Search results for: thermodynamic analysis

Authors: Olumayede Emmanuel Gbenga, Adeniyi Azeez Adebayo

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Carbonyls are the first-generation products from tropospheric degradation reactions of volatile organic compounds (VOCs). This computational study examined the mechanism of removal of carbonyls from the atmosphere via hydroxyl radical. The kinetics of the reactions were computed from the activation energy (using enthalpy (ΔH**) and Gibbs free energy (ΔG**). The minimum energy path (MEP) analysis reveals that in all the molecules, the products have more stable energy than the reactants, which implies that the forward reaction is more thermodynamically favorable. The hydrogen abstraction of the aromatic aldehyde, especially without methyl substituents, is more kinetically favorable compared with the other aldehydes in the order of aromatic (without methyl or meta methyl) > alkene (short chain) > diene > long-chain aldehydes. The activation energy is much lower for the forward reaction than the backward, indicating that the forward reactions are more kinetically stable than their backward reaction. In terms of thermodynamic stability, the aromatic compounds are found to be less favorable in comparison to the aliphatic. The study concludes that the chemistry of the carbonyl bond of the aldehyde changed significantly from the reactants to the products.

Keywords: atmospheric carbonyls, oxidation, mechanism, kinetic, thermodynamic

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Authors: Morteza Ghanbarpour, Rahmatollah Khodabandeh

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In this study, second law of thermodynamic is employed to evaluate heat pipe thermal performance. In fact, nanofluids potential to decrease the entropy generation of cylindrical heat pipes are studied and the results are compared with experimental data. Some cylindrical copper heat pipes of 200 mm length and 6.35 mm outer diameter were fabricated and tested with distilled water and water based Al2O3 nanofluids with volume concentrations of 1-5% as working fluids. Nanofluids are nanotechnology-based colloidal suspensions fabricated by suspending nanoparticles in a base liquid. These fluids have shown potential to enhance heat transfer properties of the base liquids used in heat transfer application. When the working fluid undergoes between different states in heat pipe cycle the entropy is generated. Different sources of irreversibility in heat pipe thermodynamic cycle are investigated and nanofluid effect on each of these sources is studied. Both experimental and theoretical studies reveal that nanofluid is a good choice to minimize the entropy generation in heat pipe thermodynamic cycle which results in higher thermal performance and efficiency of the system.

Keywords: heat pipe, nanofluid, thermodynamics, entropy generation, thermal resistance

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Authors: M. Zemouli, K. Amara, M. Elkeurti, Y. Benallou

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We present the molecular dynamic simulations results of the structural and dynamical properties of the zinc-blende GaBi over a wide range of temperature (300-1000) K. Our simulation where performed in the framework of the three-body Tersoff potential, which accurately reproduces the lattice constants and elastic constants of the GaBi. A good agreement was found between our calculated results and the available theoretical data of the lattice constant, the bulk modulus and the cohesive energy. Our study allows us to predict the thermodynamic properties such as the specific heat and the lattice thermal expansion. In addition, this method allows us to check its ability to predict the phase transition of this compound. In particular, the transition pressure to the rock-salt phase is calculated and the results are compared with other available works.

Keywords: Gallium compounds, molecular dynamics simulations, interatomic potential thermodynamic properties, structural phase transition

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Authors: Joe Hachem, Marianne Cuif-Sjostrand, Thierry Schuhler, Dominique Orhon, Assaad Zoughaib

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The exhaust gas recirculation, EGR, implementation on gas turbines is increasingly gaining the attention of many researchers. This emerging technology presents many advantages, such as lowering the NOx emissions and facilitating post-combustion carbon capture as the carbon dioxide concentration in the cycle increases. As interesting as this technology may seem, the gas turbine, or its thermodynamic equivalent, the Brayton cycle, shows an intrinsic efficiency decrease with increasing EGR rate. In this paper, a thermodynamic model is presented to show the cycle efficiency decrease with EGR, alternative values of design parameters of both the pressure ratio (PR) and the turbine inlet temperature (TIT) are then proposed to optimize the cycle efficiency with different EGR rates. Results show that depending on the given EGR rate, both the design PR & TIT should be increased to compensate for the deficit in efficiency.

Keywords: gas turbines, exhaust gas recirculation, design parameters optimization, thermodynamic approach

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Authors: N. Alhazmi

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Knowing the thermodynamics properties of hydrocarbons is vital when it comes to analyzing the related chemical reaction outcomes and understanding the reaction process, especially in terms of petrochemical industrial applications, combustions, and catalytic reactions. However, measuring the thermodynamics properties experimentally is time-consuming and costly. In this paper, Gaussian process regression (GPR) has been used to directly predict the main thermodynamic properties - standard enthalpy of formation, standard entropy, and heat capacity -for more than 360 cyclic and non-cyclic alkanes, alkenes, and alkynes. A simple workflow has been proposed that can be applied to directly predict the main properties of any hydrocarbon by knowing its descriptors and chemical structure and can be generalized to predict the main properties of any material. The model was evaluated by calculating the statistical error R², which was more than 0.9794 for all the predicted properties.

