatment.

Keywords: efavirenz, self-nanoemulsifying, surfactant mixture, bioavailability

Procedia PDF Downloads 353

Authors: Seok Hong Min, Tae Kwon Ha

Abstract:

High strength Fe-36Ni-base Invar alloys containing Al contents up to 0.3 weight percent were cast into ingots and thermodynamic equilibrium during solidification has been investigated in this study. From the thermodynamic simulation using Thermo-Calc®, it has been revealed that equilibrium phases which can be formed are two kinds of MC-type precipitates, MoC, and M2C carbides. The mu phase was also expected to form by addition of aluminum. Microstructure observation revealed the coarse precipitates in the as-cast ingots, which was non-equilibrium phase and could be resolved by the successive heat treatment. With increasing Al contents up to 0.3 wt.%, tensile strength of Invar alloy increased as 1400MPa after cold rolling and thermal expansion coefficient increased significantly. Cold rolling appeared to dramatically decrease thermal expansion coefficient.

Keywords: invar alloy, aluminum, phase equilibrium, thermal expansion coefficient, microstructure, tensile properties

Procedia PDF Downloads 371

Authors: Siu Hua Chang, Ayub Md Som, Jagannathan Krishnan

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The kinetics of Cu(II) transport through a bulk liquid membrane with different membrane materials was investigated in this work. Three types of membrane materials were used: Fresh cooking oil, waste cooking oil, and kerosene each of which was mixed with di-2-ethylhexylphosphoric acid (carrier) and tributylphosphate (modifier). Kinetic models derived from the kinetic laws of two consecutive irreversible first-order reactions were used to study the facilitated transport of Cu(II) across the source, membrane, and receiving phases of bulk liquid membrane. It was found that the transport kinetics of Cu(II) across the source phase was not affected by different types of membrane materials but decreased considerably when the membrane materials changed from kerosene, waste cooking oil to fresh cooking oil. The rate constants of Cu(II) removal and recovery processes through the bulk liquid membrane were also determined.

Keywords: transport kinetics, Cu(II), bulk liquid membrane, waste cooking oil

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Authors: Larbi Hammadi, N. Boudjenane, N. Benhallou, R. Houjedje, R. Reffis, M. Belhadri

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Many of clays exhibited the thixotropic behavior in which, the apparent viscosity of material decreases with time of shearing at constant shear rate. The structural kinetic model (SKM) was used to characterize the thixotropic behavior of two different kinds of clays used in fabrication of ceramic. Clays selected for analysis represent the fluid and semisolid clays materials. The SKM postulates that the change in the rheological behavior is associated with shear-induced breakdown of the internal structure of the clays. This model for the structure decay with time at constant shear rate assumes nth order kinetics for the decay of the material structure with a rate constant.

Keywords: ceramic, clays, structural kinetic model, thixotropy, viscosity

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Authors: J. Juan Peña, J. Morales, J. García-Ravelo, J. García-Martínez

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It is known that by introducing alternative forms of exponential and logarithmic functions, the Tsallis entropy Sᵩ is itself a generalization of Shannon entropy S. In this work, from a deformation through a scaling function applied to the differential operator, it is possible to generate a q-deformed calculus as well as a q-deformed arithmetic, which not only allows generalizing the exponential and logarithmic functions but also any other standard function. The updated q-deformed differential operator leads to an updated integral operator under which the functions are integrated together with a weight function. For each differentiable function, it is possible to identify its q-deformed partner, which is useful to generalize other algebraic relations proper of the original functions. As an application of this proposal, in this work, a generalization of exponential and logarithmic functions is studied in such a way that their relationship with the thermodynamic functions, particularly the entropy, allows us to have a q-deformed expression of these. As a result, from a particular scaling function applied to the differential operator, a q-deformed arithmetic is obtained, leading to the generalization of the Tsallis entropy.

