Search results for: thermodynamic calculation

Authors: Ammar Benamrani

Abstract:

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

Procedia PDF Downloads 148

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

Procedia PDF Downloads 382

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: 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 182

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

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Authors: Karima Megdouli, Bourhan tachtouch

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

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

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Authors: Basma Hamdi, Lakdar Kairouani, Ezzedine Nahdi

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The objective of this work is to present a thermodynamic analysis of low temperature solar Rankine cycle with ejector for power generation using zeotropic mixtures. Based on theoretical calculation, effects of zeotropic mixtures compositions on the performance of solar Rankine cycle with ejector are discussed and compared with corresponding pure fluids. Variations of net power output, thermal efficiency were calculating with changing evaporation temperature. The ejector coefficient had analyzed as independent variable. The result show that (R245fa/R152a) has a higher thermal efficiency than using pure fluids.

Keywords: zeotropic mixture, thermodynamic analysis, ejector, low-temperature solar rankine cycle

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Authors: Seok Hong Min, Tae Kwon Ha

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With the increasing interest on Ti alloys, the extraction process of Ti from its typical ore, TiO₂, has long been and will be important issue. As an intermediate product for the production of pigment or titanium metal sponge, tetrachloride (TiCl₄) is produced by fluidized bed using high TiO₂ feedstock. The purity of TiCl₄ after chlorination is subjected to the quality of the titanium feedstock. Since the impurities in the TiCl₄ product are reported to final products, the purification process of the crude TiCl₄ is required. The purification process includes fractional distillation and chemical treatment, which depends on the nature of the impurities present and the required quality of the final product. In this study, thermodynamic analysis on the impurity effect in the chlorination process, which is the first step of extraction of Ti from TiO₂, has been conducted. All thermodynamic calculations were performed using the FactSage thermodynamical software.

Keywords: rutile, titanium, chlorination process, impurities, thermodynamic calculation, FactSage

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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: Seok Hong Min, Tae Kwon Ha

Abstract:

With increasing demands for high performance materials, intensive interest on the Ti has been focused. Especially, low cost production process of Ti has been extremely necessitated from wide parts and various industries. Tetrachloride (TiCl₄) is produced by fluidized bed using high TiO₂ feedstock and used as an intermediate product for the production of metal titanium sponge. Reduction of TiCl₄ is usually conducted by Kroll process using magnesium as a reduction reagent, producing metallic Ti in the shape of sponge. The process is batch type and takes very long time including post processes treating sponge. As an alternative reduction reagent, hydrogen in the state of plasma has long been strongly recommended. Experimental confirmation has not been completely reported yet and more strict analysis is required. In the present study, hydrogen plasma reduction process has been thermodynamically analyzed focusing the effects of temperature, pressure and concentration. All thermodynamic calculations were performed using the FactSage® thermodynamical software.

Keywords: TiCl₄, titanium, hydrogen, plasma, reduction, thermodynamic calculation

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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: 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: 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: V. E. Messerle, A. B. Ustimenko, O. A. Lavrichshev

