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Showing 1 to 20 of 42 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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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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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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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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CO₂ Mineralization Using Reactive Species
… maximum M°? ion utilization achieved was 86%. Thermodynamic calculations were carried out to construct the species distribution diagrams, predict the pH of CO? mineralization, and to predict %Mg ion utilization (or extraction) from sea water. To address the issues concerning the acidification …
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Charge and temperature effects on biomolecule hydration: an experimental and computational investigation
… (IRPD) spectra and geometry and frequency calculations. The particular cluster ions examined here include hydrated rubidium cluster ions and hydrated sodium- and potassium-containing tryptamine, 2-amino-1-phenylethanol and ephedrine. In every case, there are significant differences between …
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Supported Cobalt Oxide Catalysts for the Preferential Oxidation of Carbon Monoxide: An in situ Investigation
… evaluations were performed by means of thermodynamic calculations based on the Gibbs-Helmholtz Equation. The calculations helped determine the equilibrium conversions of each gas-phase reaction, revealing the extent to which a certain reaction can be expected to take place between 0 and …
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Creazione e sviluppo di un sistema di controllo in tempo reale per un sistema fuel cell
… using a fuel cell library which allowed thermodynamic calculations. In the course of the development the process model is continuously adapted to the real system. The controller application is designed and developed in parallel and thereby tested and verified against the process model. …
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First principles molecular dynamics simulation of carbon at high pressures and temperatures
… by Car and Parrinello has made possible accurate thermodynamic calculations on a wide variety of materials. The key to this method is a highly efficient means for computing the electron density as a function of the positions of the nuclei, which then leads to accurate forces on the nuclei. In this …
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