Keywords: thermodynamic, Gaussian process regression, hydrocarbons, regression, supervised learning, entropy, enthalpy, heat capacity

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Authors: Sujin Hong, Seokyoon Moon, Heejoong Kim, Yunseok Lee, Youngjune Park

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Gas hydrate is an inclusion compound in which a low-molecular-weight gas or organic molecule is trapped inside a three-dimensional lattice structure created by water-molecule via intermolecular hydrogen bonding. It is generally formed at low temperature and high pressure, and exists as crystal structures of cubic systems − structure I, structure II, and hexagonal system − structure H. Many efforts have been made to apply them to various energy and environmental fields such as gas transportation and storage, CO₂ capture and separation, and desalination of seawater. Particularly, studies on the behavior of gas hydrates by new organic materials for CO₂ storage and various applications are underway. In this study, thermodynamic and spectroscopic analyses of the gas hydrate system were performed focusing on cyclopentanol, an organic molecule that forms gas hydrate at relatively low pressure. The thermodynamic equilibria of CH₄ and CO₂ hydrate systems including cyclopentanol were measured and spectroscopic analyses of XRD and Raman were performed. The differences in thermodynamic systems and formation kinetics of CO₂ added cyclopentane, cyclopentanol and cyclopentanone hydrate systems were compared. From the thermodynamic point of view, cyclopentanol was found to be a hydrate promotor. Spectroscopic analyses showed that cyclopentanol formed a hydrate crystal structure of cubic structure II in the presence of CH₄ and CO₂. It was found that the differences in the functional groups among the organic guest molecules significantly affected the rate of hydrate formation and the total amounts of CO₂ stored in the hydrate systems. The total amount of CO₂ stored in the cyclopentanone hydrate was found to be twice that of the amount of CO₂ stored in the cyclopentane and the cyclopentanol hydrates. The findings are expected to open up new opportunity to develop the gas hydrate based wastewater desalination technology.

Keywords: gas hydrate, CO₂, separation, desalination, formation kinetics, thermodynamic equilibria

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Authors: Renzo Castillo, George Tsatsaronis

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High-temperature ceramic membranes for air separation represents an important option to reduce the significant efficiency drops incurred in state-of-the-art cryogenic air separation for high tonnage oxygen production required in oxyfuel power stations. This study is focused on the thermodynamic analysis of two power plant model designs: the state-of-the-art supercritical 600ᵒC hard coal plant (reference power plant Nordrhein-Westfalen) and the membrane-based oxyfuel concept implemented in this reference plant. In the latter case, the oxygen is separated through a mixed-conducting hollow fiber perovskite membrane unit in the three-end operation mode, which has been simulated under vacuum conditions on the permeate side and at high-pressure conditions on the feed side. The thermodynamic performance of each plant concept is assessed by conventional exergetic analysis, which determines location, magnitude and sources of efficiency losses, and advanced exergetic analysis, where endogenous/exogenous and avoidable/unavoidable parts of exergy destruction are calculated at the component and full process level. These calculations identify thermodynamic interdependencies among components and reveal the real potential for efficiency improvements. The endogenous and exogenous exergy destruction portions are calculated by the decomposition method, a recently developed straightforward methodology, which is suitable for complex power stations with a large number of process components. Lastly, an improvement priority ranking for relevant components, as well as suggested changes in process layouts are presented for both power stations.

Keywords: exergy, carbon capture and storage, ceramic membranes, perovskite, oxyfuel combustion

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Authors: Thulane Paepae, Tumisang Seodigeng

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This paper demonstrates the use of a method of synthesizing process flowsheets using a graphical tool called the GH-plot and in particular, to look at how it can be used to compare the reactions of a combined simultaneous process with regard to their thermodynamics. The technique uses fundamental thermodynamic principles to allow the mass, energy and work balances locate the attainable region for chemical processes in a reactor. This provides guidance on what design decisions would be best suited to developing new processes that are more effective and make lower demands on raw material and energy usage.

Keywords: attainable regions, dimethyl ether, optimal reaction network, GH Space

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Authors: M. M. El-Awad

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The availability of computers and educational software nowadays helps engineering students acquire better understanding of engineering principles and their applications. With these facilities, students can perform sensitivity and optimisation analyses which were not possible in the past by using slide-rules and hand calculators. Standard textbooks in engineering thermodynamics also use software such as Engineering Equation Solver (EES) and Interactive Thermodynamics (IT) for solving calculation-intensive and design problems. Unfortunately, engineering students in most developing countries do not have access to such applications which are protected by intellectual-property rights. This paper shows how Microsoft ExcelTM and VBA (Visual Basic for Applications), which are normally distributed with personal computers and laptops, can be used as an alternative modelling platform for thermodynamic analyses and optimisation. The paper describes the VBA user-defined-functions developed for determining the refrigerants properties with Excel. For illustration, the combination is used to model and optimise the intermediate temperature for a propane/iso-butane cascade refrigeration system.

