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508 records · Page 29

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DOE OSTI2022

Cumulant methods for electron-phonon problems. I. Perturbative expansions

Here in this work, we investigate the ability of the cumulant expansion (CE) to capture one-particle spectral information in electron-phonon coupled systems at both zero and finite temperatures. In particular, we present a comprehensive study of the second- and fourth-order CEs for the one-dimensional Holstein model as compared with numerically exact methods. We investigate both finite sized systems as well as the approach to the thermodynamic limit, drawing distinctions, and connections between the behavior of systems in and away from the thermodynamic limit that enable a greater understanding of the ability of the CE to capture real-frequency information across the full range of wave vectors. We find that for zero electronic momentum, the spectral function is well described by the second-order CE at low and high temperatures. However, for nonzero electronic momenta, the CE is only accurate at high temperature. We analyze the fourth-order cumulant and find that while it improves the description of the short-time dynamics encoded in the one-particle Green's function, it can introduce divergences in the time domain as well as unphysical negative spectral weight in the spectral function. When well-behaved, the fourth-order CE does provide notable accurate corrections to the second-order CE. Finally, we use our results to comment on the use of the CE as a tool for calculating transport behavior in the realistic ab initio modeling of materials.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Main and Satellite Features in the Ni 2p XPS of NiO

The origin and assignment of the complex main and satellite XPS features of the cations in ionic compounds has been the subject of extensive theoretical studies using different methods. There is agreement that within a molecular orbital model one needs to take into account different types of configurations. Specifically, those where a core electron is removed but no other configuration changes are made and those where in addition to ionization there are also shake or charge transfer changes to the ionic configuration. However, there are strong disagreements about the assignment of XPS features to these configurations. The present work is directed toward resolving the origin of main and satellite features for the Ni 2p XPS of NiO based on ab initio molecular orbital wavefunctions for a cluster model of NiO. A major problem in earlier ab initio XPS studies of ionic compounds has been the use of a common set of orbitals that was not able to properly describe all the ionic configurations that contribute to the full XPS spectra. This is resolved in the present work by using orbitals that are optimized for averages of the occupations of the different configurations that contribute to the XPS. The approach of using State Averaged orbitals is validated through comparisons between different averages and through use of higher order excitations in the wavefunctions for the ionic states. It represents a major extension of our earlier work on the main and satellite features of the Fe 2p XPS of Fe 2 O 3 and proves the reliability and the generality of the assignments of the character and origin of the different features of the XPS obtained with orbitals optimized for State Averages. These molecular orbital methods permit the characterization of the ionic states in terms of the importance of shake excitations and of the coupling of ionization of 2p 1/2 and 2p 3/2 spin-orbit split sub shells. Further, the work lays the foundation for definitive assignments of the character of main and satellite XPS features and points to their origin in the electronic structure of the material.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2016

Simulation Development and Analysis of Crew Vehicle Ascent Abort

NASA's Commercial Crew Program is an integral step in its journey to Mars as it would expedite development of space technologies and open up partnership with U.S. commercial companies. NASA reviews and independent assessment of Commercial Crew Program is fundamental to its success, and being able to model a commercial crew vehicle in a simulation rather than conduct a live test would be a safer, faster, and less expensive way to assess and certify the capabilities of the vehicle. To this end, my project was to determine the feasibility of using a simulation tool named SOMBAT version 2.0 to model a multiple parachute system for Commercial Crew Program simulation. The main tasks assigned to me were to debug and test the main parachute system model, (capable of simulating one to four main parachute bodies), and to utilize a graphical program to animate the simulation results. To begin tackling the first task, I learned how to use SOMBAT by familiarizing myself with its mechanics and by understanding the methods used to tweak its various parameters and outputs. I then used this new knowledge to set up, run, and analyze many different situations within SOMBAT in order to explore the limitations of the parachute model. Some examples of parameters that I varied include the initial velocity and orientation of the falling capsule, the number of main parachutes, and the location where the parachutes were attached to the capsule. Each parameter changed would give a different output, and in some cases, would expose a bug or limitation in the model. A major bug that I discovered was the inability of the model to handle any number of parachutes other than three. I spent quite some time trying to debug the code logically, but was unable to figure it out until my mentor taught me that digital simulation limitations can occur when some approximations are mistakenly assumed for certain in a physical system. This led me to the realization that unlike in all of the programming classes I have taken thus far that focus on pure logic, simulation code focuses on mimicking the physical world with some approximation and can have inaccuracies or numerical instabilities. Learning from my mistake, I adopted new methods to analyze these different simulations. One method the student used was to numerically plot various physical parameters using MATLAB to confirm the mechanical behavior of the system in addition to comparing the data to the output from a separate simulation tool called FAST. By having full control over what was being outputted from the simulation, I could choose which parameters to change and to plot as well as how to plot them, allowing for an in depth analysis of the data. Another method of analysis was to convert the output data into a graphical animation. Unlike the numerical plots, where all of the physical components were displayed separately, this graphical display allows for a combined look at the simulation output that makes it much easier for one to see the physical behavior of the model. The process for converting SOMBAT output for EDGE graphical display had to be developed. With some guidance from other EDGE users, I developed a process and created a script that would easily allow one to display simulations graphically. Another limitation with the SOMBAT model was the inability for the capsule to have the main parachutes instantly deployed with a large angle between the air speed vector and the chutes drag vector. To explore this problem, I had to learn about different coordinate frames used in Guidance, Navigation & Control (J2000, ECEF, ENU, etc.) to describe the motion of a vehicle and about Euler angles (e.g. Roll, Pitch, Yaw) to describe the orientation of the vehicle. With a thorough explanation from my mentor about the description of each coordinate frame, as well as how to use a directional cosine matrix to transform one frame to another, I investigated the problem by simulating different capsule orientations. In the end, I was able to show that this limitation could be avoided if the capsule is initially oriented antiparallel to its velocity vector.

