Search results for: thermodynamic properties

Authors: N. Benkhettoua, Y. Barkata

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We present first-principles studies of structural and thermodynamic properties of MnNi According to the calculated total energies, by using an all-electron full-potential linear muffin–tin orbital method (FP-LMTO) within LDA and the quasi-harmonic Debye model implemented in the Gibbs program is used for the temperature effect on structural and calorific properties.

Keywords: magnetic materials, structural properties, thermodynamic properties, metallurgical and materials engineering

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Authors: Esmat Mohammadinasab, Mostafa Sadeghi

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In this study are computed some thermodynamic properties such as entropy and specific heat capacity, enthalpy, entropy and gibbs free energy in 10 type different Aminoacids using Gaussian software with DFT method and 6-311G basis set. Then some topological indices such as Wiener, shultz are calculated for mentioned molecules. Finaly is showed relationship between thermodynamic peoperties and above topological indices and with different curves is represented that there is a good correlation between some of the quantum properties with topological indices of them. The instructive example is directed to the design of the structure-property model for predicting the thermodynamic properties of the amino acids which are discussed here.

Keywords: amino acids, DFT Method, molecular descriptor, thermodynamic properties

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Authors: Ammar Benamrani

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This work investigates the equation of state parameters, elastic constants, and several other physical properties of (B2-type) Yttrium-Copper (YCu) rare earth intermetallic compound using the projected augmented wave (PAW) pseudopotentials method as implemented in the Quantum Espresso code. Using both the local density approximation (LDA) and the generalized gradient approximation (GGA), the finding of this research on the lattice parameter of YCu intermetallic compound agree very well with the experimental ones. The obtained results of the elastic constants and the Debye temperature are also in general in good agreement compared to the theoretical ones reported previously in literature. Furthermore, several thermodynamic properties of YCu intermetallic compound have been studied using quasi-harmonic approximations (QHA). The calculated data on the thermodynamic properties shows that the free energy and both isothermal and adiabatic bulk moduli decrease gradually with increasing of the temperature, while all other thermodynamic quantities increase with the temperature.

Keywords: Yttrium-Copper intermetallic compound, thermo_pw package, elastic constants, thermodynamic properties

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

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We present a theoretical study of the structural, elastic and thermodynamic properties of the zinc-blende AlBi for a wide temperature range. The simulation calculation is performed in the framework of the molecular dynamics method using the three-body Tersoff potential which reproduces provide, with reasonable accuracy, the lattice constants and elastic constants. Our results for the lattice constant, the bulk modulus and cohesive energy are in good agreement with other theoretical available works. Other thermodynamic properties such as the specific heat and the lattice thermal expansion can also be predicted. 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: aluminium compounds, molecular dynamics simulations, interatomic potential, thermodynamic properties, structural phase transition

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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: M. Madigoe, R. Modiba

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High alloyed beta (β) phase-stabilized titanium alloys are known to have a low elastic modulus comparable to that of the human bone (≈30 GPa). The β phase in titanium alloys exhibits an elastic Young’s modulus of about 60-80 GPa, which is nearly half that of α-phase (100-120 GPa). In this work, a theoretical investigation of structural stability and thermodynamic stability, as well as the elastic properties of a quaternary Ti-Nb-Ta-Zr alloy, will be presented with an attempt to lower Young’s modulus. The structural stability and elastic properties of the alloy were evaluated using the first-principles approach within the density functional theory (DFT) framework implemented in the CASTEP code. The elastic properties include bulk modulus B, elastic Young’s modulus E, shear modulus cʹ and Poisson’s ratio v. Thermodynamic stability, as well as the fraction of β phase in the alloy, was evaluated using the Thermo-Calc software package. Thermodynamic properties such as Gibbs free energy (Δ?⁰?) and enthalpy of formation will be presented in addition to phase proportion diagrams. The stoichiometric compositions of the alloy is Ti-Nbx-Ta5-Zr5 (x = 5, 10, 20, 30, 40 at.%). An optimum alloy composition must satisfy the Born stability criteria and also possess low elastic Young’s modulus. In addition, the alloy must be thermodynamically stable, i.e., Δ?⁰? < 0.