Keywords: thermodynamic optimisation, engineering education, excel, VBA, cascade refrigeration system

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Authors: Mohamed M. M. Elnasharty, Azhar M. Elwan

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Irradiation deposits energy through ionisation changing the bio-system’s net dipole, allowing the use of dielectric parameters and thermodynamic state functions related to these parameters as biophysical detectors to electrical inhomogeneity within the biosystem. This part is concerned with the effect of Moringa leaves extract, natural supplement, on the response of the biosystem to two different dose rates of irradiation. Having Hb molecule as a representative to the biosystem to be least invasive to the biosystem, dielectric measurements were used to extract the relaxation time of certain process found in the Hb spectrum within the indicated frequency window and the interrelated thermodynamic state functions were calculated from the deduced relaxation time. The results showed that relaxation time was decreased for both dose rates indicating a strong influence of Moringa on the response of biosystem and consequently Hb molecule. This influence was presented in the relaxation time and other parameters as well.

Keywords: activation energy, DC conductivity, dielectric relaxation, enthalpy change, Moringa leaves extract, relaxation time

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Authors: Forrest Kaatz, Adhemar Bultheel

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We use an informational statistical mechanics approach to study the catalytic thermodynamics of platinum and palladium cuboctahedral nanoclusters. Nanoclusters and their adatoms are viewed as chemical graphs with a nearest neighbor adjacency matrix. We use the Morse potential to determine bond energies between cluster atoms in a coordination type calculation. We use adsorbate energies calculated from density functional theory (DFT) to study the adatom effects on the thermodynamic quantities, which are derived from a Hamiltonian. Oxygen radical and molecular adsorbates are studied on platinum clusters and hydrogen on palladium clusters. We calculate the entropy, free energy, and total energy as the coverage of adsorbates increases from bridge and hollow sites on the surface. Thermodynamic behavior versus adatom coverage is related to the structural distribution of adatoms on the nanocluster surfaces. The thermodynamic functions are characterized using a simple adsorption model, with linear trends as the coverage of adatoms increases. The data exhibits size effects for the measured thermodynamic properties with cluster diameters between 2 and 5 nm. Entropy and enthalpy calculations of Pt-O2 compare well with previous theoretical data for Pt(111)-O2, and our Pd-H results show similar trends as experimental measurements for Pd-H2 nanoclusters. Our methods are general and may be applied to wide variety of nanocluster adsorbate systems.

Keywords: catalytic thermodynamics, palladium nanocluster absorbates, platinum nanocluster absorbates, statistical mechanics

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Authors: Youssef Mazloum, Haytham Sayah, Maroun Nemer

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The penetration of renewable energy sources into the electric grid is significantly increasing. However, the intermittence of these sources breaks the balance between supply and demand for electricity. Hence, the importance of the energy storage technologies, they permit restoring the balance and reducing the drawbacks of intermittence of the renewable energies. This paper discusses the modeling and the cost-effectiveness of an isobaric adiabatic compressed air energy storage (IA-CAES) system. The proposed system is a combination among a compressed air energy storage (CAES) system with pumped hydro storage system and thermal energy storage system. The aim of this combination is to overcome the disadvantages of the conventional CAES system such as the losses due to the storage pressure variation, the loss of the compression heat and the use of fossil fuel sources. A steady state model is developed to perform an energy and exergy analyses of the IA-CAES system and calculate the distribution of the exergy losses in the latter system. A sensitivity analysis is also carried out to estimate the effects of some key parameters on the system’s efficiency, such as the pinch of the heat exchangers, the isentropic efficiency of the rotating machinery and the pressure losses. The conducted sensitivity analysis is a local analysis since the sensibility of each parameter changes with the variation of the other parameters. Therefore, an exergoeconomic study is achieved as well as a cost optimization in order to reduce the electricity cost produced during the production phase. The optimizer used is OmOptim which is a genetic algorithms based optimizer.

