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Calculation of Standard Thermodynamic Functions of Simple Compounds under Thermal Plasma Conditions
Živný, Oldřich ; Bartlová, Milada (referee) ; Křenek, Petr (referee) ; Krčma, František (advisor)
The substance of present work is to provide standard thermodynamic functions (STF) of small size molecules for the calculation of the composition and thermodynamic properties of low-temperature plasma, and also method for such a calculation applying obtained STF under non-ideal plasma conditions. With a view to further application in modelling the phenomena in thermal plasma the range of pressures is limited to the region from 0.01 bar to 100 bar, and that of temperature to 298.15–50 kK. To obtain STF the method of partition function resulting from statistical mechanics was proposed. State of art in the given scientific area and theoretical basis of the statistical mechanics required for establishing of the proposed method together with discussion of partition function divergence problem have been reviewed. For the calculation of STF of diatomic molecules the method of direct summation has been employed, whereas, as for the larger size molecules, the rigid rotor and harmonic oscillator model have been generally adopted. The spectral data required for the calculations have been taken from literature, or, in selected cases, these have been computed by quantum chemistry ab initio techniques. The resulting STF have been included into already existing database system of thermodynamic properties and those can serve as input data for subsequent thermodynamic calculations. A general method has been worked out for the purpose of the computation of thermodynamic properties and composition of non-ideal homogenous plasma system in thermodynamic equilibrium. The method is based on minimizing total Gibbs energy to compute at constant pressure or Helmholtz energy to compute at constant volume. The computation algorithm was implemented into computer program and subsequently applied to the computation of the composition and thermodynamic properties of SF6 dissociation and ionization products using obtained STF.
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Material design problems of plasma-chemical reactors for disposal perfluorinated compounds
Brožek, Vlastimil ; Březina, Václav ; Mastný, L. ; Kubatík, Tomáš František ; Živný, Oldřich
Reduction of perfluorinated gases emissions from semiconductor industry has recently introduced a serious problem from both technological and economic side. With respect to chemistry of the decomposition reactions the most effective abatement techniques developed up to now consists in the interaction of those gaseous pollutants with several types of plasmas. In the framework of Czech-Taiwanese bilateral project No. 17-10246J 'Decomposition of Perfluorinated Compounds and Fluorinated Ozone Depleting Substances' a new plasmochemical reactor design is to be solved. In this reactor the plasma abatement process consisting of interaction of the plasma generated by unique watter stabilized H-WSP plasma torch at temperatures ranging\nfrom 2000 K up to 25,000 K with the treated gases will be carried out. However, the main product generated in the reactor during the steam plasma abatement process is hydrogen fluoride which causes corrosion of almost every construction material. The aim pursued by the work presented is to search for the materials resistant to exposition of HF even at high temperatures. To investigate corrosion resistance of construction materials with thermal stability within temperature interval 2700-3000 °C titan nitride, boron nitride, and silicon carbide have been selected. The samples of those materials have been prepared by spark plasma sintering method and exposed to concentrated solution of hydrofluoric acid for which corrosion rates have been measured
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Calculation of Standard Thermodynamic Functions of Simple Compounds under Thermal Plasma Conditions
Živný, Oldřich ; Bartlová, Milada (referee) ; Křenek, Petr (referee) ; Krčma, František (advisor)
The substance of present work is to provide standard thermodynamic functions (STF) of small size molecules for the calculation of the composition and thermodynamic properties of low-temperature plasma, and also method for such a calculation applying obtained STF under non-ideal plasma conditions. With a view to further application in modelling the phenomena in thermal plasma the range of pressures is limited to the region from 0.01 bar to 100 bar, and that of temperature to 298.15–50 kK. To obtain STF the method of partition function resulting from statistical mechanics was proposed. State of art in the given scientific area and theoretical basis of the statistical mechanics required for establishing of the proposed method together with discussion of partition function divergence problem have been reviewed. For the calculation of STF of diatomic molecules the method of direct summation has been employed, whereas, as for the larger size molecules, the rigid rotor and harmonic oscillator model have been generally adopted. The spectral data required for the calculations have been taken from literature, or, in selected cases, these have been computed by quantum chemistry ab initio techniques. The resulting STF have been included into already existing database system of thermodynamic properties and those can serve as input data for subsequent thermodynamic calculations. A general method has been worked out for the purpose of the computation of thermodynamic properties and composition of non-ideal homogenous plasma system in thermodynamic equilibrium. The method is based on minimizing total Gibbs energy to compute at constant pressure or Helmholtz energy to compute at constant volume. The computation algorithm was implemented into computer program and subsequently applied to the computation of the composition and thermodynamic properties of SF6 dissociation and ionization products using obtained STF.
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