Modeling phase separation in nonstoichiometric silica
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Monitoring, control and optimization of chemical reaction systems often requires in-depth analysis of the underlying reaction mechanisms. This dissertation investigates appropriate tools that facilitate the analysis of homogeneous and gas-liquid reaction s ...
Reaction systems are typically represented by first-principles models that describe the evolution of the states (typically concentrations, volume and temperature) by means of conservation equations of differential nature and constitutive equations of algeb ...
Gas-solid catalytic reaction systems depend on a combination of several dynamic eects, such as mass transfer, chemisorption and surface reactions taking place simultaneously. In this master thesis, the extension of the method of extent-based model identica ...
Phase equilibria in the CaO-Al2O3-Fe2O3-SO3 system have been studied, mainly at 1325 degrees C. In particular the solid solution compositions of ye'elimite Ca-4(Al6O12)SO4 and brownmillerite (C-2(A,F)) phases have been analysed and used to estimate the com ...
Recent progress in simulation methodologies and in computer power allow first-principles simulations of condensed systems with Born–Oppenheimer electronic energies obtained by quantum Monte Carlo methods. Computing free energies and therefore getting a qua ...
We study the phase diagram of an effective ion model of fully ionized hydrogen at ultra-high pressure. We assume that the protons interact with a screened Coulomb potential derived from a static linear response theory. This model accurately reproduces the ...
Liquid–liquid phase separation occurs in young mammalian eye lenses and in concentrated solutions of isolated eye lens proteins, and has been linked to some forms of cataract. Here we study theoretically the protein compositions and cloud temperatures of t ...
We study the one-dimensional Bose gas in spatially correlated disorder at zero temperature, using an extended density-phase Bogoliubov method. We analyze, in particular, the decay of the one-body density matrix and the behavior of the Bogoliubov excitation ...
We investigate how natural curvature affects the configuration of a thin elastic rod suspended under its own weight, as when a single strand of hair hangs under gravity. We combine precision desktop experiments, numerics, and theoretical analysis to explor ...
Polyiodides have been transferred intact from acetonitrile solution to the gas phase and analyzed by mass spectrometry. A range of ions were observed, including I-11, I-13, and I-15, which have higher iodine/iodide ratios than any previously ...