Keywords: cost-effectiveness, Exergoeconomic analysis, isobaric adiabatic compressed air energy storage (IA-CAES) system, thermodynamic modeling

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Authors: Sabrina Ladjama, Aicha Rizi, Azzedine Abbaci

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

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

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Authors: Bahar Hazal Yalçınkaya, Bayram Yılmaz, Mustafa Özilgen

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Brain information transmission in the neuronal network occurs in the form of electrical signals. Neural work transmits information between the neurons or neurons and target cells by moving charged particles in a voltage field; a fraction of the energy utilized in this process is dissipated via entropy generation. Exergy loss and entropy generation models demonstrate the inefficiencies of the communication along the dendritic trees. In this study, neurons of 4 different animals were analyzed with one dimensional cable model with N=6 identical dendritic trees and M=3 order of symmetrical branching. Each branch symmetrically bifurcates in accordance with the 3/2 power law in an infinitely long cylinder with the usual core conductor assumptions, where membrane potential is conserved in the core conductor at all branching points. In the model, exergy loss and entropy generation rates are calculated for each branch of equivalent cylinders of electrotonic length (L) ranging from 0.1 to 1.5 for four different dendritic branches, input branch (BI), and sister branch (BS) and two cousin branches (BC-1 & BC-2). Thermodynamic analysis with the data coming from two different cat motoneuron studies show that in both experiments nearly the same amount of exergy is lost while generating nearly the same amount of entropy. Guinea pig vagal motoneuron loses twofold more exergy compared to the cat models and the squid exergy loss and entropy generation were nearly tenfold compared to the guinea pig vagal motoneuron model. Thermodynamic analysis show that the dissipated energy in the dendritic tress is directly proportional with the electrotonic length, exergy loss and entropy generation. Entropy generation and exergy loss show variability not only between the vertebrate and invertebrates but also within the same class. Concurrently, single action potential Na⁺ ion load, metabolic energy utilization and its thermodynamic aspect contributed for squid giant axon and mammalian motoneuron model. Energy demand is supplied to the neurons in the form of Adenosine triphosphate (ATP). Exergy destruction and entropy generation upon ATP hydrolysis are calculated. ATP utilization, exergy destruction and entropy generation showed differences in each model depending on the variations in the ion transport along the channels.

Keywords: ATP utilization, entropy generation, exergy loss, neuronal information transmittance

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Authors: Seon Tae Kim, Robert Hegner, Goksel Ozuylasi, Panagiotis Stathopoulos, Eberhard Nicke

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High-temperature heat pumps (HTHP) that can supply heat at temperatures above 200°C can enhance the energy efficiency of industrial processes and reduce the CO₂ emissions connected with the heat supply of these processes. In the current work, the thermodynamic performance of 3 different vapor compression cycles, which use R-718 (water) as a working medium, have been evaluated by using a commercial process simulation tool (EBSILON Professional). All considered cycles use two-stage vapor compression with intercooling between stages. The main aim of the study is to compare different intercooling strategies and study possible heat recovery scenarios within the intercooling process. This comparison has been carried out by computing the coefficient of performance (COP), the heat supply temperature level, and the respective mass flow rate of water for all cycle architectures. With increasing temperature difference between the heat source and heat sink, ∆T, the COP values decreased as expected, and the highest COP value was found for the cycle configurations where both compressors have the same pressure ratio (PR). The investigation on the HTHP capacities with optimized PR and exergy analysis has also been carried out. The internal heat exchanger cycle with the inward direction of secondary flow (IHX-in) showed a higher temperature level and exergy efficiency compared to other cycles. Moreover, the available operating range was estimated by considering mechanical limitations.

Keywords: high temperature heat pump, industrial process, vapor compression cycle, R-718 (water), thermodynamic analysis

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Authors: Erna Astuti, Supranto, Rochmadi, Agus Prasetya

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Biodiesel production from vegetable oil will produce glycerol as by-product about 10% of the biodiesel production. The amount of glycerol that was produced needed alternative way to handling immediately so as to not become the waste that polluted environment. One of the solutions was to process glycerol to polyglycidyl nitrate (PGN). PGN is synthesized from glycerol by three-step reactions i.e. nitration of glycerol, cyclization of 13- dinitroglycerine and polymerization of glycosyl nitrate. Optimum condition of nitration of glycerol with nitric acid has not been known. Thermodynamic feasibility should be done before run experiments in the laboratory. The aim of this study was to determine the parameters those affect nitration of glycerol and nitric acid and chose the operation condition. Many parameters were simulated to verify its possibility to experiment under conditions which would get the highest conversion of 1, 3-dinitroglycerine and which was the ideal condition to get it. The parameters that need to be studied to obtain the highest conversion of 1, 3-dinitroglycerine were mol ratio of nitric acid/glycerol, reaction temperature, mol ratio of glycerol/dichloromethane and pressure. The highest conversion was obtained in the range of mol ratio of nitric acid /glycerol between 2/1 – 5/1, reaction temperature of 5-25o C and pressure of 1 atm. The parameters that need to be studied further to obtain the highest conversion of 1.3 DNG are mol ratio of nitric acid/glycerol and reaction temperature.

