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At least 1,279 records · Page 71
All sourcesNASA NTRSDOE OSTI
NASA NTRS2006

Exploring the Connection Between Sampling Problems in Bayesian Inference and Statistical Mechanics

The Bayesian and statistical mechanical communities often share the same objective in their work - estimating and integrating probability distribution functions (pdfs) describing stochastic systems, models or processes. Frequently, these pdfs are complex functions of random variables exhibiting multiple, well separated local minima. Conventional strategies for sampling such pdfs are inefficient, sometimes leading to an apparent non-ergodic behavior. Several recently developed techniques for handling this problem have been successfully applied in statistical mechanics. In the multicanonical and Wang-Landau Monte Carlo (MC) methods, the correct pdfs are recovered from uniform sampling of the parameter space by iteratively establishing proper weighting factors connecting these distributions. Trivial generalizations allow for sampling from any chosen pdf. The closely related transition matrix method relies on estimating transition probabilities between different states. All these methods proved to generate estimates of pdfs with high statistical accuracy. In another MC technique, parallel tempering, several random walks, each corresponding to a different value of a parameter (e.g. "temperature"), are generated and occasionally exchanged using the Metropolis criterion. This method can be considered as a statistically correct version of simulated annealing. An alternative approach is to represent the set of independent variables as a Hamiltonian system. Considerab!e progress has been made in understanding how to ensure that the system obeys the equipartition theorem or, equivalently, that coupling between the variables is correctly described. Then a host of techniques developed for dynamical systems can be used. Among them, probably the most powerful is the Adaptive Biasing Force method, in which thermodynamic integration and biased sampling are combined to yield very efficient estimates of pdfs. The third class of methods deals with transitions between states described by rate constants. These problems are isomorphic with chemical kinetics problems. Recently, several efficient techniques for this purpose have been developed based on the approach originally proposed by Gillespie. Although the utility of the techniques mentioned above for Bayesian problems has not been determined, further research along these lines is warranted

Pohorille, Andrew↗
NASA NTRSDate not supplied

Improving Kinetic Consistency Across Elastic Model Transitions With Quadratic Inequality Constrained Weighted Least Squares (WLSQI)

Flexible body modeling presents a large challenge in the development of simulations to aid in design of flight control systems for launch and landing vehicles. Typically, the flexible body model is not a single continuous model but are rather discrete sets of Linear Time Invariant (LTI) Finite Element Models (FEM) incremented by propellant levels. This introduces the problem of smoothly transitioning modal and physical states of the vehicle when switching from one FEM to the next. This paper introduces a new approach to optimally transition flexible body states with weighted least squares, building off previous methods.

Convex Optimization↗
NASA NTRSDate not supplied

Improving Kinetic Consistency Across Elastic Model Transitions With Quadratic Inequality Constrained Weighted Least Squares (WLSQI)

Flexible body modeling presents a large challenge in the development of simulations to aid in design of flight control systems for launch and landing vehicles. Typically, the flexible body model is not a single continuous model but are rather discrete sets of Linear Time Invariant (LTI) Finite Element Models (FEM) incremented by propellant levels. This introduces the problem of smoothly transitioning modal and physical states of the vehicle when switching from one FEM to the next. This paper introduces a new approach to optimally transition flexible body states with weighted least squares, building off previous methods.

GN&C↗
DOE OSTI2023

Response of the Verwey transition in magnetite to controlled point-like disorder induced by 2.5 MeV electron irradiation

Controlled point-like disorder induced by low temperature 2.5 MeV electron irradiation was used to probe the nature of the Verwey transition in magnetite, Fe 3 O 4 . Two large single crystals, one with optimal transition temperature, T V ≈ 121 K, and another with T V ≈ 109 K, as well as magnetite magnetosome nanocrystals harvested from the lysed cells of the marine magnetotactic vibrio Magnetovibrio blakemorei strain MV-1, T V ≈ 110 K, were examined. Temperature-dependent resistivity is consistent with the semiconductor-to-semiconductor (insulator) sharp, step-like Verwey transition from a state with a small bandgap of around 60 meV to a state with a large bandgap of about 300 meV. The irradiation causes an up-shift of the resistivity curves above the transition without transition smearing or broadening. It also causes an apparent down-shift of the resistivity maximum at high temperatures. In the lower crystal, the electron irradiation drives the transition temperature into a “forbidden” interval of T V , believed to separate the first order from the second order phase transition. Contrary to this belief, the transition itself remains sharp and hysteretic without a significant change in the hysteresis width indicating the strong 1st order character of the Verwey transition for all TV values. The separate 2nd order - looking transition is likely due to sample inhomogeneities. Here we conclude that the sudden change of the bandgap accompanied (or driven) by the monoclinic distortion and the change of magnetic anisotropy is the reason for the Verwey transition in magnetite and the effect of additional disorder is mostly in the smearing of the sharp gap edges near the Fermi level.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Zero Magnetic Field Plateau Phase Transition in Higher Chern Number Quantum Anomalous Hall Insulators