Wong, Chi S.↗

NASA NTRS2009

Lunar Dust and Lunar Simulant Activation, Monitoring, Solution and Cellular Toxicity Properties

During the Apollo missions, many undesirable situations were encountered that must be mitigated prior to returning humans to the moon. Lunar dust (that part of the lunar regolith less than 20 m in diameter) was found to produce several problems with astronaut s suits and helmets, mechanical seals and equipment, and could have conceivably produced harmful physiological effects for the astronauts. For instance, the abrasive nature of the dust was found to cause malfunctions of various joints and seals of the spacecraft and suits. Additionally, though efforts were made to exclude lunar dust from the cabin of the lunar module, a significant amount of material nonetheless found its way inside. With the loss of gravity correlated with ascent of the lunar module from the lunar surface to rendezvous with the command module, much of the major portions of the contaminating soil and dust began to float, irritating the astronaut s eyes and being inhaled into their lungs. Our goal has been to understand some of the properties of lunar dust that could lead to possible hazards for humans. Due to the lack of an atmosphere, there is nothing to protect the lunar soil from ultraviolet radiation, solar wind, and meteorite impacts. These processes could all serve to activate the soil, or produce reactive surface species. In order to understand the possible toxic effects of the reactive dust, it is necessary to reactivate the dust, as samples returned during the Apollo missions were exposed to the atmosphere of the Earth. We have used grinding and UV exposure to mimic some of the processes occurring on the Moon. The level of activation has been monitored using two methods: fluorescence spectroscopy and electron paramagnetic resonance spectroscopy (EPR). These techniques allow the monitoring of hydroxyl radical production in solution. We have found that grinding of lunar dust produces 2-3 times the concentration of hydroxyl radicals as lunar simulant and 10 times that of quartz. Exposure of the lunar dust to UV radiation under vacuum was also found to lead to hydroxyl radical production. After grinding, we have also monitored loss of reactivity of the dusts by exposing them to conditions of known humidity and temperature. From these tests, it was found that the reactivity half-life of lunar simulant is approximately 3 hours, while that of quartz is approximately 2 hours. Placing lunar dust in solution could lead to effects on mechanical and physiological systems, as well as other biological systems. For instance, while it is known that lunar dust is highly abrasive and caused a variety of problems with suits and equipment during Apollo, it is unknown as to how these properties might be affected in the presence of water or other liquids. It is possible that the dust may release minerals (e.g., metallic nanophase Fe) into solution that could speed corrosion or rust. Also, as lunar dust produces hydroxyl radicals (and possibly other reactive oxygen species) in solution, these radicals could also lead to the breakdown of suit or habitat materials. In the body (i.e., in lung solution), the effects could be two-fold. First, if the lunar dust dissolves, it may release an excess of elements (such as zero-valence metallic Fe) that are necessary for bodily functions but only in certain concentration ranges. For lunar dust, the presence of nanophase iron being released into the body is a concern. Secondly, the hydroxyl radicals or other reactive oxygen species produced by the dust in solution could conceivably interact with cells, leading to various problems. We have studied the dissolution of both ground and unground lunar simulant in buffer solutions of different pH. The concentration of a number of species was determined using mass spectrometry. These studies showed that lowering the pH of the solution causes a dramatic increase in the amount of each element released into solution and that grinding also produces higher concentrations. Finally, we have perfmed initial tests aimed at understanding the effects of lunar simulant on cellular systems. Alveolar epithelial cells were cultured and exposed to different concentrations of dust suspended in cell culture media. After predetermined amounts of time, the media was removed and the concentrations of important inflammatory cytokines (IL6, IL8, and TNF-alpha ) were measured. The results of these tests are being used to develop the correct protocols for tests to be performed using lunar dust samples.

Jeevarajan, A.S.↗