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At least 1,135 records · Page 63
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Mean-field entanglement transitions in random tree tensor networks

Entanglement phase transitions in quantum chaotic systems subject to projective measurements and in random tensor networks have emerged as a new class of critical points separating phases with different entanglement scaling. We propose a mean-field theory of such transitions by studying the entanglement properties of random tree tensor networks. As a function of bond dimension, we find a phase transition separating area-law from logarithmic scaling of the entanglement entropy. Using a mapping onto a replica statistical mechanics model defined on a Cayley tree and the cavity method, we analyze the scaling properties of such transitions. Our approach provides a tractable, mean-field-like example of an entanglement transition. Furthermore, we verify our predictions numerically by computing directly the entanglement of random tree tensor network states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Ultrafast, multiphoton-pump, multiphoton-probe spectroscopy

Methods for pump-probe spectroscopy are provided. In an embodiment, such a method comprises directing pump light having a frequency ωpump at a location in a sample to excite a transition between two quantum states of a target entity in the sample, directing probe light at the location to generate a coherent output signal having a frequency ωoutput and a wavevector koutput, and detecting the output signal as the probe light is scanned over a range of frequencies. In the method, either the transition excited by the pump light is a multiphoton transition corresponding to a frequency difference of n*ωpump, wherein n≥2; or the probe light is a set of m coherent light pulses, each coherent light pulse having a frequency ωm and a wavevector km, wherein m≥2; or both. Systems for carrying out the methods are also provided.

Morrow, Darien James↗
DOE OSTI2019

Phase Transitions and Thermodynamic Properties of the Potts Model with Spin States Number q = 4 on a Hexagonal Lattice

Phase transitions and thermodynamic properties of the 2D ferromagnetic Potts model with the number of spin states q = 4 on a hexagonal lattice are investigated by the Mote Carlo method based on the Wang–Landau algorithm. The orders of the phase transitions are investigated using the Binder fourth-order cumulant method and histogram analysis of data. It is established that a first-order transition is observed in the model being investigated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Observational Evidence of Magnetic Reconnection for Brightenings and Transition Region Arcades in IRIS Observations

By using a new method of forced-field extrapolation, we study the emerging flux region AR11850 observed by the Interface Region Imaging Spectrograph and Solar Dynamical Observatory . Our results suggest that the bright points (BPs) in this emerging region exhibit responses in lines formed from the upper photosphere to the transition region, which have relatively similar morphologies. They have an oscillation of several minutes according to the Atmospheric Imaging Assembly data at 1600 and 1700 Å. The ratio between the BP intensities measured in 1600 and 1700 Å filtergrams reveals that these BPs are heated differently. Our analysis of the Helioseismic and Magnetic Imager vector magnetic field and the corresponding topology in AR11850 indicates that the BPs are located at the polarity inversion line and most of them are related to magnetic reconnection or cancelation. The heating of the BPs might be different due to different magnetic topology. We find that the heating due to the magnetic cancelation would be stronger than the case of bald patch reconnection. The plasma density rather than the magnetic field strength could play a dominant role in this process. Based on physical conditions in the lower atmosphere, our forced-field extrapolation shows consistent results between the bright arcades visible in slit-jaw image 1400 Å and the extrapolated field lines that pass through the bald patches. It provides reliable observational evidence for testing the mechanism of magnetic reconnection for the BPs and arcades in the emerging flux region, as proposed in simulation studies.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2004