The plateau-to-plateau transition in quantum Hall effect under high magnetic fields is a celebrated quantum phase transition between two topological states. It can be achieved by either sweeping the magnetic field or tuning the carrier density. The recent realization of the quantum anomalous Hall (QAH) insulators with tunable Chern numbers introduces the channel degree of freedom to the dissipation-free chiral edge transport and makes the study of the quantum phase transition between two topological states under zero magnetic field possible. Here, we synthesized the magnetic topological insulator (TI)/TI pentalayer heterostructures with different Cr doping concentrations in the middle magnetic TI layers using molecular beam epitaxy. By performing transport measurements, we found a potential plateau phase transition between C=1 and C=2 QAH states under zero magnetic field. In tuning the transition, the Hall resistance monotonically decreases from h/e2 to h/2e 2 , concurrently, the longitudinal resistance exhibits a maximum at the critical point. Our results show that the ratio between the Hall resistance and the longitudinal resistance is greater than 1 at the critical point, which indicates that the original chiral edge channel from the C=1 QAH state coexists with the dissipative bulk conduction channels. Subsequently, these bulk conduction channels appear to self-organize and form the second chiral edge channel in completing the plateau phase transition. Our study will motivate further investigations of this novel Chern number change-induced quantum phase transition and advance the development of the QAH chiral edge current-based electronic and spintronic devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1992

Bypass transition in compressible boundary layers

Transition to turbulence in aerospace applications usually occurs in a strongly disturbed environment. For instance, the effects of free-stream turbulence, roughness and obstacles in the boundary layer strongly influence transition. Proper understanding of the mechanisms leading to transition is crucial in the design of aircraft wings and gas turbine blades, because lift, drag and heat transfer strongly depend on the state of the boundary layer, laminar or turbulent. Unfortunately, most of the transition research, both theoretical and experimental, has focused on natural transition. Many practical flows, however, defy any theoretical analysis and are extremely difficult to measure. Morkovin introduced in his review paper the concept of bypass transition as those forms of transition which bypass the known mechanisms of linear and non-linear transition theories and are currently not understood by experiments. In an effort to better understand the mechanisms leading to transition in a disturbed environment, experiments are conducted studying simpler cases, viz. the effects of free stream turbulence on transition on a flat plate. It turns out that these experiments are very difficult to conduct, because generation of free stream turbulence with sufficiently high fluctuation levels and reasonable homogeneity is non trivial. For a discussion see Morkovin. Serious problems also appear due to the fact that at high Reynolds numbers the boundary layers are very thin, especially in the nose region of the plate where the transition occurs, which makes the use of very small probes necessary. The effects of free-stream turbulence on transition are the subject of this research and are especially important in a gas turbine environment, where turbulence intensities are measured between 5 and 20 percent, Wang et al. Due to the fact that the Reynolds number for turbine blades is considerably lower than for aircraft wings, generally a larger portion of the blade will be in a laminar transitional state. The effects of large free stream turbulence in compressible boundary layers at Mach numbers are examined both in the subsonic and transonic regime using direct numerical simulations. The flow is computed over a flat plate and curved surface. while many applications operate in the transonic regime. Due the nature of their numerical scheme, a non-conservation formulation of the Navier-Stokes equations, it is a non-trivial extension to compute flow fields in the transonic regime. This project aims at better understanding the effects of large free-stream turbulence in compressible boundary layers at mach number both in the subsonic and transonic regime using direct numerical simulations. The present project aims at computing the flow over a flat plate and curved surface. This research will provide data which can be used to clarify mechanisms leading to transition in an environment with high free stream turbulence. This information is useful for the development of turbulence models, which are of great importance for CFD applications, and are currently unreliable for more complex flows, such as transitional flows.