Keywords: Nitration, glycerol, thermodynamic, optimum condition

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Authors: Vera Varazashvili, Murman Tsarakhov, Tamar Mirianashvili, Teimuraz Pavlenishvili, Tengiz Machaladze, Mzia Khundadze

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Standard Gibbs energy of formation ΔGfor(298.15) of lanthanide-iron double oxides of garnet-type crystal structure R3Fe5O12 - RIG (R – are rare earth ions) from initial oxides are evaluated. The calculation is based on the data of standard entropies S298.15 and standard enthalpies ΔH298.15 of formation of compounds which are involved in the process of garnets synthesis. Gibbs energy of formation is presented as temperature function ΔGfor(T) for the range 300-1600K. The necessary starting thermodynamic data were obtained from calorimetric study of heat capacity and by using the semi-empirical method for calculation of ΔH298.15 (formation). Thermodynamic functions for standard temperature – enthalpy, entropy and Gibbs energy - are recommended as reference data for technological evaluations. Through the isostructural series of rare earth-iron garnets the correlation between thermodynamic properties and characteristics of lanthanide ions are elucidated.

Keywords: calorimetry, entropy, heat capacity, Gibbs energy of formation, rare earth iron garnets

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Authors: Yisau Adelaja Odusote, Olakanmi Felix Akinto

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The associative tendency between like atoms in molten Cd-Ga and Cd-In alloy systems has been studied by using the Quasi-Chemical Approximation Model (QCAM). The concentration dependence of the microscopic functions (the concentration-concentration fluctuations in the long-wavelength limits, Scc(0), the chemical short-range order (CSRO) parameter α1 as well as the chemical diffusion) and the mixing properties as the free energy of mixing, GM, enthalpy of mixing and entropy of mixing of the two molten alloys have been determined. Thermodynamic properties of both systems deviate positively from Raoult's law, while the systems are characterized by positive interaction energy. The role of atomic size ratio on the alloying properties was discussed.

Keywords: homo-pairs, interchange energy, enthalpy, entropy, Cd-Ga, Cd-In

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Authors: V. E. Messerle, A. L. Mosse, O. A. Lavrichshev, A. N. Nikonchuk, A. B. Ustimenko

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One of the most serious environmental problems today is pollution by biomedical waste (BMW), which in most cases has undesirable properties such as toxicity, carcinogenicity, mutagenicity, fire. Sanitary and hygienic survey of typical solid BMW, made in Belarus, Kazakhstan, Russia and other countries shows that their risk to the environment is significantly higher than that of most chemical wastes. Utilization of toxic BMW requires use of the most universal methods to ensure disinfection and disposal of any of their components. Such technology is a plasma technology of BMW processing. To implement this technology a thermodynamic analysis of the plasma processing of BMW was fulfilled and plasma-box furnace was developed. The studies have been conducted on the example of the processing of bone. To perform thermodynamic calculations software package Terra was used. Calculations were carried out in the temperature range 300 - 3000 K and a pressure of 0.1 MPa. It is shown that the final products do not contain toxic substances. From the organic mass of BMW synthesis gas containing combustible components 77.4-84.6% was basically produced, and mineral part consists mainly of calcium oxide and contains no carbon. Degree of gasification of carbon reaches 100% by the temperature 1250 K. Specific power consumption for BMW processing increases with the temperature throughout its range and reaches 1 kWh/kg. To realize plasma processing of BMW experimental installation with DC plasma torch of 30 kW power was developed. The experiments allowed verifying the thermodynamic calculations. Wastes are packed in boxes weighing 5-7 kg. They are placed in the box furnace. Under the influence of air plasma flame average temperature in the box reaches 1800 OC, the organic part of the waste is gasified and inorganic part of the waste is melted. The resulting synthesis gas is continuously withdrawn from the unit through the cooling and cleaning system. Molten mineral part of the waste is removed from the furnace after it has been stopped. Experimental studies allowed determining operating modes of the plasma box furnace, the exhaust gases was analyzed, samples of condensed products were assembled and their chemical composition was determined. Gas at the outlet of the plasma box furnace has the following composition (vol.%): CO - 63.4, H2 - 6.2, N2 - 29.6, S - 0.8. The total concentration of synthesis gas (CO + H2) is 69.6%, which agrees well with the thermodynamic calculation. Experiments confirmed absence of the toxic substances in the final products.