Compaction of Space Mission Wastes

The current solid waste management system employed on the International Space Station (ISS) consists of compaction, storage, and disposal. Wastes such plastic food packaging and trash are compacted manually and wrapped in duct tape footballs by the astronauts. Much of the waste is simply loaded either into the empty Russian Progress vehicle for destruction on reentry or into Shuttle for return to Earth. This manual method is wasteful of crew time and does not transition well to far term missions. Different wastes onboard spacecraft vary considerably in their characteristics and in the appropriate method of management. In advanced life support systems for far term missions, recovery of resources such as water from the wastes becomes important. However waste such as plastic food packaging, which constitutes a large fraction of solid waste (roughly 21% on ISS, more on long duration missions), contains minimal recoverable resource. The appropriate management of plastic waste is waste stabilization and volume minimization rather than resource recovery. This paper describes work that has begun at Ames Research Center on development of a heat melt compactor that can be used on near term and future missions, that can minimize crew interaction, and that can handle wastes with a significant plastic composition. The heat melt compactor takes advantage of the low melting point of plastics to compact plastic materials using a combination of heat and pressure. The US Navy has demonstrated successful development of a similar unit for shipboard application. Ames is building upon the basic approach demonstrated by the Navy to develop an advanced heat melt type compactor for space mission type wastes.

Fisher, John↗
DOE OSTI2018

Characterization of Electrospray Ionization (ESI) Parameters on In-ESI Hydrogen/Deuterium Exchange of Carbohydrate-Metal Ion Adducts

The conformations of glycans are crucial for their biological functions. In-electrospray ionization (ESI) hydrogen/deuterium exchange-mass spectrometry (HDX-MS) is a promising technique for studying carbohydrate conformations since rapidly exchanging functional groups, e.g., hydroxyls, can be labeled on the timeframe of ESI. However, regular application of in-ESI HDX to characterize carbohydrates requires further analysis of the in-ESI HDX methodology. For instance, in this method, HDX occurs concurrently to the analyte transitioning from solution to gas-phase ions. Therefore, there is a possibility of sampling both gas-phase and solution-phase conformations of the analyte. Herein, we differentiate in-ESI HDX of metal-adducted carbohydrates from gas-phase HDX and illustrate that this method analyzes solvated species. We also systematically examine the effects of ESI parameters, including spray solvent composition, auxiliary gas flow rate, sheath gas flow rate, sample infusion rate, sample concentration, and spray voltage, and discuss their effects on in-ESI HDX. Further, we model the structural changes of a trisaccharide, melezitose, and its intramolecular and intermolecular hydrogen bonding in solvents with different compositions of methanol and water. These molecular dynamic simulations support our experimental results and illustrate how an individual ESI parameter can alter the conformations we sample by in-ESI HDX. Overall, this work illustrates how the fundamental processes of ESI alter the magnitude of HDX for carbohydrates and suggest parameters that should be considered and/or optimized prior to performing experiments with this in-ESI HDX technique.

Carbohydrate Conformation↗
DOE OSTI2013

Energy levels, wavelengths, and transition rates of multipole transitions (E1, E2, M1, M2) in Au{sup 67+} and Au{sup 66+} ions

The fully relativistic configuration interaction method of the FAC code is used to calculate atomic data for multipole transitions in Mg-like Au (Au{sup 67+}) and Al-like Au (Au{sup 66+}) ions. Generated atomic data are important in the modeling of M-shell spectra for heavy Au ions and Au plasma diagnostics. Energy levels, oscillator strengths and transition rates are calculated for electric-dipole (E1), electric quadrupole (E2), magnetic dipole (M1), and magnetic quadrupole (M2) for transitions between excited and ground states 3l−nl{sup ′}, such that n=4,5,6,7. The local central potential is derived using the Dirac–Fock–Slater method. Correlation effects to all orders are considered by the configuration interaction expansion. All relativistic effects are included in the calculations. Calculated energy levels are compared against published values that were calculated using the multi-reference many body perturbation theory, which includes higher order QED effects. Favorable agreement was observed, with less than 0.15% difference.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1990

Numerical computation of transition to turbulence

Current applications of numerical simulations, including studies of mildly nonlinear and strongly nonlinear effects, and incipient turbulence are reviewed, and it is observed that one mildly nonlinear application for which direct simulations need to take a leading part is in establishing confidence in the dominant instability of a flow, while direct simulations are the primary tool when nonlinear effects are stronger than can be handled by existing asymptotic methods. The characteristics of existing algorithms for transition simulations are discussed, along with algorithmic improvements which would extend the range of problems amenable to numerical simulations. Current and future issues and problems are outlined.