Vandervegt, J. J.↗
DOE OSTI2025

Controlling rotational air lasing lineshape by carrier-envelope offset phase

The carrier-envelope offset phase (CEP) of a few-cycle optical pulse is commonly used to control electron dynamics on the attosecond timescale, whereas lasing spectra from transitions between rotational states are generally emitted over much longer durations, typically nanoseconds. Here, we demonstrate CEP control of the rotational lasing spectra corresponding to the transition from B 2 Σ$^+_u$ to X 2 Σ$^+_g$ (1) in N$^+_2$ cations, transforming its lineshape from a symmetric Lorentzian profile to an asymmetric Fano type–and vice versa. This lineshape modulation arises from the interference between the B-X coherence initiated by the main pulse and the supercontinuum (self seed) by self-phase modulation, resembling an “f-to-3f" interferometry. Additionally, for lasing lines with lower rotational quantum numbers, we observe a stronger coupling between adjacent lasing peaks, which originates from the amplification of both even- and odd-order rotational coherent emission lines. Our study presents a general framework for controlling lasing lineshapes and provides new insights into sub-optical-cycle dynamics in air lasing.

atomic and molecular interactions with photons↗
NASA NTRS2010

Model-Checking with Edge-Valued Decision Diagrams

We describe an algebra of Edge-Valued Decision Diagrams (EVMDDs) to encode arithmetic functions and its implementation in a model checking library along with state-of-the-art algorithms for building the transition relation and the state space of discrete state systems. We provide efficient algorithms for manipulating EVMDDs and give upper bounds of the theoretical time complexity of these algorithms for all basic arithmetic and relational operators. We also demonstrate that the time complexity of the generic recursive algorithm for applying a binary operator on EVMDDs is no worse than that of Multi-Terminal Decision Diagrams. We have implemented a new symbolic model checker with the intention to represent in one formalism the best techniques available at the moment across a spectrum of existing tools: EVMDDs for encoding arithmetic expressions, identity-reduced MDDs for representing the transition relation, and the saturation algorithm for reachability analysis. We compare our new symbolic model checking EVMDD library with the widely used CUDD package and show that, in many cases, our tool is several orders of magnitude faster than CUDD.

Roux, Pierre↗
DOE OSTI2023

Phase transition phenomenology with nonparametric representations of the neutron star equation of state

Astrophysical observations of neutron stars probe the structure of dense nuclear matter and have the potential to reveal phase transitions at high densities. Most recent analyses are based on parametrized models of the equation of state with a finite number of parameters and occasionally include extra parameters intended to capture phase-transition phenomenology. However, such models restrict the types of behavior allowed and may not match the true equation of state. We introduce a complementary approach that extracts phase transitions directly from the equation of state without relying on, and thus being restricted by, an underlying parametrization. We then constrain the presence of phase transitions in neutron stars with astrophysical data. Current pulsar mass, tidal deformability, and mass-radius measurements disfavor only the strongest of possible phase transitions (latent energy per particle ≳ 100 MeV). Weaker phase transitions are consistent with observations. Here we further investigate the prospects for measuring phase transitions with future gravitational-wave observations and find that catalogs of O (100) events will (at best) yield Bayes factors of ~ 10 : 1 in favor of phase transitions even when the true equation of state contains very strong phase transitions. Our results reinforce the idea that neutron star observations will primarily constrain trends in macroscopic properties rather than detailed microscopic behavior. Fine-tuned equation of state models will likely remain unconstrained in the near future.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

No detectable redox exchange between sulfur and iron during rapid cooling of basalts

The valence states of iron and sulfur in mantle-derived melts influence and respond to the composition of the mantle as well as the subsequent evolution of those melts in Earth's crust. Characterizing the valence states of iron and sulfur in silicate melts that have quenched to form glasses is therefore critical to understanding the composition of the mantle and the magmatic processes that take place before and during volcanic eruptions. Glasses quenched from silicate melts offer the opportunity to precisely measure sulfur and iron valence states, but whether the transition from melt to glass affects the valence state of sulfur and iron is uncertain. Here, we use the glassy margins of two pillow basalts, one from a mid-ocean ridge and one from a back-arc basin, as a natural experiment to test the effect of quench rate on sulfur and iron valence states. We report micro-X-ray Absorption Near Edge Structure (XANES) measurements of S 6+ /ΣS (S 6+ /[S 6+ +S 2- ]) and Fe 3+ /ΣFe (Fe 3+ /[Fe 2+ +Fe 3+ ]) along transects from the rapidly quenched rims of the pillows down into the slowly cooled crystal-rich interiors. The range of average quench rates estimated for our selected analysis areas range from 1.2 x 10 5 °C/sec at the pillow margin to 1.1 °C/sec in the interior and span quench rates experienced by natural and experimental glasses. On average, S6+/ΣS = 0.09 ± 0.01 and Fe 3+ /ΣFe = 0.147 ± 0.002 in the mid-ocean ridge sample and S 6+ /ΣS = 0.21 ± 0.01and Fe 3+ /ΣFe = 0.153 ± 0.004 in the back-arc sample, where the quoted uncertainty is the 1σ standard deviation of n= 9-16 analyses. We find that the S 6+ /ΣS and Fe 3+ /ΣFe values along transects in each sample show no systematic changes with depth, and by proxy, no systematic changes with quench rate. In each pillow, all measured S 6+ /ΣS and Fe 3+ /ΣFe ratios are within the absolute uncertainty of each technique. We propose that these observations are consistent with either sluggish reaction kinetics between sulfur and iron, or an insignificant temperature effect on sulfur-iron redox exchange equilibria. These observations demonstrate that sulfur and iron valence states in glasses with varying quench rates can be directly compared, and that changes in sulfur and iron valence during quench are below the limits of detection with XANES.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Laser power density dependence on charge state distribution of Ta ion laser plasma

