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Showing 1 to 20 of 53 for “"Thermodynamic Calculations"”.
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Thermodynamic calculations with TK!Solver
… research was to apply the TK!Solver program for thermodynamic calculations. The TK!Solver program is equation-solving software that can solve both linear and non-linear sets of equations. To achieve the above objective, six programs have been developed. Program ESTATE.TK calculates volumetric …
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Correlating antisense RNA performance with thermodynamic calculations
… the design of specific asRNA fragments. The thermodynamics of asRNA and mRNA hybridization were computed based on the fluorescent protein reporter genes. Three different fluorescent proteins (i) green fluorescent protein (GFP), (ii) cyan fluorescent protein (CFP) and (iii) yellow fluorescent …
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Thermodynamic calculations and model experiments on thin intergranular amorphous films in ceramics
Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Materials Science and Engineering, 1997.
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Thermodynamische Modellrechnungen zur Entwicklung korrosionsbeständiger keramischer Werkstoffe für den Flüssigascheabscheider in kohlenstaubbefeuerten Energieanlagen
In the present work thermodynamic calculations using the computer program FACT were carried out under simulated process conditions in order to simulate the cooling behaviour of molten slags and the stability of phases in systems Al2O3-SiO2-ZrO2, Al2O3-Cr2O3-SiO2-ZrO2, Al2O3-Cr2O3-SiO2 und …
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Alkali attack on ceramic filters
… determine concentration profiles. In addition, thermodynamic calculations were performed to predict the phases that would form when the alkali reacted with the aluminosilicate. The results of the thermodynamic calculations indicated that the alkali compounds will react at temperatures as low as …
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Thermodynamics and electrochemistry of the chalcocite-potassium ethyl xanthate system
Comprehensive thermodynamic calculations have been carried out on the chalcocite-KEX-water system based on complete mass balance equations which include both soluble and insoluble species. The calculations have yielded i) E<sub>h</sub>-pH stability diagrams for different KEX additions, ii) …
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Thermodynamic and kinetic studies of galena in the presence and absence of potassium ethyl xanthate
… systems has been made by carrying out thermodynamic calculations, electrochemical experiments and microflotation tests. Particular attention has been paid to how well this system can be described by equilibrium thermodynamics. The thermodynamic calculations are more comprehensive than …
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Thermodynamic modelling as applied to the development of TRIP-Matrix-Composite materials: The Fe–Mg–Mn–Ti–Zr–O system
… 799 describes a development of the metal-ceramic thermodynamic databases as applied to the design of the TRIP-Matrix-Composite materials. A wide range of theoretical and experimental investigations have been carried out in the relevant systems of Fe–Mg–Zr–O, Mg–Ti–Zr–O and Mg–Mn–Zr–O. …
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Informing Data-Driven Recyclable Aluminum Design with Phase Constraints
… comprising all known Al-Mg-Si composition and thermodynamic calculations of individual compositions. Explicit matrix phase constraints are not superior to basic Al composition constraints within lean alloys. To suppress detrimental 𝛽-AlFeSi constituent phases and promote strengthening 𝑀𝑔₂𝑆𝑖 …
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Modeling the Nucleation and Growth of Colloidal Nanoparticles
… in altering the size distribution. Additionally, thermodynamic calculations of nanoparticle growth and ligand-metal binding as a function of size and ligand surface coverage were conducted to further shed light on the kinetics of nanoparticle formation and growth. The combination of kinetic …
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Fundamental studies of thionocarbamate interactions with sulfide minerals
… CuFeS₂ and FeS₂ have been characterized using thermodynamic calculations, electrochemistry, microflotation tests, contact angle measurements, FTIR, and UV spectroscopy. Pearson’s theory of hard and soft acids and bases (HSAB) has also been applied to these flotation systems, through the use of …
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Oligomerisierung von 1,3-Butadien und Hydroformylierung höherer Olefine zu Oligoaldehyden
… and operated based on data recieved by thermodynamic calculations and reaction calorimetrie. The influence of different reaction parameters and the workup procedure on product quality is examined after applying different product workups. Wihtin an addiational reaction step it is shown …
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Thermodynamische und kinetische Untersuchungen zur Korrosion von Fe, Ni und Cr, sowie ausgewählten Legierungen bei Gegenwart eines geschmolzenen KCl - ZnCl 2-Eutektikums
… metals in a 50 mol.% ZnCl2 - 50 mol.% KCl melt. Thermodynamic calculations have been done for the interpretation of the results. The exposure of Fe covered by a ZnCl2 - KCl deposit in O2-containing atmospheres results in an increased corrosion rate. 3 kinetic stages have been observed: a: an …
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The Investigation of the Low Temperature Combustion of Mesitylene and Tert-Amyl Methyl Ether by Synchrotron Photoionization Mass Spectrometry
… methyl ether (TAME) is studied in Chapter 5. Thermodynamic calculations, proposed mechanism, product identification and branching fractions are included in the analysis of the combustion of all these molecules.</p>
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Selection and optimization of gene targets for the metabolic engineering of E. coli
… (i) combining metabolomic measurements with thermodynamic calculations to identify rate-limiting reaction steps in a target pathway; (ii) use of stoichiometric, optimization-based models of metabolism to predict target genetic interventions in silico; and (iii) the mutagenesis of promoter …
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Studies on the stability of thin films in bubble-particle adhesion
… in which direct measurement is not possible. Thermodynamic calculations have been carried out for the bubble-particle adhesion process using the DLVO theory modified to include interaction energies due to structural forces. The calculations required knowledge of the values of various …
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Freisetzung von Alkalien und Halogeniden bei der Kohleverbrennung
… burner. The experiments were supplemented with thermodynamic calculations. High pressure mass spectrometry (HPMS) was used for the semi-quantitative analysis. In this way important insight into the influence of composition, temperature and pressure and into the release mechanisms could be …
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Untersuchungen zur Freisetzung und Einbindung von Alkalimetallen bei der reduzierenden Druckwirbelschichtverbrennung
… inside the tested sorbent materials. Finally, thermodynamic calculations were done to upscale the results of the laboratory experiments to conditions prevailing in 2nd Gen. PFBC systems. The investigations revealed the possibility of reducing the overall alkali concentration in the hot gas …
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Electron transfer in solution : nonadiabatic dynamics and applications to catalysis
… (OER) on metal-oxide redox catalysts. From these thermodynamic calculations, we are able to gain insight into catalytic design principles. Afterwards, we study nonadiabatic electron transfer in solution. After benchmarking various resummations of a fourth-order perturbation theory expansion of a …
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Alkali attack of coal gasifier refractory linings
Thermodynamic calculations are used to study the alkali reactions in coal gasifier atmospheres. The reactive alkali and sulfur species released from coal are first calculated at temperatures from 800 K to 1900 K and pressures from 1 atm to 100 atm. Four P-T diagrams are constructed for the stable …
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