Keywords: biomedical waste, box furnace, plasma torch, processing, synthesis gas

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Authors: I. O. Nascimento, J. T. Manzi

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The drying process is an important operation in the chemical industry and it is widely used in the food, grain industry and fertilizer industry. However, for demanding a considerable consumption of energy, such a process requires a deep energetic analysis in order to reduce operating costs. This paper deals with thermodynamic optimization applied to rotary dryers based on the entropy production minimization, aiming at to reduce the energy consumption. To do this, the mass, energy and entropy balance was used for developing a relationship that represents the rate of entropy production. The use of the Second Law of Thermodynamics is essential because it takes into account constraints of nature. Since the entropy production rate is minimized, optimals conditions of operations can be established and the process can obtain a substantial gain in energy saving. The minimization strategy had been led using classical methods such as Lagrange multipliers and implemented in the MATLAB platform. As expected, the preliminary results reveal a significant energy saving by the application of the optimal parameters found by the procedure of the entropy minimization It is important to say that this method has shown easy implementation and low cost.

Keywords: thermodynamic optimization, drying, entropy minimization, modeling dryers

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Authors: Subhayan Maity

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Complete scenario of cosmic evolution from emergent phase to late time acceleration (i.e. non-singular ever expanding Universe) is a popular preference in the recent cosmology. Yet one can’t exclude the idea that other type of evolution pattern of the Universe may also be possible. Especially, the bouncing scenario is becoming a matter of interest now a days. The present work is an exhibition of such a different pattern of cosmic evolution where the evolution of Universe has been shown as a cyclic thermodynamic process. Under diffusion mechanism (non-equilibrium thermodynamic process), the cosmic evolution has been modelled as [ emergent - accelerated expansion - decelerated expansion - decelerated contraction - accelerated contraction - emergent] .

Keywords: non-equilibrium thermodynamics, non singular evolution of universe, cyclic evolution, diffusive fluid

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Authors: Maria Bercea, Bernhard A. Wolf

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The thermodynamic behavior for solutions of poly (methyl methacrylate-ran-t-butyl methacrylate) of variable composition as compared with the corresponding homopolymers was investigated by light scattering measurements carried out for dilute solutions and vapor pressure measurements of concentrated solutions. The complex dependencies of the Flory Huggins interaction parameter on concentration and copolymer composition in solvents of different polarity (toluene and chloroform) can be understood by taking into account the ability of the polymers to rearrange in a response to changes in their molecular surrounding. A recent unified thermodynamic approach was used for modeling the experimental data, being able to describe the behavior of the different solutions by means of two adjustable parameters, one representing the effective number of solvent segments and another one accounting for the interactions between the components. Thus, it was investigated how the solvent quality changes with the composition of the copolymers through the Gibbs energy of mixing as a function of polymer concentration. The largest reduction of the Gibbs energy at a given composition of the system was observed for the best solvent. The present investigation proves that the new unified thermodynamic approach is a general concept applicable to homo- and copolymers, independent of the chain conformation or shape, molecular and chemical architecture of the components and of other dissimilarities, such as electrical charges.

Keywords: random copolymers, Flory Huggins interaction parameter, Gibbs energy of mixing, chemical architecture

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Authors: Linda Boussaid, Farid Brahim Belaribi

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The physico-chemical properties of liquid materials in the industrial field, in general, and in that of the chemical industries, in particular, constitutes a prerequisite for the design of equipment, for the resolution of specific problems (related to the techniques of purification and separation, at risk in the transport of certain materials, etc.) and, therefore, at the production stage. Chloroalkanes, ethers constitute three chemical families having an industrial, theoretical and environmental interest. For example, these compounds are used in various applications in the chemical and pharmaceutical industries. In addition, they contribute to the particular thermodynamic behavior (deviation from ideality, association, etc.) of certain mixtures which constitute a severe test for predictive theoretical models. Finally, due to the degradation of the environment in the world, a renewed interest is observed for ethers, because some of their physicochemical properties could contribute to lower pollution (ethers would be used as additives in aqueous fuels.). This work is a thermodynamic, experimental and theoretical study of the volumetric properties of liquid binary systems formed from compounds belonging to the chemical families of chloroalkanes, ethers, having an industrial, theoretical and environmental interest. Experimental determination of the densities and excess volumes of the systems studied, at different temperatures in the interval [278.15-333.15] K and at atmospheric pressure, using an AntonPaar vibrating tube densitometer of the DMA5000 type. This contribution of experimental data, on the volumetric properties of the binary liquid mixtures of 1,2-dichloroethane with an ether, supplemented by an application of the theoretical model of Prigogine-Flory-Patterson PFP, will probably contribute to the enrichment of the thermodynamic database and the further development of the theory of Flory in its Prigogine-Flory-Patterson (PFP) version, for a better understanding of the thermodynamic behavior of these liquid binary mixtures

Keywords: prigogine-flory-patterson (pfp), propriétés volumétrique , volume d’excés, ethers

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Authors: E. Moradimaram, H. Sayehvand