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A large amount of manure and its irrational use negatively affect the environment. As compared with biomass fermentation, plasma processing of manure enhances makes it possible to intensify the process of obtaining fuel gas, which consists mainly of synthesis gas (CO + H₂), and increase plant productivity by 150–200 times. This is achieved due to the high temperature in the plasma reactor and a multiple reduction in waste processing time. This paper examines the plasma processing of biomass using the example of dried mixed animal manure (dung with a moisture content of 30%). Characteristic composition of dung, wt.%: Н₂О – 30, С – 29.07, Н – 4.06, О – 32.08, S – 0.26, N – 1.22, P₂O₅ – 0.61, K₂O – 1.47, СаО – 0.86, MgO – 0.37. The thermodynamic code TERRA was used to numerically analyze dung plasma gasification and pyrolysis. Plasma gasification and pyrolysis of dung were analyzed in the temperature range 300–3,000 K and pressure 0.1 MPa for the following thermodynamic systems: 100% dung + 25% air (plasma gasification) and 100% dung + 25% nitrogen (plasma pyrolysis). Calculations were conducted to determine the composition of the gas phase, the degree of carbon gasification, and the specific energy consumption of the processes. At an optimum temperature of 1,500 K, which provides both complete gasification of dung carbon and the maximum yield of combustible components (99.4 vol.% during dung gasification and 99.5 vol.% during pyrolysis), and decomposition of toxic compounds of furan, dioxin, and benz(a)pyrene, the following composition of combustible gas was obtained, vol.%: СО – 29.6, Н₂ – 35.6, СО₂ – 5.7, N₂ – 10.6, H₂O – 17.9 (gasification) and СО – 30.2, Н₂ – 38.3, СО₂ – 4.1, N₂ – 13.3, H₂O – 13.6 (pyrolysis). The specific energy consumption of gasification and pyrolysis of dung at 1,500 K is 1.28 and 1.33 kWh/kg, respectively. An installation with a DC plasma torch with a rated power of 100 kW and a plasma reactor with a dung capacity of 50 kg/h was used for dung processing experiments. The dung was gasified in an air (or nitrogen during pyrolysis) plasma jet, which provided a mass-average temperature in the reactor volume of at least 1,600 K. The organic part of the dung was gasified, and the inorganic part of the waste was melted. For pyrolysis and gasification of dung, the specific energy consumption was 1.5 kWh/kg and 1.4 kWh/kg, respectively. The maximum temperature in the reactor reached 1,887 K. At the outlet of the reactor, a gas of the following composition was obtained, vol.%: СO – 25.9, H₂ – 32.9, СO₂ – 3.5, N₂ – 37.3 (pyrolysis in nitrogen plasma); СO – 32.6, H₂ – 24.1, СO₂ – 5.7, N₂ – 35.8 (air plasma gasification). The specific heat of combustion of the combustible gas formed during pyrolysis and plasma-air gasification of agricultural waste is 10,500 and 10,340 kJ/kg, respectively. Comparison of the integral indicators of dung plasma processing showed satisfactory agreement between the calculation and experiment.

Keywords: agricultural waste, experiment, plasma gasification, thermodynamic calculation

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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: 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: H. Krarchaa, A. Ferroudj

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This work presents the results of thermodynamic properties of intermetallic rare earth-gold compounds at different stoichiometric structures. It mentions the existence of the AuRE AuRE2, Au2RE, Au51RE14, Au6RE, Au3RE and Au4RE phases in the majority of Au-RE phase diagrams. It's observed that equiatomic composition is a common compound for all gold rare earth alloys and it has the highest melting temperature. Enthalpies of the formation of studied compounds are calculated based on a new reformulation of Miedema’s model.

Keywords: rare earth element, enthalpy of formation, thermodynamic properties, macroscopic model

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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: Morteza Keshavarz

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

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

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Authors: 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: Zhuoran Li, Guan Qin

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A robust and efficient compositional equilibrium characterization model for hydrate-containing systems is required, especially for time-critical simulations such as subsea pipeline flow assurance analysis, compositional simulation in hydrate reservoirs etc. A multiphase flash calculation framework, which combines Gibbs energy minimization function and cubic plus association (CPA) EoS, is developed to describe the highly non-ideal phase behavior of hydrate-containing systems. A non-iterative eigenvalue problem-solving approach for the trust-region sub-problem is selected to guarantee efficiency. The developed flash model is based on the state-of-the-art objective function proposed by Michelsen to minimize the Gibbs energy of the multiphase system. It is conceivable that a hydrate-containing system always contains polar components (such as water and hydrate inhibitors), introducing hydrogen bonds to influence phase behavior. Thus, the cubic plus associating (CPA) EoS is utilized to compute the thermodynamic parameters. The solid solution theory proposed by van der Waals and Platteeuw is applied to represent hydrate phase parameters. The trust-region method combined with the trust-region sub-problem non-iterative eigenvalue problem-solving approach is utilized to ensure fast convergence. The developed multiphase flash model's accuracy performance is validated by three available models (one published and two commercial models). Hundreds of published hydrate-containing system equilibrium experimental data are collected to act as the standard group for the accuracy test. The accuracy comparing results show that our model has superior performances over two models and comparable calculation accuracy to CSMGem. Efficiency performance test also has been carried out. Because the trust-region method can determine the optimization step's direction and size simultaneously, fast solution progress can be obtained. The comparison results show that less iteration number is needed to optimize the objective function by utilizing trust-region methods than applying line search methods. The non-iterative eigenvalue problem approach also performs faster computation speed than the conventional iterative solving algorithm for the trust-region sub-problem, further improving the calculation efficiency. A new thermodynamic framework of the multiphase flash model for the hydrate-containing system has been constructed in this work. Sensitive analysis and numerical experiments have been carried out to prove the accuracy and efficiency of this model. Furthermore, based on the current thermodynamic model in the oil and gas industry, implementing this model is simple.