Laser power density per pulse, which is commonly expressed with the unit of “W/cm2,” is an important parameter to characterize ablation plasma. To match a design charge state of heavy ion beam induced by a laser ion source, a laser power density must be carefully chosen. Above around 108 W/cm2 of laser power density, laser ablation plasma is emitted from the surface of solid material. Then, up to 109 W/cm2, the most abundant charge state is 1+. Because the ionization energy increases with higher charge states, increasing the laser intensity leads to the charge state distribution shifting higher. Increasing the density to increase charge states also results in lower time of flight due to higher velocities. The maximum laser power density is obtained by the smallest available laser spot size on the target material which is determined by the quality of the laser beam. For many accelerator applications, higher charge state beams are preferred. In particular cases, singly charge ion beams are demanded. Therefore, production of intermediate charge state beams has not been investigated well. In this study, we selected Ta4+ as an example demanded beam and tried to clarify how the transition of charge state distribution depends on laser power density. Conclusively, the possible specification of a laser ion source for Ta4+ delivery was elucidated.

Okamura, Masahiro (ORCID:0000000255521706)↗
DOE OSTI2020

Quark structure of the $\chi _{\mathrm{c}}(3P)$ and X(4274) resonances and their strong and radiative decays

We calculate the masses of χc(3P) states with threshold corrections in a coupled-channel model. The model was recently applied to the description of the properties of χc(2P) and χb(3P) multiplets (Ferretti and Santopinto in Phys Lett B 789:550, 2019]. We also compute the open-charm strong decay widths of the χc(3P) states and their radiative transitions. According to our predictions, the χc(3P) states should be dominated by the charmonium core, but they may also show small meson-meson components. The X(4274) is interpreted as a cc¯ χc1(3P) state. More information on the other members of the χc(3P) multiplet, as well as a more rigorous analysis of the X(4274)’s decay modes, are needed to provide further indications on the quark structure of the previous resonance.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1992

Hydroxyl X2Pi pure rotational transitions

We present a list of frequencies, term values, Einstein A values, and assignments for the pure rotational transitions of the X2Pi state of the OH molecule. This list includes transitions from 3 to 2015/cm for Delta-v = 0, v-double-prime = 0-4, and J-double-prime = 0.5-49.5. The A values were computed using recent advances in calculating wave functions for a coupled system and an experimentally derived electric dipole moment function (Nelson et al., 1990) which exhibits curvature.

Goorvitch, D.↗
DOE OSTI2021

Neural Network Sampling of the Free Energy Landscape for Nitrogen Dissociation on Ruthenium

In heterogeneous catalysis, free energy profiles of reactions govern the mechanisms, rates, and equilibria. Energetics are conventionally computed using the harmonic approximation (HA), which requires determination of critical states a priori. Here, we use neural networks to efficiently sample and directly calculate the free energy surface (FES) of a prototypical heterogeneous catalysis reaction—the dissociation of molecular nitrogen on ruthenium—at density-functional-theory-level accuracy. We find that the vibrational entropy of surface atoms, often neglected in HA for transition metal catalysts, contributes significantly to the reaction barrier. The minimum free energy path for dissociation reveals an “on-top” adsorbed molecular state prior to the transition state. While a previously reported flat-lying molecular metastable state can be identified in the potential energy surface, it is absent in the FES at relevant reaction temperatures. Finally, these findings demonstrate the importance of identifying critical points self-consistently on the FES for reactions that involve considerable entropic effects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1982

X-ray observations of the 1980 Cygnus X-1 'high state'

Observations of intensity transitions in the X-ray emission from the black-hole candidate Cygnus X-1 were made by the Hakucho satellite during the summer of 1980 and are reported here. In addition, the results of hard (20-120 keV) X-ray observations of Cyg X-1 are reported. These data were obtained during the 'high' intensity state by balloon-borne mercuric iodide detectors, and are compared with data obtained at similar energies approximately 1 month earlier (A. Sheepmaker et al., in preparation) during the 'low' intensity state.