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In recent years the increasing use of fossil fuels has led to various environmental problems including urban pollution, ozone layer depletion and acid rains. Moreover, with the increased number of industrial centers and higher consumption of these fuels, the end point of the fossil energy reserves has become more evident. Considering the environmental pollution caused by fossil fuels and their limited availability, renewable sources can be considered as the main substitute for non-renewable resources. One of these resources is the Organic Rankine Cycles (ORCs). These cycles while having high safety, have low maintenance requirements. Combining the ORCs with other systems, such as ejector and reheater will increase overall cycle efficiency. In this study, ejector and reheater are used to improve the thermal efficiency (ηth), exergy efficiency (η_ex) and net output power (w_net); therefore, the ORCs with reheater (RORCs) are proposed. A computational program has been developed to calculate the thermodynamic parameters required in Engineering Equations Solver (EES). In this program, the analysis of the first and second law in RORC is conducted, and a comparison is made between them and the ORCs with Ejector (EORC). R245fa is selected as the working fluid and water is chosen as low temperature heat source with a temperature of 95 °C and a mass transfer rate of 1 kg/s. The pressures of the second evaporator and reheater are optimized in terms of maximum exergy efficiency. The environment is at 298.15 k and at 101.325 kpa. The results indicate that the thermodynamic parameters in the RORC have improved compared to EORC.

Keywords: Organic Rankine Cycle (ORC), Organic Rankine Cycle with Reheater (RORC), Organic Rankine Cycle with Ejector (EORC), exergy efficiency

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Authors: Milton Manyangadze, Joseph Govha, T. Bala Narsaiah, Ch. Shilpa Chakra

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The availability and access to fresh water is today a serious global challenge. This has been a direct result of factors such as the current rapid industrialization and industrial growth, persistent droughts in some parts of the world, especially in the sub-Saharan Africa as well as population growth. Growth of the chemical processing industry has also seen an increase in the levels of pollutants in our water bodies which include heavy metals among others. Heavy metals are known to be dangerous to both human and aquatic life. As such, they have been linked to several diseases. This is mainly because they are highly toxic. They are also known to be bio accumulative and non-biodegradable. Lead for example, has been linked to a number of health problems which include damage of vital internal body systems like the nervous and reproductive system as well as the kidneys. From this background therefore, the removal of the toxic heavy metal, Pb2+ from waste water was investigated using nano silica hollow spheres (NSHS) as the adsorbent. Synthesis of NSHS was done using a three-stage process in which CaCO3 nanoparticles were initially prepared as a template. This was followed by treatment of the formed oxide particles with NaSiO3 to give a nanocomposite. Finally, the template was destroyed using 2.0M HCl to give NSHS. Characterization of the nanoparticles was done using analytical techniques like XRD, SEM, and TGA. For the adsorption process, both thermodynamic and equilibrium studies were carried out. Thermodynamic studies were carried out and the Gibbs free energy, Enthalpy and Entropy of the adsorption process were determined. The results revealed that the adsorption process was both endothermic and spontaneous. Equilibrium studies were also carried out in which the Langmuir and Freundlich isotherms were tested. The results showed that the Langmuir model best described the adsorption equilibrium.

Keywords: characterization, endothermic, equilibrium studies, Freundlich, Langmuir, nanoparticles, thermodynamic studies

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Authors: Fatimah Al-Hayazi, Ehteram. A. Noor, Aisha H. Moubaraki

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The inhibitive effect of Securigera securidaca seed extract (SSE) on mild steel corrosion in 1 M HCl solution has been studied by weight loss and electrochemical techniques at four different temperatures. All techniques studied provided data that the studied extract does well at all temperatures, and its inhibitory action increases with increasing its concentration. SEM images indicate thin-film formation on mild steel when corroded in solutions containing 1 g L-1 of inhibitor either at low or high temperatures. The polarization studies showed that SSE acts as an anodic inhibitor. Both polarization and impedance techniques show an acceleration behaviour for SSE at concentrations ≤ 0.1 g L-1 at all temperatures. At concentrations ≥ 0.1 g L-1, the efficiency of SSE is dramatically increased with increasing concentration, and its value does not change appreciably with increasing temperature. It was found that all adsorption data obeyed Temkin adsorption isotherm. Kinetic activation and thermodynamic adsorption parameters are evaluated and discussed. The results revealed an endothermic corrosion process with an associative activation mechanism, while a comprehensive adsorption mechanism for SSE on mild steel surfaces is suggested, in which both physical and chemical adsorption are involved in the adsorption process. A good correlation between inhibitor constituents and their inhibitory action was obtained.

