Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 15 of 15 for “"free energy minimization"”.
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The Effect of Hydrogen on The Microstructure of Silicon-Carbide
… model which was constructed using a free energy minimization technique.
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RNA folding via algebraic dynamic programming
… the first efficient and complete solution to the free energy minimization problem by Zuker and Stiegler in 1981, and then on to a number of further refinements to date (Tinoco et al., 1971; Nussinov et al., 1978; Zuker and Stiegler, 1981; Wuchty et al., 1999; Lyngsoe et al., 1999). Second, there …
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Collective structure and dynamics of colloids far-from equilibrium
One characteristic feature of life is to convert energy from one form to another to perform functions in response to stimuli; based on this essential element, and their convenient size, colloidal particles are designed to mimic life, such as cells, bacteria and even larger animals, in the past …
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Analysis of pathways for volatile-bearing mineral formation in carbonaceous chondrites using thermodynamic simulations
… few studies have considered gases. A Gibbs free energy minimization approach was used to investigate the formation of the Tagish Lake meteorite's low temperature matrix including gases and liquid water, with starting compositions of low O and high O determined from its bulk composition. The …
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Analysis of pathways for volatile-bearing mineral formation in carbonaceous chondrites using thermodynamic simulations
… few studies have considered gases. A Gibbs free energy minimization approach was used to investigate the formation of the Tagish Lake meteorite's low temperature matrix including gases and liquid water, with starting compositions of low O and high O determined from its bulk composition. The …
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Glycerin reformation in high temperature and pressure water
… compared to equilibrium, as calculated by Gibbs free energy minimization. It was found that at temperatures from 750⁰C to 800⁰C; most of the results were at equilibrium. Based on this, kinetic models were developed for experiments not in equilibrium. The first model is a pseudo first order model …
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Thermodynamics of metal hydrides for hydrogen storage applications using first principles calculations
… the relation would depend on the total surface energy difference between a metal and its hydride form. It ultimately suggests that we will be able to screen metal hydride nanoparticles having favorable thermodynamics from all possible metal hydrides by examining the total surface differences. …
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Observations, Thermochemical Calculations, and Modeling of Exoplanetary Atmospheres
… and put a nominal upper limit on the day-night energy redistribution. Chapter 4 presents an open-source Thermochemical Equilibrium Abundances (TEA) code and its application to several hot-Jupiter temperature and pressure models. TEA calculates the abundances of gaseous molecular species using …
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Geochemical controls on the fluid evolution of submarine and subaerial ore-forming hydrothermal systems
… Geochemical modeling using the Gibbs free energy minimization method is employed to evaluate chemical equilibria between fluids and minerals in these complex multicomponent systems. A case study on hydrothermal processes at mid-ocean ridges shows that an excellent agreement can be …
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Fundamental Understanding and Functionality of Silicon Oxycarbide
… Fe > Co > Ni, which agrees with the activation energy calculation. Also, the phase separation of SiOC was proved to be predominant than local carbothermal reduction. In addition to these findings, a novel approach was developed through the Gibbs free energy minimization method to predict the …
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Equilibrium and Non-equilibrium Monte Carlo Simulations of Microphases and Cluster Crystals
… integration scheme allows us to calculate the free energy of specific modulated phases, while a [N]pT ensemble simulation approach, in which both particle number and lattice spacing fluctuate, allows us to explore their phase space more efficiently. With these two methods, we solve the …
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Modeling Of USS Gasification To Evaluate New Gasifier Design In Aspen Plus
… performance and the feasibility of producing tar-free and hydrogen-rich producer gas.</p> <p>This thesis presents a thermo-equilibrium model of USS gasification. The model calculates the syngas composition and heating value for the base case fuel Clarion 4A coal using input data from experiments …
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Simulation of two-phase dynamics using lattice boltzmann method (LBM)
… dynamics. The model is based on the principle of free energy minimization and invokes the Gibbs-Duhem equation in the formulation of non-ideal forcing function. Bulk regions of the two phases are governed by a non-ideal equation of state (for example, the van der Waals equation of state), whereas …
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An Interactive Chemical Equilibrium Solver for the Personal Computer
… adapted uses Lagrangian multipliers to minimize free energy. CEC76 was written for mainframe computer use. Later versions of CEC76, adapted for personal computer use are available for a fee and have a very minimal user interface.
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Numerical Prediction of Drag Reduction and Interfacial Shapes Over Superhydrophobic Surfaces
… in the presence of realistic roughness. A Gibbs energy minimizer is developed using a level set framework to determine interfacial equilibrium locations over realistic rough surfaces given an external pressure and surface properties. Both laminar and turbulent regimes are investigated. Direct …