Zang, Thomas A.↗
DOE OSTI2016

Resolution of the vibrational energy distribution function using a direct simulation Monte Carlo-master equation approach

The direct simulation Monte Carlo (DSMC) method is the primary numerical technique for analysis of rarefied gas flows. While recent progress in computational chemistry is beginning to provide vibrationally resolved transition and reaction cross sections that can be employed in DSMC calculations, the particle nature of the standard DSMC method makes it difficult to use this information in a statistically significant way. The current study introduces a new technique that makes it possible to resolve all of the vibrational energy levels by using a master equation approach along with temperature-dependent transition rates. The new method is compared to the standard DSMC technique for several heat bath and shock wave conditions and demonstrates the ability to resolve the full vibrational manifold at the expected overall rates of relaxation. The ability of the new master equation approach to the DSMC method for resolving, in particular, the high-energy states addresses a well-known, longstanding deficiency of the standard DSMC method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1981

Viscous-inviscid interaction for transonic wing-body configurations including wake effects

An existing three-dimensional compressible integral boundary-layer method was modified to account for mean dilatation effects, to model transition properly, and to provide better numerical stability near computational boundaries. Results of this method were compared against those from a three-dimensional finite-difference boundary-layer method on a difficult test case. An interaction procedure was developed to couple this integral method with a number of wing-alone and wing-body transonic potential codes to account for viscous effects. A strip wake model, including thickness and curvature effects, was developed and incorporated into this interaction procedure. Results from this procedure were compared against experimental data and results from previous procedures, on test cases where viscous effects were large.

Streett, C. L.↗
NASA NTRS1978

The artificial compression method for computation of shocks and contact discontinuities. III - Self-adjusting hybrid schemes

This paper presents a new computational method for the calculation of discontinuous solutions of hyperbolic systems of conservation laws, which deal effectively with both shock and contact discontinuities. The method consists of two stages: in the first stage a standard finite-difference scheme is hybridized with a nonoscillatory first order accurate method to provide for the monotonic variation of the solution near discontinuities, and in the second stage artificial compression is applied to sharpen transitions at discontinuities. This modification of a standard finite-difference method results in a scheme which preserves the order of truncation error of the original method and yet yields a sharp and oscillation free transition for both shocks and contact discontinuities. The modification can be easily implemented in existing computer codes.

Harten, A.↗
DOE OSTI2017

Concurrent Synthesis of High-Performance Monolayer Transition Metal Disulfides

To date, the chemical vapor deposition (CVD) approach has been widely used for the growth of transition metal dichalcogenides (TMDs). However, the reported CVD methods to synthesize TMDs cannot be used to grow more than one type of TMDs. This work reports a promising CVD technique to concurrently synthesize multiple monolayer transition metal disulfides once. The optoelectrical characterization and high-resolution transmission electron microscopy show the high quality of monolayer crystals, and, more importantly, there is no mixing between different precursors during the growth process, which has been investigated by considering the gas flow dynamics and concentration distribution of precursors in our setup. This strategy indicates the promising future for the batch production of 2D materials and the concurrent synthesis techniques in standard state-of-the-art complementary metal-oxide-semiconductor (CMOS) fabrication technology.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

Building Automation System Replacement and Improvements during Concurrent Integration and Testing for the Spacecraft Systems Development and Integration Facility

The Spacecraft Systems Development and Integration Facility (SSDIF), the premier cleanroom for NASA Goddard Space Flight Center (GSFC), has gone through multiple iterations of changes to its building automation system (BAS). NASA flight projects require more stringent environmental controls for temperature, humidity, air exchange rates, and pressurization. This led to increasingly difficult circumstances with replacing and improving the BAS during Integration and Testing (I&T) operations. The SSDIF was partially transitioned to a new BAS during November and December of 2023. Transition occurred in a live environment, while regular I&T activities resumed for the Roman Space Telescope. This resulted in the development and execution of a comprehensive method of procedure. Strategies such as sequencing equipment transition, and using temporary controls for critical equipment, avoided detriments to cleanroom environment. While the new BAS was being built, data points on the previous system would become obsolete, leading to data gaps and uncertainties. Critical data points were distinguished and trended on the new system, providing key insights on equipment functionality, while the BAS was completed. Control hunting and environmental deviations were persistent cases with the SSDIF. In some instances, proportional-integral-derivative (PID) tuning was implemented on current logic to bring smooth PID loop hunting. In other situations, controls logic was completely altered by changing setpoints or sequences. This provided greater laminar flow, more stable pressurization, and improved temperature and humidity controls. This paper documents the transitionary procedure to a new BAS, the improvements made, and challenges faced when altering a BAS during I&T operations.