Ogawara, Y.↗
DOE OSTI2020

Gap states and valley-spin filtering in transition metal dichalcogenide monolayers

The magnetically induced valley-spin filtering in transition metal dichalcogenide monolayers ($\textit{MX}_2$, where $\textit{M}$ = Mo, W and X = S, Se, Te) promises a new paradigm in information processing. However, the detailed understanding of this effect is still limited, regarding its underlying transport processes. As such, herein it is suggested that the filtering mechanism can be greatly elucidated by the concept of metal-induced gap states (MIGS), appearing in the electrode-terminated $\textit{MX}_2$ materials, i.e., the referential filter setup. In particular, the gap states are predicted here to mediate valley- and spin-resolved charge transport near the ideal electrode/$\textit{MX}_2$ interface, and therefore to initiate filtering. It is also argued that the role of MIGS increases when the channel length is diminished, as they begin to govern the overall valley-spin transport in the tunneling regime. In what follows, the presented study yields fundamental scaling trends for the valley-spin selectivity with respect to the intrinsic physics of the filter materials. As a result, it facilitates insight into the analyzed effects and provides design guidelines toward efficient valley-spin filter devices that are based on the discussed materials or other hexagonal monolayers with a broken inversion symmetry.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1992

The 10 kW power electronics for hydrogen arcjets

A combination of emerging mission considerations such as 'launch on schedule', resource limitations, and the development of higher power spacecraft busses has resulted in renewed interest in high power hydrogen arcjet systems with specific impulses greater than 1000 s for Earth-space orbit transfer and maneuver applications. Solar electric propulsion systems with about 10 kW of power appear to offer payload benefits at acceptable trip times. This work outlines the design and development of 10 kW hydrogen arcjet power electronics and results of arcjet integration testing. The power electronics incorporated a full bridge switching topology similar to that employed in state of the art 5 kW power electronics, and the output filter included an output current averaging inductor with an integral pulse generation winding for arcjet ignition. Phase shifted, pulse width modulation with current mode control was used to regulate the current delivered to arcjet, and a low inductance power stage minimized switching transients. Hybrid power Metal Oxide Semiconductor Field Effect Transistors were used to minimize conduction losses. Switching losses were minimized using a fast response, optically isolated, totem-pole gate drive circuit. The input bus voltage for the unit was 150 V, with a maximum output voltage of 225 V. The switching frequency of 20 kHz was a compromise between mass savings and higher efficiency. Power conversion efficiencies in excess of 0.94 were demonstrated, along with steady state load current regulation of 1 percent. The power electronics were successfully integrated with a 10 kW laboratory hydrogen arcjet, and reliable, nondestructive starts and transitions to steady state operation were demonstrated. The estimated specific mass for a flight packaged unit was 2 kg/kW.

Hamley, John A.↗
NASA NTRS2017

The Effects of Vegetative Type, Edges, Fire History, Rainfall and Management in Fire-Maintained Ecosystems

The combined effects of repeated fires, climate, and landscape features (e.g., edges) need greater focus in fire ecology studies, which usually emphasize characteristics of the most recent fire and not fire history. Florida scrub-jays are an imperiled, territorial species that prefer medium (1.2-1.7 m) shrub heights. We measured short, medium, and tall habitat quality states annually within 10 ha grid cells that represented potential territories because frequent fires and vegetative recovery cause annual variation in habitat quality. We used multistate models and model selection to test competing hypotheses about how transition probabilities between states varied annually as functions of environmental covariates. Covariates included vegetative type, edges, precipitation, openings (gaps between shrubs), mechanical cutting, and fire characteristics. Fire characteristics not only included an annual presenceabsence of fire covariate, but also fire history covariates: time since the previous fire, the maximum fire-free interval, and the number of repeated fires. Statistical models with support included many covariates for each transition probability, often including fire history, interactions and nonlinear relationships. Tall territories resulted from 28 years of fire suppression and habitat fragmentation that reduced the spread of fires across landscapes. Despite 35 years of habitat restoration and prescribed fires, half the territories remained tall suggesting a regime shift to a less desirable habitat condition. Measuring territory quality states and environmental covariates each year combined with multistate modeling provided a useful empirical approach to quantify the effects of repeated fire in combinations with environmental variables on transition probabilities that drive management strategies and ecosystem change.

Breininger, David R.↗