Keywords: corrosion, inhibition of steel, hydrochloric acid, thermodynamic study

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Authors: Niharika Keot, Manabendra Sarma

Abstract:

A thorough investigation of Ln3+ complexes with more than one inner-sphere water molecule is crucial for designing high relaxivity contrast agents (CAs) used in magnetic resonance imaging (MRI). This study accomplished a comparative stability analysis of two hexadentate (H3cbda and H3dpaa) and two heptadentate (H4peada and H3tpaa) ligands with Ln3+ ions. The higher stability of the hexadentate H3cbda and heptadentate H4peada ligands has been confirmed by the binding affinity and Gibbs free energy analysis in aqueous solution. In addition, energy decomposition analysis (EDA) reveals the higher binding affinity of the peada4− ligand than the cbda3− ligand towards Ln3+ ions due to the higher charge density of the peada4− ligand. Moreover, a mechanistic overview of water exchange kinetics has been carried out based on the strength of the metal–water bond. The strength of the metal–water bond follows the trend Gd–O47 (w) > Gd–O39 (w) > Gd–O36 (w) in the case of the tris-aquated [Gd(cbda)(H2O)3] and Gd–O43 (w) > Gd–O40 (w) for the bis-aquated [Gd(peada)(H2O)2]− complex, which was confirmed by bond length, electron density (ρ), and electron localization function (ELF) at the corresponding bond critical points. Our analysis also predicts that the activation energy barrier decreases with the decrease in bond strength; hence kex increases. The 17O and 1H hyperfine coupling constant values of all the coordinated water molecules were different, calculated by using the second-order Douglas–Kroll–Hess (DKH2) approach. Furthermore, the ionic nature of the bonding in the metal–ligand (M–L) bond was confirmed by the Quantum Theory of Atoms-In-Molecules (QTAIM) and ELF along with energy decomposition analysis (EDA). We hope that the results can be used as a basis for the design of highly efficient Gd(III)-based high relaxivity MRI contrast agents for medical applications.

Keywords: MRI contrast agents, lanthanide chemistry, thermodynamic stability, water exchange kinetics

Procedia PDF Downloads 44

Authors: Indra Bahadur Bhandari, Narayan Panthi, Ishwar Koirala, Devendra Adhikari

Abstract:

We have used a theoretical model based on the assumption of compound formation in binary alloys to study the thermodynamic, microscopic, and surface properties of Bi-Pb and In-Pb liquid alloys. A review of the phase diagrams for these alloys shows that one of the stable complexes for Bi-Pb liquid alloy is BiPb3; also, that InPb is a stable phase in liquid In-Pb alloys. Using the same interaction parameters that are fitted for the free energy of mixing, we have been able to compute the bulk and thermodynamic properties of the alloys. From our observations, we are able to show that the Bi-Pb liquid alloy exhibits compound formation over the whole concentration range and the In-Pb alloys undergo phase separation. With regards to surface properties, Pb segregates more to the surface in In-Pb alloys than in Bi-Pb alloys. The viscosity isotherms have a positive deviation from ideality for both Bi-Pb and In-Pb alloys.

Keywords: asymmetry, Bi-Pb, deviation, In-Pb, interaction parameters

Procedia PDF Downloads 129

Authors: M. Sarai Atab, A. Smallbone, A. P. Roskilly

Abstract:

A thermodynamic study is performed on the Reverse Osmosis (RO) desalination process for brackish water. The detailed RO model of thermodynamics properties with and without an energy recovery device was built in Simulink/MATLAB and validated against reported measurement data. The efficiency of desalination plants can be estimated by both the first and second laws of thermodynamics. While the first law focuses on the quantity of energy, the second law analysis (i.e. exergy analysis) introduces quality. This paper used the Main Outfall Drain in Iraq as a case study to conduct energy and exergy analysis of RO process. The result shows that it is feasible to use energy recovery method for reverse osmosis with salinity less than 15000 ppm as the exergy efficiency increases twice. Moreover, this analysis shows that the highest exergy destruction occurs in the rejected water and lowest occurs in the permeate flow rate accounting 37% for 4.3% respectively.

Keywords: brackish water, exergy, irrigation, reverse osmosis (RO)

Procedia PDF Downloads 137

Authors: Syed M. Jawwad Riaz

Abstract:

There has been a lot of interest in exploring the thermodynamic properties at the horizon of a black hole geometry. Earlier, it has been shown, for different spacetimes, that the Einstein field equations at the horizon can be expressed as a first law of black hole thermodynamics. In this paper, considering r = constant slices, for the Kerr-Newman black hole, shown that the Einstein field equations for the induced 3-metric of the hypersurface is expressed in thermodynamic quantities under the virtual displacements of the hypersurfaces. As expected, it is found that the field equations of the induced metric corresponding to the horizon can only be written as a first law of black hole thermodynamics. It is to be mentioned here that the procedure adopted is much easier, to obtain such results, as here one has to essentially deal with (n - 1)-dimensional induced metric for an n-dimensional spacetime.

Keywords: black hole space-times, Einstein's field equation, foliation, hyper-surfaces

Procedia PDF Downloads 310