Cleanroom↗
DOE OSTI2014

A finite difference Davidson procedure to sidestep full ab initio hessian calculation: Application to characterization of stationary points and transition state searches

The cost of calculating nuclear hessians, either analytically or by finite difference methods, during the course of quantum chemical analyses can be prohibitive for systems containing hundreds of atoms. In many applications, though, only a few eigenvalues and eigenvectors, and not the full hessian, are required. For instance, the lowest one or two eigenvalues of the full hessian are sufficient to characterize a stationary point as a minimum or a transition state (TS), respectively. We describe here a method that can eliminate the need for hessian calculations for both the characterization of stationary points as well as searches for saddle points. A finite differences implementation of the Davidson method that uses only first derivatives of the energy to calculate the lowest eigenvalues and eigenvectors of the hessian is discussed. This method can be implemented in conjunction with geometry optimization methods such as partitioned-rational function optimization (P-RFO) to characterize stationary points on the potential energy surface. With equal ease, it can be combined with interpolation methods that determine TS guess structures, such as the freezing string method, to generate approximate hessian matrices in lieu of full hessians as input to P-RFO for TS optimization. This approach is shown to achieve significant cost savings relative to exact hessian calculation when applied to both stationary point characterization as well as TS optimization. The basic reason is that the present approach scales one power of system size lower since the rate of convergence is approximately independent of the size of the system. Therefore, the finite-difference Davidson method is a viable alternative to full hessian calculation for stationary point characterization and TS search particularly when analytical hessians are not available or require substantial computational effort.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Thickness dependence of the charge-density-wave transition temperature in VSe{sub 2}

A set of three-dimensional charge-density-wave (3D CDW) VSe{sub 2} nano-flakes with different thicknesses were obtained by the scotch tape-based micro-mechanical exfoliation method. Resistivity measurements showed that the 3D CDW transition temperature T{sub p} decreases systematically from 105 K in bulk to 81.8 K in the 11.6 nm thick flake. The Hall resistivity ρ{sub xy} of all the flakes showed a linear dependent behavior against the magnetic field with a residual electron concentration of the order of ∼10{sup 21} cm{sup −3} at 5 K. The electron concentration n increases slightly as the thickness d decreases, possibly due to the CDW gap is reduced with the decrease of the thickness.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Unsupervised Deep Learning Can Identify Physical Parameters

Parametrizing a problem is one of the biggest obstacles toward the application of physical methods to novel systems. In this research, we show that deep learning methods can be used to accelerate this parametrization process. We use an unsupervised learning algorithm, a variational autoencoder, to extract meaningful physical parameters from unlabeled time-series generated from classical physical systems. For example, given time series data of projectile motion and the instruction to represent the data in a small number of unspecified parameters, the model can discover, without further direction, the concepts of velocity and gravity. Using this method, one can uncover information about the physics of a system, even when the relevant physical parameters are unknown to the experimenter. This has obvious applications to novel systems in which parameters are not known a priori. Moreover, errors in the reconstruction of the parameters can be used to reveal meaningful info rmation about state transitions, which can be conceptualized as a generalization of similar unsupervised learning methods used to detect phase transitions in the thermodynamics of particle systems to systems that evolve in the time domain. While our proof-of-concept applications are modest, this method shows potential for making progress in a wide array of problems both in physics and outside of the field.

