Search results for: thermodynamic equilibrium

Authors: T. Zergoug, S. E. H. Abaidia, A. Nedjar, M. Y. Mokeddem

Abstract:

Physical properties of uranium di-nitride (UN2) were investigated in detail using first principles calculations based on density functional theory. To treat the strong correlation effects caused by 5f Uranium valence electrons, on-site Coulomb interaction correction via the Hubbard-like term, U (DFT+U) was employed. The UN2 structural, mechanical and thermodynamic properties were calculated within DFT and Various U of DFT+U approach. The Perdew–Burke–Ernzerhof (PBE.5.2) version of the generalized gradient approximation (GGA) is used to describe the exchange-correlation with the projector-augmented wave (PAW) pseudo potentials. A comparative study shows that results are improved by using the Hubbard formalism for a certain U value correction like the structural parameter. For some physical properties the variation versus Hubbard U is strong like Young modulus but for others it is weakly noticeable such as the density of state (DOS) or bulk modulus. We noticed also that up from U=7.5 eV, elastic results become not conform to the cubic cell elastic criteria since the C44 values turn out to be negative.

Keywords: uranium diNitride, UN2, DFT+U, elastic properties

Procedia PDF Downloads 426

Authors: Rahele Mosleh

Abstract:

This paper gives a survey of results on global stability of extended Ross model for malaria by constructing some elegant Lyapunov functions for two cases of epidemic, including disease-free and endemic occasions. The model is a nonlinear seven-dimensional system of ordinary differential equations that simulates this phenomenon in a more realistic fashion. We discuss the existence of positive disease-free and endemic equilibrium points of the model. It is stated that extended Ross model possesses invariant solutions for human and mosquito in a specific domain of the system.

Keywords: global stability, invariant solutions, Lyapunov function, stationary points

Procedia PDF Downloads 149

Authors: Bendjaballah Malek; Makhlouf Mohammed Rabeh; Boukerche Imane; Benhamza Mohammed El Hocine

Abstract:

In this study, chitosan was derived from Parapenaeus longirostris shrimp shells sourced from a local market in Annaba, eastern Algeria. The extraction process entailed four chemical stages: demineralization, deproteinization, decolorization, and deacetylation. The degree of deacetylation was calculated to be 80.86 %. The extracted chitosan was physically altered to synthesize chitosan beads and characterized via FTIR and XRD analysis. These beads were employed to eliminate cadmium ions from synthetic water. The batch adsorption process was optimized by analyzing the impact of contact time, pH, adsorbent dose, and temperature. The adsorption capacity of and Cd+2 on chitosan beads was found to be 6.83 mg/g and 7.94 mg/g, respectively. The kinetic adsorption of Cd+2 conformed to the pseudo-first-order model, while the isotherm study indicated that the Langmuir Isotherm model well described the adsorption of cadmium . A thermodynamic analysis demonstrated that the adsorption of Cd+2 on chitosan beads is spontaneous and exothermic.

Keywords: Cd, chitosan, chitosanbeds, bioadsorbent

Procedia PDF Downloads 70

Authors: Soheil Mohtaram, Wu Weidong, Yashar Aryanfar

Abstract:

This research investigates the points with heat recovery potential in a triple-pressure cogeneration combined cycle power plant and determines the amount of waste heat that can be recovered. A modified cycle arrangement is then adopted for accessing thermal potentials. Modeling the energy system is followed by thermodynamic and energetic evaluation, and then the price of the manufactured products is also determined using the Total Revenue Requirement (TRR) method and term economic analysis. The results of optimization are then presented in a Pareto chart diagram by implementing a new model with dual objective functions, which include power cost and produce heat. This model can be utilized to identify the optimal operating point for such power plants based on electricity and heat prices in different regions.

Keywords: heat loss, recycling, unused energy, efficient production, optimization, triple-pressure cogeneration

Procedia PDF Downloads 60

Authors: Chang Liu, Nuria Fiol, Isabel Villaescusa, Jordi Poch

Abstract:

Over the last decades, biosorption has been an alternative to costly wastewaters treatment for metal removal. Most of the literature on metal biosorption was devoted to studying of single metal ions but nowadays studies on multi-components biosorption are booming. Hexavalent chromium is usually found in mixtures with divalent metal ions in industries wastewaters. However, studies on the simultaneous removal of Cr(VI) and divalent metals are hardly found and the cooperative or competitive mechanism governing each metal ions sorption is still unclear. In this work, simultaneous sorption of Cr(VI) and Cu(II) from their binary mixtures by using sweet potato vine (SPV) was investigated. Sweet potato is one of the four major grain crops in China. Each year about 2000 tons of SPV are generated as by-products. SPV could be a low-cost biosorbent for metal ions due to its rich in cellulose and lignin. In this work, the sorption of Cr(VI) and Cu(II) from their binary mixtures solutions was studied by using SPV sorbent. Equilibrium studies were carried out in binary mixtures in which Cr(VI) and Cu(II) concentration was both varied between 0.1 mM and 0.3 mM, Cr(VI) and Cu(II) single solutions were also prepared as comparison. All the experiments were performed at pH 3±0.05 under 30±2°C for 7 days to make sure sorption achieved equilibrium. Results showed that (i) chromium was partially (10.93%-42.04%) eliminated under studied conditions through reduction and sorption of hexavalent and trivalent forms. The presence of Cu(II) exerts a synergistic effect on the overall sorption process in all the cases of the 0.1-0.3 mM binary mixtures concentration range. (ii) Cr(VI) removal by SPV is favoured by the presence of Cu(II) in solution, because more protons needed for Cr(VI) reduction are available due to Cu(II)-proton competition; however sorption of the formed Cr(III) is unfavoured as a result of the competition between Cr(III) and Cu(II) for protons and sorbent active sites. (iii) Copper was partially (9.26%-13.91%) sorbed onto SPV under studied conditions. The presence of Cr(VI) in binary mixtures also exerts a synergistic effect on the Cu(II) removal in all the cases of the 0.1-0.3 mM binary mixtures concentration range. The results of the present work indicate that sweet potato vine can be successfully employed for the simultaneously removal of Cr(VI) and Cu(II) in binary mixtures, taking advantage of the synergistic effect provoked by one of the metal ion to each other, even though the acquisition of higher removal yields has to be further investigated. Acknowledgements—This work has been financially supported by Ministry of Human Resources and Social Security of PRC (Anhui15), Education Department of Anhui Province (KJ2016A270) and Anhui Normal University (2015rcpy33, 2014bsqdjj53).

Keywords: sweet potato vine, chromium reduction, divalent metal, synergistic sorption

Procedia PDF Downloads 150

Authors: Pauline E. Ngo-Henha

Abstract:

Existing turnover intention theories are reviewed in this paper. This review was conducted with the help of the search keyword “turnover intention theories” in Google Scholar during the month of July 2017. These theories include: The Theory of Organizational Equilibrium (TOE), Social Exchange Theory, Job Embeddedness Theory, Herzberg’s Two-Factor Theory, the Resource-Based View, Equity Theory, Human Capital Theory, and the Expectancy Theory. One of the limitations of this review paper is that data were only collected from Google Scholar where many papers were sometimes not freely accessible. However, this paper attempts to contribute to the research in clarifying the distinction between theories and models in the context of turnover intention.

Keywords: Literature Review, Theory, Turnover, Turnover intention

Procedia PDF Downloads 423

Authors: Yoonah Lee, Richard Kyung

Abstract:

With technological advances in the computational biomedical field, the ability to measure neurotransmitters’ chemical imbalances that affect depression and anxiety has been established. By comparing the thermodynamics stability of amino acid supplements, such as glutamine, tyrosine, phe-nylalanine, and methionine, this research analyzes mood-regulating neurotransmitters, amino acid supplements, and antipsychotic substances (ie. Reserpine molecule and CRF complexes) in relation to depression and anxiety and suggests alternative complexes that are low in energy to act as more efficient treatments for mood disorders. To determine a molecule’s thermodynamic stability, this research examines the molecular energy using Avogadro, a software for building virtual molecules and calculating optimized geometry using GAFF (General Amber Force Field) and UFF (Universal Force Field). The molecules, built using Avogadro, is analyzed using their theoretical values and atomic properties.

Keywords: amino acids, anxiety, depression, neurotransmitters

Procedia PDF Downloads 148

Authors: Rob Schindler

Abstract:

Industry-standard methods of mitigating erosion of seabed sediments rely on ‘hard engineering’ approaches which have numerous environmental shortcomings: (1) direct loss of habitat by smothering of benthic species, (2) disruption of sediment transport processes, damaging geomorphic and ecosystem functionality (3) generation of secondary erosion problems, (4) introduction of material that may propagate non-local species, and (5) provision of pathways for the spread of invasive species. Recent studies have also revealed the importance of biological cohesion, the result of naturally occurring extra-cellular polymeric substances (EPS), in stabilizing natural sediments. Mimicking the strong bonding kinetics through the deliberate addition of EPS to sediments – henceforth termed ‘biostabilisation’ - offers a means in which to mitigate against erosion induced by structures or episodic increases in hydrodynamic forcing (e.g. storms and floods) whilst avoiding, or reducing, hard engineering. Here we present unique experiments that systematically examine how biostabilisation reduces scour around a monopile in a current, a first step to realizing the potential of this new method of scouring reduction for a wide range of engineering purposes in aquatic substrates. Experiments were performed in Plymouth University’s recirculating sediment flume which includes a recessed scour pit. The model monopile was 0.048 m in diameter, D. Assuming a prototype monopile diameter of 2.0 m yields a geometric ratio of 41.67. When applied to a 10 m prototype water depth this yields a model depth, d, of 0.24 m. The sediment pit containing the monopile was filled with different biostabilised substrata prepared using a mixture of fine sand (D50 = 230 μm) and EPS (Xanthan gum). Nine sand-EPS mixtures were examined spanning EPS contents of 0.0% < b0 < 0.50%. Scour development was measured using a laser point gauge along a 530 mm centreline at 10 mm increments at regular periods over 5 h. Maximum scour depth and excavated area were determined at different time steps and plotted against time to yield equilibrium values. After 5 hours the current was stopped and a detailed scan of the final scour morphology was taken. Results show that increasing EPS content causes a progressive reduction in the equilibrium depth and lateral extent of scour, and hence excavated material. Very small amounts equating to natural communities (< 0.1% by mass) reduce scour rate, depth and extent of scour around monopiles. Furthermore, the strong linear relationships between EPS content, equilibrium scour depth, excavation area and timescales of scouring offer a simple index on which to modify existing scour prediction methods. We conclude that the biostabilisation of sediments with EPS may offer a simple, cost-effective and ecologically sensitive means of reducing scour in a range of contexts including OWFs, bridge piers, pipeline installation, and void filling in rock armour. Biostabilisation may also reduce economic costs through (1) Use of existing site sediments, or waste dredged sediments (2) Reduced fabrication of materials, (3) Lower transport costs, (4) Less dependence on specialist vessels and precise sub-sea assembly. Further, its potential environmental credentials may allow sensitive use of the seabed in marine protection zones across the globe.

Keywords: biostabilisation, EPS, marine, scour

Procedia PDF Downloads 149

Authors: F. Boudet, V. Galano, D. Gmira, L. Munoz, A. Reina

Abstract:

Commodities pricing needs a specific approach as they are often linked to each other and so are expectedly doing their prices. They are called co-integrated when at least one stationary linear combination exists between them. Though widespread in economic literature, and even if many equilibrium relations and co-movements exist in the economy, this principle of co-movement is not developed in derivatives field. The present study focuses on the following problem: How can the price of a forward agreement on a commodity be simulated, when it is co-integrated with other ones? Theoretical analysis is developed from Gibson-Schwartz model and an analytical solution is given for short maturities contracts and under risk-neutral conditions. The application has been made to crude oil and heating oil energy commodities and result confirms the applicability of proposed method.

Keywords: co-integration, commodities, forward pricing, Gibson-Schwartz

Procedia PDF Downloads 261

Authors: Saria Abed, Tahar Khir, Ammar Ben Brahim

Abstract:

A thermo-exergy optimization of a gas turbine cycle with two different regenerator designs is established. A comparison was made between the performance of the two regenerators and their roles in improving the cycle efficiencies. The effect of operational parameters (the pressure ratio of the compressor, the ambient temperature, excess of air, geometric parameters of the regenerators, etc.) on thermal efficiencies, the exergy efficiencies, and irreversibilities were studied using thermal balances and quantitative exegetic equilibrium for each component and for the whole system. The results are given graphically by using the EES software, and an appropriate discussion and conclusion was made.

Keywords: exergy efficiency, gas turbine, heat transfer, irreversibility, optimization, regenerator, thermal efficiency

Procedia PDF Downloads 432

Authors: L. Belounar, K. Gerraiche, C. Rebiai, S. Benmebarek

Abstract:

This paper presents the development of a new three dimensional brick finite element by the use of the strain based approach for the linear analysis of plate bending behavior. The developed element has the three essential external degrees of freedom (U, V and W) at each of the eight corner nodes. The displacements field of the developed element is based on assumed functions for the various strains satisfying the compatibility and the equilibrium equations. The performance of this element is evaluated on several problems related to thick and thin plate bending in linear analysis. The obtained results show the good performances and accuracy of the present element.