Keywords: q-calculus, q-deformed arithmetic, entropy, exponential functions, thermodynamic functions

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Authors: L. Parisi

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Kinematic data wisely correlate vector quantities in space to scalar parameters in time to assess the degree of symmetry between the intact limb and the amputated limb with respect to a normal model derived from the gait of control group participants. Furthermore, these particular data allow a doctor to preliminarily evaluate the usefulness of a certain rehabilitation therapy. Kinetic curves allow the analysis of ground reaction forces (GRFs) to assess the appropriateness of human motion. Electromyography (EMG) allows the analysis of the fundamental lower limb force contributions to quantify the level of gait asymmetry. However, the use of this technological tool is expensive and requires patient’s hospitalization. This research work suggests overcoming the above limitations by applying artificial neural networks.

Keywords: kinetics, kinematics, cyclograms, neural networks, transtibial amputation

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Authors: Hussein Altartouri

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In this paper the kinematic and kinetic models of an omnidirectional holonomic mobile robot is presented. The kinematic and kinetic models form the OmniDrive model. Therefore, a mathematical model for the robot equipped with three- omnidirectional wheels is derived. This model which takes into consideration the kinematics and kinetics of the robot, is developed to state space representation. Relative analysis of the velocities and displacements is used for the kinematics of the robot. Lagrange’s approach is considered in this study for deriving the equation of motion. The drive train and the mechanical assembly only of the Festo Robotino® is considered in this model. Mainly the model is developed for motion control. Furthermore, the model can be used for simulation purposes in different virtual environments not only Robotino® View. Further use of the model is in the mechatronics research fields with the aim of teaching and learning the advanced control theories.

Keywords: mobile robot, omni-direction wheel, mathematical model, holonomic mobile robot

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Authors: Morteza Keshavarz

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In this work, using density functional theory (DFT) thermodynamic stability and quantum molecular descriptors of cyclophoshphamide (an anticancer drug)-functionalized zigzag (8,0) CNT, armchair (4,4) CNT and nanocone complexes in water, for two attachment namely the sidewall and tip, is considered. Calculation of the total electronic energy (Et) and binding energy (Eb) of all complexes indicates that the most thermodynamic stability belongs to the sidewall-attachment of cyclophosphamide into functional nanocone. On the other hand, results from chemical hardness show that drug-functionalized zigzag (8,0) and armchair (4,4) complexes in the tip-attachment configuration possess the smallest and greatest chemical hardness, respectively. By computing the solvation energy, it is found that the solution of the drug and all complexes are spontaneous in water. Furthermore, chirality, type of nanovector (nanotube or nanocone), or attachment configuration have no effects on solvation energy of complexes.

Keywords: carbon nanotube, drug delivery, cyclophosphamide drug, density functional theory (DFT)

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Authors: Ahmed A. Farag, M. A. Hgazy

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The influence of three Schiff bases (SB-I, SB-II, and SB-III) on the corrosion of carbon steel in 0.5 M H2SO4 solution was studied by potentiodynamic polarization and electrochemical impedance spectroscopy (EIS) techniques. The inhibition efficiency increases with the concentration of the Schiff bases and follow the trend: SB-III > SB-II > SB-I. Tafel polarization measurements revealed that the three tested inhibitors function as anodic inhibitors. The thermodynamic parameters Kads and ΔGºads are calculated and discussed. The Langmuir isotherm equation was found to provide an accurate description of the adsorption behaviour of the investigated Schiff bases. Depending on the results, the inhibitive mechanism was proposed.

Keywords: Schiff bases, corrosion inhibitors, EIS, adsorption

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Authors: Ebuwa Osagie, Vasilije Manovic

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Exergy analysis provides the identification of the location, sources of thermodynamic inefficiencies, and magnitude in a thermal system. Thus, both the qualitative and quantitative assessment can be evaluated with exergy, unlike energy which is based on quantitative assessment only. The main purpose of exergy analysis is to identify where exergy is destroyed. Thus, reduction of the exergy destruction and losses associated with the capture plant systems can improve work potential. Furthermore, thermodynamic analysis of different configurations of the process helps to identify opportunities for reducing the steam requirements for each of the configurations. This paper presents steady-state simulation and exergy analysis of the 2-amino-2-methyl-1-propanol (AMP)-based post-combustion capture (PCC) plant. Exergy analysis performed for the AMP-based plant and the different configurations revealed that the rich split with intercooling configuration gave the highest exergy efficiency of 73.6%, while that of the intercooling and the reference AMP-based plant were 57.3% and 55.8% respectively.