Keywords: equation of state, hydrates, multiphase equilibrium, trust-region method

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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: Mohamad Saab, Sidi Souvi

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In a major nuclear accident, the released fission products (FPs) and the structural materials are likely to influence the transport of iodine in the reactor coolant system (RCS) of a pressurized water reactor (PWR). So far, the thermodynamic data on cesium and silver species used to estimate the magnitude of FP release show some discrepancies, data are scarce and not reliable. For this reason, it is crucial to review the thermodynamic values related to cesium and silver materials. To this end, we have used state-of-the-art quantum chemical methods to compute the formation enthalpies and entropies of AgHMoO₄, CsHMoO₄, and AgCsMoO₄ in the gas phase. Different quantum chemical methods have been investigated (DFT and CCSD(T)) in order to predict the geometrical parameters and the energetics including the correlation energy. The geometries were optimized with TPSSh-5%HF method, followed by a single point calculation of the total electronic energies using the CCSD(T) wave function method. We thus propose with a final uncertainty of about 2 kJmol⁻¹ standard enthalpies of formation of AgHMoO₄, CsHMoO₄, and AgCsMoO₄.

Keywords: nuclear accident, ASTEC code, thermochemical database, quantum chemical methods

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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: Sarita Puri, Tapan K. Chaudhuri

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Chaperonin GroEL is a tetradecameric Escherichia coli protein having identical subunits of 57 kDa. The elucidation of thermodynamic parameters related to stability for the native GroEL is not feasible as it undergoes irreversible unfolding because of its large size (800kDa) and multimeric nature. Nevertheless, it is important to determine the thermodynamic stability parameters for the highly stable GroEL protein as it helps in folding and holding of many substrate proteins during many cellular stresses. Properly folded monomers work as building-block for the formation of native tetradecameric GroEL. Spontaneous refolding behavior of monomeric GroEL makes it suitable for protein-denaturant interactions and thermodynamic stability based studies. The urea mediated unfolding is a three state process which means there is the formation of one intermediate state along with native and unfolded states. The heat mediated denaturation is a two-state process. The unfolding process is reversible as observed by the spontaneous refolding of denatured protein in both urea and head mediated refolding processes. Analysis of folding/unfolding data provides a measure of various thermodynamic stability parameters for the monomeric GroEL. The proposed mechanism of unfolding of monomeric GroEL is a three state process which involves formation of one stable intermediate having folded apical domain and unfolded equatorial, intermediate domains. Research in progress is to demonstrate the importance of specific residues in stability and oligomerization of GroEL protein. Several mutant versions of GroEL are under investigation to resolve the above mentioned issue.

