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.
Results
Showing 1 to 7 of 7 for “"Ab initio modeling"”.
-
Ab initio modeling of hydrogen pipe diffusion in palladium
… is a model system, for which there exists an abundance of experimental data. Specifically, quasielastic neutron scattering (QENS) experiments, for the first time, directly measured hydrogen pipe diffusion. The diffusivities and energy barriers from ab initio simulations support these findings, …
-
Ab initio modeling of superconducting nanowire single-photon detectors
… fields, there remains a desire to push the capabilities of modern detectors even further. To realize these improvements, it is necessary to develop an understanding of the physical mechanisms underpinning single-photon detection in these devices. However, current models are phenomenological, …
-
Ab initio modeling of complex aqueous and gaseous systems containing nitrogen
… and in multiple phases is critical to accurately modeling system behavior. The further ability to model system behavior based solely on a first principles approach would be a boon to researchers attempting to design and understand technologies utilizing complex systems. This work attempts to …
-
Structure and Physical Properties of Hydrogrossular Mineral Series
… series is totally unknown. We used large-scale ab initio modeling to investigate the structures and properties for hydrogrossular series for x = 0, 0.5, 1, 1.5, 2, 2.5, 3. Results indicate that for x > 0 and x < 3, the structures are tetragonal. This shows that there is structural change related …
-
Polarization-dependent nonlinear optical microscopy methods for the analysis of crystals and biological tissues
<p>The ability to solve a high-resolution protein structure is largely dependent on the successful generation and identification of protein crystals prior to X-ray diffraction (XRD). For novel protein targets, high-throughput crystallography often involves generation of multiple targets and …
-
Ab initio study of nonlinear and vibrationally-controlled optoelectronic responses in semiconductors
… electronic properties in a range of—often tunable—ways. Responses such as generation of photocurrent from incident light or generation of light by electro- or photoluminescence are vital to many existing and emerging applications. Other more complex linear and nonlinear properties offer unique …
-
On Thermal Aging Prevention in Polymer Core Composite Conductor Rods
… power in greater quantities and with reliable, safe, and more efficient methods. One recent innovation is to replace the standard Aluminum Conductor Steel Reinforced electrical transmission conductor with a new conductor design that utilizes a fiber reinforced polymer core rod to support a …