Keywords: brick element, strain approach, plate bending, civil engineering

Procedia PDF Downloads 464

Authors: Alibakhsh Kasaeian, Mohammad Sameti, Zahra Noori, Mona Rastgoo Bahambari

Abstract:

Nowadays, the parabolic trough solar collector technology has become the most promising large-scale technology among various solar thermal generations. In this paper, a detailed numerical heat transfer model for a parabolic trough collector with nanofluid is presented based on the finite difference approach for which a MATLAB code was developed. The model was used to simulate the performance of a parabolic trough solar collector’s linear receiver, called a heat collector element (HCE). In this model, the heat collector element of the receiver was discretized into several segments in axial directions and energy balances were used for each control volume. All the heat transfer correlations, the thermodynamic equations and the optical properties were considered in details and the set of algebraic equations were solved simultaneously using iterative numerical solutions. The modeling assumptions and limitations are also discussed, along with recommendations for model improvement.

Keywords: heat transfer, nanofluid, numerical analysis, trough

Procedia PDF Downloads 353

Authors: Sutapa Mondal Roy, Suban K. Sahoo

Abstract:

The primary aim of this work is to synthesis silver nanoparticles (AgNPs) through environmentally benign routes to avoid any chemical toxicity related undesired side effects. The nanoparticles were stabilized with drug ciprofloxacin (Cp) and were studied for their effectiveness as drug delivery agent. Targeted drug delivery improves the therapeutic potential of drugs at the diseased site as well as lowers the overall dose and undesired side effects. The small size of nanoparticles greatly facilitates the transport of active agents (drugs) across biological membranes and allows them to pass through the smallest capillaries in the body that are 5-6 μm in diameter, and can minimize possible undesired side effects. AgNPs are non-toxic, inert, stable, and has a high binding capacity and thus can be considered as biomaterials. AgNPs were synthesized from the nutrient broth supernatant after the culture of environment-friendly bacteria Bacillus subtilis. The AgNPs were found to show the surface plasmon resonance (SPR) band at 425 nm. The Cp capped Ag nanoparticles formation was complete within 30 minutes, which was confirmed from absorbance spectroscopy. Physico-chemical nature of the AgNPs-Cp system was confirmed by Dynamic Light Scattering (DLS), Transmission Electron Microscopy (TEM) etc. The AgNPs-Cp system size was found to be in the range of 30-40 nm. To monitor the kinetics of drug release from the surface of nanoparticles, the release of Cp was carried out by careful dialysis keeping AgNPs-Cp system inside the dialysis bag at pH 7.4 over time. The drug release was almost complete after 30 hrs. During the drug delivery process, to understand the AgNPs-Cp system in a better way, the sincere theoretical investigation is been performed employing Density Functional Theory. Electronic charge transfer, electron density, binding energy as well as thermodynamic properties like enthalpy, entropy, Gibbs free energy etc. has been predicted. The electronic and thermodynamic properties, governed by the AgNPs-Cp interactions, indicate that the formation of AgNPs-Cp system is exothermic i.e. thermodynamically favorable process. The binding energy and charge transfer analysis implies the optimum stability of the AgNPs-Cp system. Thus, the synthesized Cp-Ag nanoparticles can be effectively used for biological purposes due to its environmentally benign routes of synthesis procedures, which is clean, biocompatible, non-toxic, safe, cost-effective, sustainable and eco-friendly. The Cp-AgNPs as biomaterials can be successfully used for drug delivery procedures due to slow release of drug from nanoparticles over a considerable period of time. The kinetics of the drug release show that this drug-nanoparticle assembly can be effectively used as potential tools for therapeutic applications. The ease of synthetic procedure, lack of possible chemical toxicity and their biological activity along with excellent application as drug delivery agent will open up vista of using nanoparticles as effective and successful drug delivery agent to be used in modern days.

Keywords: silver nanoparticles, ciprofloxacin, density functional theory, drug delivery

Procedia PDF Downloads 365

Authors: Zhen Wu, David Lupien St-Pierre, Georges Abdul-Nour

Abstract:

In decision making under strict uncertainty, decision makers have to choose a decision without any information about the states of nature. The classic criteria of Laplace, Wald, Savage, Hurwicz and Starr are introduced and compared in a case study of sewer network planning. Furthermore, results from different criteria are discussed and analyzed. Moreover, this paper discusses the idea that decision making under strict uncertainty (DMUSU) can be viewed as a two-player game and thus be solved by a solution concept in game theory: Nash equilibrium.