Keywords: 2-amino-2-methyl-1-propanol, modelling, and simulation, post-combustion capture plant, exergy analysis, flowsheeting configurations

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Authors: Kanit Manatura

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The combustion and pyrolysis behavior of Palm Kernel Shell (PKS) were investigated in a thermogravimetric analyzer. A 10 mg sample of each biomass was heated from 30 °C to 800 °C at four heating rates (within 5, 10, 15 and 30 °C/min) in nitrogen and dry air flow of 20 ml/min instead of pyrolysis and combustion process respectively. During pyrolysis, thermal decomposition occurred on three different stages include dehydration, hemicellulose-cellulose and lignin decomposition on each temperature range. The TG/DTG curves showed the degradation behavior and the pyrolysis/combustion characteristics of the PKS samples which led to apply in thermogravimetric analysis. The kinetic factors including activation energy and pre-exponential factor were determined by the Coats-Redfern method. The obtained kinetic factors are used to simulate the thermal decomposition and compare with experimental data. Rising heating rate leads to shift the mass loss towards higher temperature.

Keywords: combustion, palm kernel shell, pyrolysis, thermogravimetric analyzer

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Authors: Betim Bahtiri, B. Arash, R. Rolfes

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Epoxy-based materials are frequently exposed to high-humidity environments in many engineering applications. As a result, their material properties would be degraded by water absorption. A full characterization of the material properties under hygrothermal conditions requires time- and cost-consuming experimental tests. To gain insights into the physics of diffusion mechanisms, atomistic simulations have been shown to be effective tools. Concerning the diffusion of water in polymers, spatial trajectories of water molecules are obtained from molecular dynamics (MD) simulations allowing the interpretation of diffusion pathways at the nanoscale in a polymer network. Conventional MD simulations of water diffusion in amorphous polymers lead to discrepancies at low temperatures due to the short timescales of the simulations. In the proposed model, this issue is solved by using a combined scheme of autonomous basin climbing (ABC) with kinetic Monte Carlo and reactive MD simulations to investigate the diffusivity of water molecules in epoxy resins across a wide range of temperatures. It is shown that the proposed simulation framework estimates kinetic properties of water diffusion in epoxy resins that are consistent with experimental observations and provide a predictive tool for investigating the diffusion of small molecules in other amorphous polymers.

Keywords: epoxy resins, water diffusion, autonomous basin climbing, kinetic Monte Carlo, reactive molecular dynamics

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Authors: Stefan Andersson, Balram Panjwani, Bernd Wittgens, Jan Erik Olsen

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Polycyclic Aromatic hydrocarbons are organic compounds consisting of only hydrogen and carbon aromatic rings. PAH are neutral, non-polar molecules that are produced due to incomplete combustion of organic matter. These compounds are carcinogenic and interact with biological nucleophiles to inhibit the normal metabolic functions of the cells. Norways, the most important sources of PAH pollution is considered to be aluminum plants, the metallurgical industry, offshore oil activity, transport, and wood burning. Stricter governmental regulations regarding emissions to the outer and internal environment combined with increased awareness of the potential health effects have motivated Norwegian metal industries to increase their efforts to reduce emissions considerably. One of the objective of the ongoing industry and Norwegian research council supported "SCORE" project is to reduce potential PAH emissions from an off gas stream of a ferroalloy furnace through controlled combustion. In a dedicated combustion chamber. The sizing and configuration of the combustion chamber depends on the combined properties of the bulk gas stream and the properties of the PAH itself. In order to achieve efficient and complete combustion the residence time and minimum temperature need to be optimized. For this design approach reliable kinetic data of the individual PAH-species and/or groups thereof are necessary. However, kinetic data on the combustion of PAH are difficult to obtain and there is only a limited number of studies. The paper presents an evaluation of the kinetic data for some of the PAH obtained from literature. In the present study, the oxidation is modelled for pure PAH and also for PAH mixed with process gas. Using a perfectly stirred reactor modelling approach the oxidation is modelled including advanced reaction kinetics to study influence of residence time and temperature on the conversion of PAH to CO2 and water. A Chemical Reactor Network (CRN) approach is developed to understand the oxidation of PAH inside the combustion chamber. Chemical reactor network modeling has been found to be a valuable tool in the evaluation of oxidation behavior of PAH under various conditions.

