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Full-Text Articles in Physical Sciences and Mathematics
Towards A Unification Of Supercomputing, Molecular Dynamics Simulation And Experimental Neutron And X-Ray Scattering Techniques, Benjamin Lindner
Towards A Unification Of Supercomputing, Molecular Dynamics Simulation And Experimental Neutron And X-Ray Scattering Techniques, Benjamin Lindner
Doctoral Dissertations
Molecular dynamics simulation has become an essential tool for scientific discovery and investigation. The ability to evaluate every atomic coordinate for each time instant sets it apart from other methodologies, which can only access experimental observables as an outcome of the atomic coordinates. Here, the utility of molecular dynamics is illustrated by investigating the structure and dynamics of fundamental models of cellulose fibers. For that, a highly parallel code has been developed to compute static and dynamical scattering functions efficiently on modern supercomputing architectures. Using state of the art supercomputing facilities, molecular dynamics code and parallelization strategies, this work also …
Searches For Gravitational Waves From Binary Black Hole Coalescences With Ground-Based Laser Interferometers Across A Wide Parameter Space, Satyanarayan Ray Pitambar Mohapatra
Searches For Gravitational Waves From Binary Black Hole Coalescences With Ground-Based Laser Interferometers Across A Wide Parameter Space, Satyanarayan Ray Pitambar Mohapatra
Open Access Dissertations
This is an exciting time for Gravitational Wave (GW) theory and observations. From a theoretical standpoint, the grand-challenge problem of the full evolution of a Binary Black Hole (BBH) system has been solved numerically, and a variety of source simulations are made available steadfastly. On the observational side, the first generation of state-of-the-art GW detectors, LIGO and Virgo, have achieved their design goal, collected data and provided astrophysically meaningful limits. The second generation of detectors are expected to start running by 2015. Inspired by this zeitgeist, this thesis focuses on the detection of potential GW signatures from the coalescence of …
Information Theory Applied To Parameter Inference Of The Nuclear Resonance Absorption Lineshape Of A Hydrated Crystal, Kiel A. Hock
Information Theory Applied To Parameter Inference Of The Nuclear Resonance Absorption Lineshape Of A Hydrated Crystal, Kiel A. Hock
Legacy Theses & Dissertations (2009 - 2024)
Magnetic resonance absorption lineshapes can be difficult to calculate but there are simple model systems for which analytical expressions are available which makes model exploration much easier. One goal of this work is to quantify how well model parameters may be inferred from a signal using tools from information theory. Another goal is to equip ourselves with tools to assess the importance of missing parameters in our model. We do this by monitoring the partition function determined from a suitably defined probability mass function for various parameter values. The optimum parameter set makes the partition function a maximum which gives …