Keywords: decision criteria, decision making, sewer network planning, decision making, strict uncertainty

Procedia PDF Downloads 534

Authors: O. E. Akinyemi, P. O. Alege, O. O. Ajayi, L. A. Amaghionyediwe, A. A. Ogundipe

Abstract:

Nigeria as an oil-producing developing country in Africa is one of the many countries that had been subsidizing consumption of fossil fuel. Despite the numerous advantage of this policy ranging from increased energy access, fostering economic and industrial development, protecting the poor households from oil price shocks, political considerations, among others; they have been found to impose economic cost, wasteful, inefficient, create price distortions discourage investment in the energy sector and contribute to environmental pollution. These negative consequences coupled with the fact that the policy had not been very successful at achieving some of its stated objectives, led to a number of organisations and countries such as the Group of 7 (G7), World Bank, International Monetary Fund (IMF), International Energy Agency (IEA), Organisation for Economic Co-operation and Development (OECD), among others call for global effort towards reforming fossil fuel subsidies. This call became necessary in view of seeking ways to harmonise certain existing policies which may by design hamper current effort at tackling environmental concerns such as climate change. This is in addition to driving a green growth strategy and low carbon development in achieving sustainable development. The energy sector is identified to play a vital role. This study thus investigates the prospects of using fuel subsidy reform as a viable tool in driving an economy that de-emphasizes carbon growth in Nigeria. The method used is the Johansen and Engle-Granger two-step Co-integration procedure in order to investigate the existence or otherwise of a long-run equilibrium relationship for the period 1971 to 2011. Its theoretical framework is rooted in the Environmental Kuznet Curve (EKC) hypothesis. In developing three case scenarios (case of subsidy payment, no subsidy payment and effective subsidy), findings from the study supported evidence of a long run sustainable equilibrium model. Also, estimation results reflected that the first and the second scenario do not significantly influence the indicator of environmental quality. The implication of this is that in reforming fuel subsidy to drive environmental quality for an economy like Nigeria, strong and effective regulatory framework (measure that was interacted with fuel subsidy to yield effective subsidy) is essential.

Keywords: environmental quality, fuel subsidy, green growth, low carbon growth strategy

Procedia PDF Downloads 303

Authors: Ju Hyun Won, Seok Hong Min, Tae Kwon Ha

Abstract:

Phase equilibria of AZ91D Mg alloys for nonflammable use, containing Ca and Y, were carried out by using FactSage® and FTLite database, which revealed that solid solution treatment, could be performed at temperatures from 400 to 450 °C. Solid solution treatment of AZ91D Mg alloy without Ca and Y was successfully conducted at 420 °C and supersaturated microstructure with all beta phase resolved into matrix was obtained. In the case of AZ91D Mg alloy with some Ca and Y, however, a little amount of intermetallic particles were observed after solid solution treatment. After solid solution treatment, each alloy was annealed at temperatures of 180 and 200 °C for time intervals from 1 min to 48 hrs and hardness of each condition was measured by micro-Vickers method. Peak aging conditions were deduced as at the temperature of 200 °C for 10 hrs.

Keywords: Mg alloy, AZ91D, nonflammable alloy, phase equilibrium, peak aging

Procedia PDF Downloads 411

Authors: Qamar J. A. Khan, Fatma Ahmed Al Kharousi

Abstract:

A prey-predator eco-epidemiological model is studied where transmission of the disease between infected and uninfected prey is nonlinear. The interaction of the predator with infected and uninfected prey species depend on their numerical superiority. Harvesting of both uninfected and infected prey is considered. Stability analysis is carried out for equilibrium values. Using the parameter µ, the death rate of infected prey as a bifurcation parameter it is shown that Hopf bifurcation could occur. The theoretical results are compared with numerical results for different set of parameters.

Keywords: bifurcation, optimal harvesting, predator, prey, stability

Procedia PDF Downloads 283

Authors: Hakimeh Sharififard, Mansooreh Soleimani

Abstract:

In this work, the magnetic activated carbon nanocomposite (Fe-CAC) has been synthesized by anchorage iron hydr(oxide) nanoparticles onto commercial activated carbon (CAC) surface and characterized using BET, XRF, SEM techniques. The influence of various removal parameters such as pH, contact time and initial concentration of vanadium on vanadium removal was evaluated using CAC and Fe-CAC in batch method. The sorption isotherms were studied using Langmuir, Freundlich and Dubinin–Radushkevich (D–R) isotherm models. These equilibrium data were well described by the Freundlich model. Results showed that CAC had the vanadium adsorption capacity of 37.87 mg/g, while the Fe-AC was able to adsorb 119.01 mg/g of vanadium. Kinetic data was found to confirm pseudo-second-order kinetic model for both adsorbents.