Keywords: elastic modulus, phase proportion diagram, thermo-calc, titanium alloys

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

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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

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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: Kyoung Hoon Kim

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A thermodynamic analysis of a partial evaporating Rankine cycle with regeneration using zeotropic ammonia-water mixture as a working fluid is presented in this paper. The thermodynamic laws were applied to evaluate the system performance. Based on the thermodynamic model, the effects of the vapor quality and the ammonia mass fraction on the system performance were extensively investigated. The results showed that thermal efficiency has a peak value with respect to the vapor quality as well as the ammonia mass fraction. The partial evaporating ammonia based Rankine cycle has a potential to improve recovery of low-grade finite heat source.

Keywords: ammonia-water, Rankine cycle, partial evaporating, thermodynamic performance

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Authors: Hai Hoang, Thanh Xuan Nguyen Thi, Guillaume Galliero

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Coarse-Grained (CG) molecular simulations have shown to be an efficient way to estimate thermophysical (static and dynamic) properties of fluids. Several strategies have been developed and reported in the literature for defining CG molecular models. Among them, those based on a top-down strategy (i.e. CG molecular models related to macroscopic observables), despite being heuristic, have increasingly gained attention. This is probably due to its simplicity in implementation and its ability to provide reasonable results for not only simple but also complex systems. Regarding simple Force-Fields associated with these CG molecular models, it has been found that the four parameters Mie chain model is one of the best compromises to describe thermophysical static properties (e.g. phase diagram, saturation pressure). However, parameterization procedures of these Mie-chain GC molecular models given in literature are generally insufficient to simultaneously provide static and dynamic (e.g. viscosity) properties. To deal with such situations, we have extended the corresponding states by using a quantity associated with the liquid viscosity. Results obtained from molecular simulations have shown that our approach is able to yield good estimates for both static and dynamic thermophysical properties for various real non-associating fluids. In addition, we will show that on simple (e.g. phase diagram, saturation pressure) and complex (e.g. thermodynamic response functions, thermodynamic energy potentials) static properties, results of our scheme generally provides improved results compared to existing approaches.

Keywords: coarse-grained model, mie potential, molecular simulations, thermophysical properties, phase equilibria

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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 – temperature functions and by using the semi-empirical method for calculation of ΔH298.15 of 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, enthalpy, heat capacity, gibbs energy of formation, rare earth iron garnets

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Authors: Kumaresh Selvakumar, Man Young Kim

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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

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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: Zhenzhen Zhang

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As major human activity places, buildings consume a large amount of energy, and residential buildings are very important part of it. An extensive research work had been conducted to research how to achieve low energy goals, vernacular dwellings and contemporary technologies are two prime parameters among them. On one hand, some researchers concentrated on vernacular dwellings which were climate-response design and could offer a better living condition without mechanic application. On the other hand, a series concepts appeared based on modern technologies, surplus energy house, bioclimatic architecture, etc. especially thermodynamic architecture which integrates the micro-climate, human activity, thermal comfort, and energy efficiency into design. How to blend the two parameters is the key research topic now, which would act as the key to how to integrate the ancient design wise and contemporary new technologies. By several cases study, this paper will represent the evolution of thermodynamic architecture and then try to develop one methodology about how to produce a typical thermodynamic prototype for one area by blending the ancient building wise and contemporary concepts to achieve both low energy consumption and surplus energy.

Keywords: vernacular dwelling, thermodynamic architecture, bioclimatic architecture, thermodynamic prototype, surplus energy

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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: Seok Hong Min, Tae Kwon Ha

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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

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Authors: Mohammad Anwar, Shah Waliullah

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The development of science and technology in the present era has an urgent demand for the training of thinking of undergraduates. This requirement actively promotes research and teaching of basic theories, beneficial to the career development of students. This study clarified the dialectical relation between the thermodynamic equilibrium constant and reaction rate constant through the contrast thinking method. Findings reveal that both the isobaric Van't Hoff equation and the Arrhenius equation had four similar forms, and the change in the trend of both constants showed a similar law. By the derivation of the formation rate constant of the product (KY) and the consumption rate constant of the reactant (KA), the ratio of both constants at the end state indicated the nature of the equilibrium state in agreement with that of the thermodynamic equilibrium constant (K^θ (T)). This study has thus presented that the thermodynamic equilibrium constant contained the characteristics of microscopic dynamics based on the analysis of the reaction mechanism, and both constants are organically connected and unified. The reaction enthalpy and activation energy are closely related to each other with the same connotation.