Keywords: PAH, PSR, energy recovery, ferro alloy furnace

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Authors: P. Gomathi Priya, M. E. Thenmozhi

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Iron nanoparticles were used to cleanup effluents. This paper involves synthesis of iron nanoparticles chemically by sodium borohydride reduction of ammonium ferrous sulfate solution (FAS). Iron oxide nanoparticles have lesser efficiency of adsorption than Zero Valent Iron nanoparticles (nZVI). Glucosamine acts as a stabilizing agent and chelating agent to prevent Iron nanoparticles from oxidation. nZVI particles were characterized using Scanning Electron Microscopy (SEM). Thus, the synthesized nZVI was subjected to entrapment in biopolymer, viz. barium (Ba)-alginate beads. The beads were characterized using SEM. Batch dye degradation studies were conducted using Reactive black Water soluble Nontoxic Natural substances (WNN) dye which is one of the most hazardous dyes used in textile industries. Effect of contact time, effect of pH, initial dye concentration, adsorbent dosage, isotherm and kinetic studies were carried out.

Keywords: ammonium ferrous sulfate solution, barium, alginate beads, reactive black WNN dye, zero valent iron nanoparticles

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Authors: Torchane Lazhar

Abstract:

In this work, our task consists in optimizing the nitriding treatment at low-temperature of the steel 32CrMoV13 by the way of the mixtures of ammonia gas, nitrogen and hydrogen to improve the mechanical properties of the surface (good wear resistance, friction and corrosion), and of the diffusion layer of the nitrogen (good resistance to fatigue and good tenacity with heart). By limiting our work to the pure iron and to the alloys iron-chromium and iron-chrome-carbon, we have studied the various parameters which manage the nitriding: flow rate and composition of the gaseous phase, the interaction chromium-nitrogen and chromium-carbon by the help of experiments of nitriding realized in the laboratory by thermogravimetry. The acquired knowledge have been applied by the mastery of the growth of the combination layer on the diffusion layer in the case of the industrial steel 32CrMoV13.

Keywords: diffusion of nitrogen, gaseous nitriding, layer growth kinetic, steel

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Authors: Piotr Kacejko, Lukasz Grabowski, Zdzislaw Kaminski

Abstract:

This paper discusses a model of fuel consumption and on-board electricity generation. Rapid changes in speed result in a constantly changing kinetic energy accumulated in a bus mass and an increased fuel consumption due to hardly recuperated kinetic energy. The model is based on the results achieved from chassis dynamometer, airport and city street researches. The verified model was applied to simulate the on-board electricity generation during the Japanese JE05 Emission Test Cycle. The simulations were performed for several values of vehicle mass and electrical load applied to on-board devices. The research results show that driving dynamics has an impact on a consumption of fuel to drive alternators.

Keywords: city bus, heavy duty vehicle, Japanese JE05 test cycle, power generation

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Authors: Kumaresh Selvakumar, Man Young Kim

Abstract:

A wet scrubber is an air pollution control device that removes particulate matter and acid gases from waste gas streams found in marine engine exhaust. If the flue gases in the exhaust is employed for CFD simulation, it makes the problem complicate due to the involvement of emissions. Owing to the fact, the scrubber system in this paper is handled with appropriate approach by designing with the flow properties of hot air and water droplet injections to evaluate the flow behavior inside the system. Since the wet scrubber has the capability of operating over wide range of mixture compositions, the current scrubber model with the designing approach doesn’t deviate from the actual behavior of the system. The scrubber design is constructed with engine exhaust pipe with the purpose of measuring the flow properties inside the scrubber by the influence of exhaust pipe characteristics. The flow properties are computed by the thermodynamic variables such as temperature and pressure with the flow velocity. In this work, numerical analyses have been conducted for the flow of fluid in the scrubber system through CFD technique.

Keywords: wet scrubber, water droplet injections, thermodynamic variables, CFD technique

Procedia PDF Downloads 345