Keywords: magnetic activated carbon, remove, vanadium, nanocomposite, freundlich

Procedia PDF Downloads 436

Authors: N. P. D. Tran, H. Q. D. Nguyen, M. C. Yang

Abstract:

In this study, contact lenses were prepared through the polymerization of tris-(trimethyl-silyl-propyl-methacrylate) (TRIS), N,N-dimethylacrylamide (DMA), N-vinylpyrrolidone (NVP), and cross-linked with ethylene glycol dimethylacrylate (EGDMA). The equilibrium water content (EWC), oxygen permeability (Dk), light transmittance, and in vitro cytotoxicity of TRIS-DMA-NVP with various ratios were measured. The results showed that the EWC increased while the Dk decreased with the increase of NVP content. For the sample with 25 wt% NVP, the EWC attained 53% whereas the Dk decreased to 46 barrers. All these lenses exhibited light transmittance over than 95%. In addition, all these lenses exhibited no inhibition to the growth of L292 fibroblasts. Thus, this study showed that TRIS-DMA-NVP can be applicable for making contact lens.

Keywords: DMA, TRIS, NVP, silicone hydrogel, contact lens

Procedia PDF Downloads 303

Authors: F. Amireche, I. Mokbel, J. Jose, B. F. Belaribi

Abstract:

The experimental vapour-liquid equilibria (VLE) at isothermal conditions and excess molar Gibbs energies GE are carried out for the three binary mixtures: 1, 2- dichloroethane + ethylene glycol dimethyl ether, + diethylene glycol dimethyl ether or + diethylene glycol diethyl ether, at ten temperatures ranging from 273 to 353.15 K. A good static device was employed for these measurements. The VLE data were reduced using the Redlich-Kister equation by taking into consideration the vapour pressure non-ideality in terms of the second molar virial coefficient. The experimental data were compared to the results predicted with the DISQUAC and Dortmund UNIFAC group contribution models for the total pressures P, the excess molar Gibbs energies GE and the excess molar enthalpies HE.

Keywords: Disquac model, Dortmund UNIFAC model, 1, 2- dichloroethane, excess molar Gibbs energies GE, polyethers, VLE

Procedia PDF Downloads 253

Authors: Kanpop Saion, Sakreya Chitwong

Abstract:

Control of superheated steam temperature in the steam generation is essential for the efficiency safety and increment age of the boiler. Conventional cascade PID temperature control in the super heater is known to be efficient to compensate disturbance. However, the complex of thermal power plant due to nonlinearity, load disturbance and time delay of steam of superheater system is bigger than other control systems. The cascade loop with feed forward steam temperature control with energy balance compensator using thermodynamic model has been used for the compensation the complex structure of superheater. In order to improve the performance of steam temperature control. The experiment is implemented for 100% load steady and load changing state. The cascade with feed forward with energy balance steam temperature control has stabilized the system as well.

Keywords: cascade with feed forward, boiler, superheated steam temperature control, enthalpy balance

Procedia PDF Downloads 291

Authors: Taher S. Ababneh, Taghreed M. A. Jazzazi, Tareq M. A. Alshboul

Abstract:

The inhibiting action against aluminum corrosion by three derivatives of 1,8-bis (benzylideneamino) naphthalene (BN) Schiff base has been investigated by means of DFT quantum chemical calculations at the B3LYP/6-31G(d) level of theory. The derivatives (CBN, NBN and MBN) were prepared from the condensation reaction of 1,8-diaminonaphthalene with substituted benzaldehyde (4-CN, 3-NO₂ and 3,4-(OMe)₂, respectively). Calculations were conducted to study the adsorption of each Schiff base on aluminum surface to evaluate its potential as a corrosion inhibitor. The computational structural features and electronic properties of each derivative such as relative energies and energies of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) have been reported. Thermodynamic functions and quantum chemical parameters such as the hardness of the inhibitor, the softness and the electrophilicity index were calculated to determine the derivative of the highest inhibition efficiency.

Keywords: corrosion, aluminum, DFT calculation, 1, 8-diaminonaphthalene, benzaldehyde

Procedia PDF Downloads 322

Authors: A. M. Ahmed, Mona A. Darwish

Abstract:

Removal of Ni++ ions from aqueous solution by sorption ontoNano-bentonite was investigated. Experiments were carried out as a function amount of Nano-bentonite, pH, concentration of metal, constant time, agitation speed and temperature. The adsorption parameter of metal ions followed the Langmuir Freundlich adsorption isotherm were applied to analyze adsorption data. The adsorption process has fit pseudo-second order kinetic models. Thermodynamics parameters e.g.ΔG*, ΔS °and ΔH ° of adsorption process have also been calculated and the sorption process was found to be endothermic. The adsorption process has fit pseudo-second order kinetic models. Langmuir and Freundich adsorption isotherm models were applied to analyze adsorption data and both were found to be applicable to the adsorption process. Thermodynamic parameters, e.g., ∆G °, ∆S ° and ∆H ° of the on-going adsorption process have also been calculated and the sorption process was found to be endothermic. Finally, it can be seen that Bentonite was found to be more effective for the removal of Ni (II) same with some experimental conditions.

