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Abstract: Hydrogen is one of the most promising energy sources of the future enabling direct production of power and heat in fuel cells, hydrogen engines or furnaces with hydrogen burners. One of the last remainder problems in hydrogen technology is how to produce a sufficient amount of cheap hydrogen. One of the best options is large scale thermochemical production of hydrogen in combination with nuclear power plant. copper-chlorine (CuCl) cycle is the most promissible thermochemical cycle to produce cheap hydrogen.This paper focuses on a CuCl cycle, and the describes the models how to calculate thermodynamic properties. Unfortunately, for many components in CuCl cycle the thermochemical functions of state have never been measured. This is the reason that we have tried to calculate some very important thermophysical properties. This paper discusses the mathematical model for computing the thermodynamic properties for pure substances and their mixtures such as CuCl, HCl, Cu2OCl2 important in CuCl hydrogen production in their fluid and solid phase with an aid of statistical thermodynamics. For the solid phase, we have developed the mathematical model for the calculation of thermodynamic properties for polyatomic crystals. In this way, we have used Debye functions and Einstein function for acoustical modes and optical modes of vibrations to take into account vibration of atoms. The influence of intermolecular energy we have solved on the basis of Murnaghan equation of state and statistical thermodynamics.
Keywords: thermodynamics, molecular crystals, mathematical models, statistical thermodynamics
Published in DKUM: 07.07.2017; Views: 2408; Downloads: 425
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Abstract: A mathematical model is presented for computing the chemical and thermophysical properties in the process of combustion of natural gas. To identify the parameters of state of combustion products, their composition hasto be known, which may be determined from chemical equilibrium. The computation is performed with the use of chemical potentials and statistical thermodynamics, featuring all important molecular contributions (translation, rotation, vibration, and intermolecular potential energy). A thermal equation of state with two virial terms is used. The real gas mixture is treated as consisting of four components: carbon dioxide, nitrogen, carbon monoxide, and water. Virial coefficients are dependent on temperature and mole fractions of the real components. Mixed terms are taken into account. The caloric equation of state is based on statistical thermodynamics for an ideal gas. Corrections are made in accordance with the second law of thermodynamics and the thermal equation of state. As the whole computation is based on matrix algebra, increasing the number of components presents no problems. We tested our model in the high-pressure region (100 bar) and the low-pressure region (1 bar), in the temperature range 500 - 6000°K. Our model is compared with other analytical models presented in the literature and shows relatively good agreement. At the same time we tested the influence of real conditions on the chemical and thermophysical properties of combustion products.
Keywords: statistical thermodynamics, thermodynamical properties, combustion of natural gas, mathematical models, thermodynamic functions of state, equation of state, virial coefficients
Published in DKUM: 01.06.2012; Views: 2374; Downloads: 120
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Abstract: The paper describes a mathematical model to compute equilibrium thermodynamic properties in the fluid phase of pure hydrocarbons with the aid of classical thermodynamics and statistical associating chain theories. In the present paper thermodynamic properties for propane, as an example of hydrocarbon substances, are calculated. To calculate the thermodynamic properties of real fluids, models based on the Lennard-Jones intermolecular potential were applied. To calculate the thermodynamic properties of real fluids with the aid of classical thermodynamics, Miyamoto-Watanabe (MW) equations, developed in terms of the Helmholtz energy were used. Analytical results obtained by statistical thermodynamics are compared with the MW model and show relatively good agreement.
Keywords: statistical thermodynamics, propane, thermodynamic properties, SAFT model, chain theory
Published in DKUM: 01.06.2012; Views: 1920; Downloads: 85
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Abstract: The paper features the mathematical model of calculation of thermophysical properties for nanofluids on the basis of statistical nanomechanics. Calculation of properties for nanofluids for real substances is possible by the classical and statistical mechanics. Classical mechanics has no insight into the microstructure of the substance. Statistical mechanics, on the other hand, calculates the properties of state on the basis of molecular motions in a space, and on the basis of the intermolecular interactions. The equations obtained by means of classical thermomechanics are empirical and apply only in the region under observation. The main drawback of classical thermomechanicsis that it lacks the insight into the substance of microstructure. Contrary to classical mechanics, statistical mechanics calculates the thermomechanic properties of state on the basis of intermolecular and intramolecular interactions between particles in the same system of molecules. It deals with the systems composed of a very large number of particles. The results of the analysis are compared with experimental data and show a relatively good agreement. The analytical results obtained by statistical mechanics are compared with the experimental data and show relatively good agreement.
Keywords: statistical thermodynamics, thermophysical properties, viscosity, thermal conductivity, thermodynamic properties, mathematical model, nanofluids, statistical nanomechanics
Published in DKUM: 31.05.2012; Views: 2397; Downloads: 141
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