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Full-Text Articles in Physics
Generation Of Phase Transitions Boundaries Via Convolutional Neural Networks, Christopher Alexis Ibarra
Generation Of Phase Transitions Boundaries Via Convolutional Neural Networks, Christopher Alexis Ibarra
Open Access Theses & Dissertations
Accurate mapping of phase transitions boundaries is crucial in accurately modeling the equation of state of materials. The phase transitions can be structural (solid-solid) driven by temperature or pressure or a phase change like melting which defines the solid-liquid melt line. There exist many computational methods for evaluating the phase diagram at a particular point in temperature (T) and pressure (P). Most of these methods involve evaluation of a single (P,T) point at a time. The present work partially automates the search for phase boundaries lines utilizing a machine learning method based on convolutional neural networks and an efficient search …
Adsorption And Reconfiguration Of Amphiphiles At Silica-Water Interfaces: Role Of Electrostatic Interactions, Van Der Waals Forces And Hydrogen Bonds, Yao Wu
LSU Doctoral Dissertations
The ability to explore and predict metastable structures of hybrid self-assemblies is of central importance for the next generation of advanced materials with novel properties. As compared to their thermodynamically stable forms, the kinetically stabilized materials show improved functionality potentially over their stable counterparts. The self-assembly processes usually originate from weak intermolecular interactions, involving a dynamic competition between attractive and repulsive interactions. These weak forces, including van der Waals (vdW), electrostatic interaction and the hydrogen bonding (H-bonding), can be tuned by external stimuli, e.g., confinement, temperature and ionization, and consequently driving hybrid materials into different configurations. It is challenging to …