Keywords: waste water, nickel, bentonite, adsorption

Procedia PDF Downloads 233

Authors: Hakim T. Kadhim, Faris A. Jabbar, Aldo Rona, Audrius Bagdanaviciu

Abstract:

Computer-based optimization techniques can be employed to improve the efficiency of energy conversions processes, including reducing the aerodynamic loss in a thermal power plant turbomachine. In this paper, towards mitigating secondary flow losses, a design optimization workflow is implemented for the casing geometry of a 1.5 stage axial flow turbine that improves the turbine isentropic efficiency. The improved turbine is used in an open thermodynamic gas cycle with regeneration and cogeneration. Performance estimates are obtained by the commercial software Cycle – Tempo. Design and off design conditions are considered as well as variations in inlet air temperature. Reductions in both the natural gas specific fuel consumption and in CO₂ emissions are predicted by using the gas turbine cycle fitted with the new casing design. These gains are attractive towards enhancing the competitiveness and reducing the environmental impact of thermal power plant.

Keywords: axial flow turbine, computational fluid dynamics, gas turbine power plant, optimization

Procedia PDF Downloads 138

Authors: V. Lokesh, M. Manjunathan, S. Sairam, K. Saithsh Kumar, R. Anantharaj

Abstract:

The densities of pure and its binary mixtures of 1-Butyl-3-methyl imidazolium bis (trifluoro methyl sulfonyl) imide and 1–Ethyl-3-methyl imidazolium ethyl sulphate at different temperature, over the entire composition range were measured at 293.15, 298.15, 303.15, 308.15, 313.15, 318.15, 323.15, 328.15, 33.15, 338.15, 343.15 K. In this study, the liquid-liquid extraction procedure was used. From this experimental data, the excess molar volumes, apparent molar volume, partial molar volumes and the excess partial molar volumes have been calculated for over the whole composition range. Hence, the effect of temperature and composition on all derived thermodynamic properties of this binary mixture will be discussed in terms of intermolecular interactions.

Keywords: ionic liquid, interaction energy, effect of temperature, effect of composition

Procedia PDF Downloads 153

Authors: Aref Yazdani, Ali Tofighi

Abstract:

We study a simulative model for production of stable micro black holes based on investigation on thermodynamics of LHC experiment. We show that how this production can be achieved through a thermodynamic process of stability. Indeed, this process can be done through a very small amount of powerful fuel. By applying the second law of black hole thermodynamics at the scale of quantum gravity and perturbation expansion of the given entropy function, a time-dependent potential function is obtained which is illustrated with exact numerical values in higher dimensions. Seeking for the conditions for stability of micro black holes is another purpose of this study. This is proven through an injection method of putting the exact amount of energy into the final phase of the production which is equivalent to the same energy injection into the center of collision at the LHC in order to stabilize the produced particles. Injection of energy into the center of collision at the LHC is a new pattern that it is worth a try for the first time.

Keywords: micro black holes, LHC experiment, black holes thermodynamics, extra dimensions model

Procedia PDF Downloads 126

Authors: Végh Ádám, Mekler Csaba, Dezső András, Szabó Dávid, Stomp Dávid, Kaptay György

Abstract:

Grain boundary segregation transition (GBST) has been calculated by a thermodynamic model in binary alloys. The method is used on cementite (Fe3C) segregation in base-centered cubic (ferrite) iron (Fe) in the Fe-C binary system. The GBST line is shown in the Fe3C lacking part of the phase diagram with high solvent (Fe) concentration. At a lower solute content (C) or at higher temperature the grain boundary is composed mostly of the solvent atoms (Fe). On higher concentration compared to the GBST line or at lower temperature a phase transformation occurs at the grain boundary, the latter mostly composed of the associates (Fe3C). These low-segregation and high-segregation states are first order interfacial phase transitions of the grain boundary and can be transformed into each other reversibly. These occur when the GBST line is crossed by changing the bulk composition or temperature.