Keywords: equilibrium unfolding, monomeric GroEl, spontaneous refolding, thermodynamic stability

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Authors: Amir Sattari

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For newly produced houses and energy renovations, an energy calculation needs to be conducted. This is done to verify whether the energy consumption criteria of the house -to reach the energy targets by 2020 and 2050- are in-line with the norms. The main purpose of this study is to confirm whether easy to use energy calculation software or hand calculations used by small companies or individuals give logical results compared to advanced energy simulation program used by researchers or bigger companies. There are different methods for calculating energy consumption. In this paper, two energy calculation programs are used and the relation of energy consumption with solar radiation is compared. A hand calculation is also done to validate whether the hand calculations are still reasonable. The two computer programs which have been used are TMF Energi (the easy energy calculation variant used by small companies or individuals) and IDA ICE - Indoor Climate and Energy (the advanced energy simulation program used by researchers or larger companies). The calculations are done for a standard house from the Swedish house supplier Fiskarhedenvillan. The method is based on having the same conditions and inputs in the different calculation forms so that the results can be compared and verified. The house has been faced differently to see how the orientation affects energy consumption in different methods. The results for the simulations are close to each other and the hand calculation differs from the computer programs by only 5%. Even if solar factors differ due to the orientation of the house, energy calculation results from different computer programs and even hand calculation methods are in line with each other.

Keywords: energy calculation, energy consumption, energy simulation, IDA ICE, TMF energi

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Authors: Dariush Jafari, S. Mostafa Nowee

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In this study a ternary system containing sodium chloride as solute, water as primary solvent and ethanol as the antisolvent was considered to investigate the application of artificial neural network (ANN) in prediction of sodium solubility in the mixture of water as the solvent and ethanol as the antisolvent. The system was previously studied using by Extended UNIQUAC model by the authors of this study. The comparison between the results of the two models shows an excellent agreement between them (R2=0.99), and also approves the capability of ANN to predict the thermodynamic behavior of ternary electrolyte systems which are difficult to model.

Keywords: thermodynamic modeling, ANN, solubility, ternary electrolyte system

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Authors: A. Bouhmouche, I. Rhrissi, A. Jabar, R. Moubah

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Quantum spin liquids (QSLs), known for their competing interactions that prevent conventional ordering, exhibit emergent phenomena and exotic properties resulting from quantum correlations. Despite these recent advancements in QSLs, a significant portion of the optical and thermodynamic properties in the Kagome lattice remains unknown. In addition, the thermodynamic phenomenology of NaRuO₂ bears a resemblance to that of highly frustrated magnets. Here, we employed ab-initio calculations to explore the electronic, optical and thermodynamic properties of NaRuO₂, a new QSL candidate. NaRuO₂ was identified as a semiconductor with a small bandgap energy of 0.69 eV. Our results reveal huge anisotropic optical properties, in which a distinct refractive index within the ab-plane indicating an impressive birefringent character of the NaRuO₂ system and a significant enhancement of the optical absorption coefficient and optical conductivity in the in-plane with respect to the c-axis. The investigation also examines the electronic anisotropy of the gap energy; by applying strain, the gap energy displays significant variations in the ab-plane compared to the out-of-plane direction. Conversely, calculations of the thermodynamic properties reveal a low thermal conductivity (2.5-0.5 W.m-¹. K-¹) and specific heat, which suggests the existence of strong interactions among the NaRuO₂ quantum spins. The linear specific heat behavior observed in NaRuO₂ suggests the fractionalization of electrons and the presence of a spinons Fermi surface. These findings hold promising potential for future quantum applications.

Keywords: quantum spin liquids, anisotropy, hybrid-DFT, applied strain, optoelectronic and thermodynamic properties

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Authors: Kyoung Hoon Kim

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The absorption power generation cycle based on the ammonia-water mixture has attracted much attention for efficient recovery of low-grade energy sources. In this paper, a thermodynamic performance analysis is carried out for a Kalina cycle using ammonia-water mixture as a working fluid for efficient conversion of low-temperature heat source in the form of sensible energy. The effects of the source temperature on the system performance are extensively investigated by using the thermodynamic models. The results show that the source temperature as well as the ammonia mass fraction affects greatly on the thermodynamic performance of the cycle.

Keywords: ammonia-water mixture, Kalina cycle, low-grade heat source, source temperature

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

Abstract:

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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