Veillette, John↗
DOE OSTI2014

Initial Clinical Experience Performing Patient Treatment Verification With an Electronic Portal Imaging Device Transit Dosimeter

Purpose: To prospectively evaluate a 2-dimensional transit dosimetry algorithm's performance on a patient population and to analyze the issues that would arise in a widespread clinical adoption of transit electronic portal imaging device (EPID) dosimetry. Methods and Materials: Eleven patients were enrolled on the protocol; 9 completed and were analyzed. Pretreatment intensity modulated radiation therapy (IMRT) patient-specific quality assurance was performed using a stringent local 3%, 3-mm γ criterion to verify that the planned fluence had been appropriately transferred to and delivered by the linear accelerator. Transit dosimetric EPID images were then acquired during treatment and compared offline with predicted transit images using a global 5%, 3-mm γ criterion. Results: There were 288 transit images analyzed. The overall γ pass rate was 89.1% ± 9.8% (average ± 1 SD). For the subset of images for which the linear accelerator couch did not interfere with the measurement, the γ pass rate was 95.7% ± 2.4%. A case study is presented in which the transit dosimetry algorithm was able to identify that a lung patient's bilateral pleural effusion had resolved in the time between the planning CT scan and the treatment. Conclusions: The EPID transit dosimetry algorithm under consideration, previously described and verified in a phantom study, is feasible for use in treatment delivery verification for real patients. Two-dimensional EPID transit dosimetry can play an important role in indicating when a treatment delivery is inconsistent with the original plan.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2023

Predicting magnetic properties of single-molecule magnets from self-interaction-free density-functional theory (Final Report)

In this project we investigated electronic structure of an intermediate-sized copper-based molecule and magnetic and hyperfine properties of several small non-magnetic and magnetic molecules including transition-metal elements by applying self-interaction corrections to density functional theory (DFT). In a sufficient number of cases, DFT-calculated electronic structure and magnetic properties of single-molecule magnets qualitatively differ from corresponding experimental data. This is partly due to self-interacting electrons within the DFT formalism. Recently, an efficient method to correct the self-interactions was proposed, i.e., Fermi-Lowdin prbital (FLO) based self-interaction corrected (SIC) methodology, within DFT. Henceforth, this method is referred to as FLO-SIC method which exists in FLOSIC code. We used this FLO-SIC method for our studies of electronic structure and magnetic and hyperfine properties of small magnetic molecules and non-magnetic molecules. Our study will provide insight into predictions of magnetic properties of single-molecule magnets where self-interaction corrections play a critical role. There are two components of this project. In the first work, we studied the electronic structure of a planar mononuclear Cu-based molecule in two oxidation states, using DFT with the FLO-SIC method. We chose this system because it is small enough and it includes a transition metal element. We found that the standard FLO-SIC method takes too much compute time even for the small transition-metal molecule and so we slightly modified the method in order to expedite the process. In the dianionic state, we found that the FLO-SIC spin density agrees quantitatively with accurate quantum chemistry methods, while DFT spin density without self-interaction corrections are severely deviated from the quantum chemistry methods. We also showed that the energy gap between the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) of the dianionic state is larger than that of the monoanionic state. This result is consistent with experimental data. In the second work, we investigated how the interaction between the electron spin and nuclear spin is affected by electron self-interactions within small non-magnetic and magnetic molecules. Such an interaction is called hyperfine interaction. For molecules without significant orbital angular momentum, the hyperfine interaction consists of Fermi contact and dipolar interaction terms. Since the Fermi contact term depends on electron spin density at the nuclear site, it would be highly affected by self-interaction corrections. Therefore, we calculated the hyperfine interaction for the small molecules using DFT with the slightly modified expedited FLO-SIC method which was obtained in the first work, and compared the results to experimental data and DFT calculations without self-interaction corrections. We found significant improvement of the Fermi contact term computed using the FLO-SIC method for small magnetic molecules. Overall, the first and second work provided positive outlook of application of the FLO-SIC method to magnetic molecules and systems including transition-metal elements.

36 MATERIALS SCIENCE↗