Keywords: thermodynamic equilibrium constant, reaction rate constant, PBL teaching, dialectical relation, innovative thinking

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Authors: Li Guoyou, Zhang Tao, Ji Wenzhan, Huo Liang, Lin Xiqiang, Zhang Nan

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The three dimensional (3D) printing technology has undergone rapid development in the last few years and it is possible to print engineering structures. 3D printing buildings use wastes from constructions, industries and mine tailings as “ink”, and mix it with property improved materials, such as cement, fiber etc. This paper presents a study of the Thermodynamic performance of 3D printed walls using cement and steel slag powder. Analyses the thermal simulation regarding 3D printed walls and solid brick wall by the way of the hot-box methods and the infrared technology, and the results were contrasted with theoretical calculation. The results show that the excellent thermodynamic performance of 3D printed concrete wall made it suitable as the partial materials for self-thermal insulation walls in residential buildings. The thermodynamic performance of 3D printed concrete walls depended on the density of materials, distribution of holes, and the filling materials. Decreasing the density of materials, increasing the number of holes or replacing the filling materials with foamed concrete could improve its thermodynamic performance significantly. The average of heat transfer coefficient and thermal inertia index of 3D printed steel slag powder concrete wall all better than the traditional solid brick wall with a thickness of 240mm.

Keywords: concrete, 3D printed walls, thermodynamic performance, steel slag powder

Procedia PDF Downloads 155

Authors: A. D. Parekh, P. R. Tailor

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The Montreal protocol and Kyoto protocol underlined the need of substitution of CFC’s and HCFC’s due to their adverse impact on atmospheric ozone layer which protects earth from U.V rays. The CFCs have been entirely ruled out since 1995 and a long-term basis HCFCs must be replaced by 2020. All this events motivated HFC refrigerants which are harmless to ozone layer. In this paper thermodynamic analysis of cascade refrigeration system has been done using three different refrigerant pairs R13-R12, R290-R23, and R404A-R23. Effect of various operating parameters i.e evaporator temperature, condenser temperature, temperature difference in cascade condenser and low temperature cycle condenser temperature on performance parameters viz. COP, exergetic efficiency and refrigerant mass flow ratio have been studied. Thermodynamic analysis shows that out of three refrigerant pairs R12-R13, R290-R23 and R404A-R23 the COP of R290-R23 refrigerant pair is highest.

Keywords: thermodynamic analysis, cascade refrigeration system, COP, exergetic efficiency

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Authors: Forrest Kaatz, Adhemar Bultheel

Abstract:

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

Abstract:

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

Procedia PDF Downloads 319

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

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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

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Authors: Mahmoud Nadir, Adel Ghenaiet

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The main purpose of this study is the thermodynamic modeling, the parametric analysis, and the optimization of three pressure level reheat HRSG (Heat Recovery Steam Generator) using PSO method (Particle Swarm Optimization). In this paper, a parametric analysis followed by a thermodynamic optimization is presented. The chosen objective function is the specific work of the steam cycle that may be, in the case of combined cycle (CC), a good criterion of thermodynamic performance analysis, contrary to the conventional steam turbines in which the thermal efficiency could be also an important criterion. The technologic constraints such as maximal steam cycle temperature, minimal steam fraction at steam turbine outlet, maximal steam pressure, minimal stack temperature, minimal pinch point, and maximal superheater effectiveness are also considered. The parametric analyses permitted to understand the effect of design parameters and the constraints on steam cycle specific work variation. PSO algorithm was used successfully in HRSG optimization, knowing that the achieved results are in accordance with those of the previous studies in which genetic algorithms were used. Moreover, this method is easy to implement comparing with the other methods.

Keywords: combined cycle, HRSG thermodynamic modeling, optimization, PSO, steam cycle specific work

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

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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

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Authors: S. Arpit, P. K. Das, S. K. Dash

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In this paper, a comparative study is done between two fuels, naphtha and natural gas (NG), for a gas turbine (GT) plant of 32.5 MW with the same thermodynamic configuration. From the energy analysis, it is confirmed that the turbine inlet temperature (TIT) of the gas turbine in the case of natural gas is higher as compared to naphtha, and hence the isentropic efficiency of the turbine is better. The result from the exergy analysis also confirms that due to high turbine inlet temperature in the case of natural gas, exergy destruction in combustion chamber is less. But comparing two fuels for overall analysis, naphtha has higher energy and exergetic efficiency as compared to natural gas.

Keywords: exergy analysis, gas turbine, naphtha, natural gas

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Authors: Syed M. Jawwad Riaz

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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

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