Keywords: GBST, cementite, segregation, Fe-C alloy

Procedia PDF Downloads 567

Authors: A. S. Mousa, F. Shoman

Abstract:

We present a discrete game theoretical model with homogeneous individuals who make simultaneous decisions. In this model the strategy space of all individuals is a discrete and dichotomous set which consists of two strategies. We fully characterize the coherent, split and mixed strategies that form Nash equilibria and we determine the corresponding Nash domains for all individuals. We find all strategic thresholds in which individuals can change their mind if small perturbations in the parameters of the model occurs.

Keywords: coherent strategy, split strategy, pure strategy, mixed strategy, Nash equilibrium, game theory

Procedia PDF Downloads 126

Authors: M. Khalfa, H. Khachai, F. Chiker, K. Bougherara, R. Khenata, G. Murtaza, M. Harmel

Abstract:

A theoretical study of structural, elastic, electronic and thermodynamic properties of Fe2VX, (with X = Al and Ga), were studied by means of the full-relativistic version of the full-potential augmented plane wave plus local orbitals method. For exchange and correlation potential we used both generalized-gradient approximation (GGA) and local-density approximation (LDA). Our calculated ground state properties like as lattice constants, bulk modulus and elastic constants appear more accurate when we employed the GGA rather than the LDA approximation, and these results agree very well with the available experimental and theoretical data. Further, prediction of the thermal effects on some macroscopic properties of Fe2VAl and Fe2VGa are given in this paper using the quasi-harmonic Debye model in which the lattice vibrations are taken into account. We have obtained successfully the variations of the primitive cell volume, volume expansion coefficient, heat capacities and Debye temperature with pressure and temperature in the ranges of 0–40 GPa and 0–1500 K.

Keywords: full Heusler, FP-LAPW, electronic properties, thermal properties

Procedia PDF Downloads 468

Authors: Pauline Bredy, Yves Schuurman, David Farrusseng

Abstract:

To fulfill climate objectives, the production of synthetic e-fuels using CO₂ as a raw material appears as part of the solution. In particular, Power-to-Liquid (PtL) concept combines CO₂ with hydrogen supplied from water electrolysis, powered by renewable sources, which is currently gaining interest as it allows the production of sustainable fossil-free liquid fuels. The proposed process discussed here is an upgrading of the well-known Fischer-Tropsch synthesis. The concept deals with two cascade reactions in one pot, with first the conversion of CO₂ into CO via the reverse water gas shift (RWGS) reaction, which is then followed by the Fischer-Tropsch Synthesis (FTS). Instead of using a Fe-based catalyst, which can carry out both reactions, we have chosen the strategy to decouple the two functions (RWGS and FT) on two different catalysts within the same reactor. The FTS shall shift the equilibrium of the RWGS reaction (which alone would be limited to 15-20% of conversion at 250°C) by converting the CO into hydrocarbons. This strategy shall enable optimization of the catalyst pair and thus lower the temperature of the reaction thanks to the equilibrium shift to gain selectivity in the liquid fraction. The challenge lies in maximizing the activity of the RWGS catalyst but also in the ability of the FT catalyst to be highly selective. Methane production is the main concern as the energetic barrier of CH₄ formation is generally lower than that of the RWGS reaction, so the goal will be to minimize methane selectivity. Here we report the study of different combinations of copper-based RWGS catalysts with different cobalt-based FTS catalysts. We investigated their behaviors under mild process conditions by the use of high-throughput experimentation. Our results show that at 250°C and 20 bars, Cobalt catalysts mainly act as methanation catalysts. Indeed, CH₄ selectivity never drops under 80% despite the addition of various protomers (Nb, K, Pt, Cu) on the catalyst and its coupling with active RWGS catalysts. However, we show that the activity of the RWGS catalyst has an impact and can lead to longer hydrocarbons chains selectivities (C₂⁺) of about 10%. We studied the influence of the reduction temperature on the activity and selectivity of the tandem catalyst system. Similar selectivity and conversion were obtained at reduction temperatures between 250-400°C. This leads to the question of the active phase of the cobalt catalysts, which is currently investigated by magnetic measurements and DRIFTS. Thus, in coupling it with a more selective FT catalyst, better results are expected. This was achieved using a cobalt/iron FTS catalyst. The CH₄ selectivity dropped to 62% at 265°C, 20 bars, and a GHSV of 2500ml/h/gcat. We propose that the conditions used for the cobalt catalysts could have generated this methanation because these catalysts are known to have their best performance around 210°C in classical FTS, whereas the iron catalysts are more flexible but are also known to have an RWGS activity.

Keywords: cobalt-copper catalytic systems, CO₂-hydrogenation, Fischer-Tropsch synthesis, hydrocarbons, low-temperature process

Procedia PDF Downloads 37