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At least 649 records · Page 36

All sources NASA NTRS DOE OSTI

DOE OSTI2021

Clogging, dynamics, and reentrant fluid for active matter on periodic substrates

Here, we examine the collective states of run-and-tumble active matter disks driven over a periodic obstacle array. When the drive is applied along a symmetry direction of the array, we find a clog-free uniform liquid state for low activity, while at higher activity, the density becomes increasingly heterogeneous and an active clogged state emerges in which the mobility is strongly reduced. For driving along nonsymmetry or incommensurate directions, there are two different clogging behaviors consisting of a drive-dependent clogged state in the low activity thermal limit and a drive-independent clogged state at high activity. These regimes are separated by a uniform flowing liquid at intermediate activity. There is a critical activity level above which the thermal clogged state does not occur, as well as an optimal activity level that maximizes the disk mobility. Thermal clogged states are dependent on the driving direction while active clogged states are not. In the low activity regime, diluting the obstacles produces a monotonic increase in the mobility; however, for large activities, the mobility is more robust against obstacle dilution. We also examine the velocity-force curves for driving along nonsymmetry directions and find that they are linear when the activity is low or intermediate but become nonlinear at high activity and show behavior similar to that found for the plastic depinning of solids. At higher drives, the active clustering is lost. For low activity, we also find a reentrant fluid phase, where the system transitions from a high mobility fluid at low drives to a clogged state at higher drives and then back into another fluid phase at very high drives. We map the regions in which the thermally clogged, partially clogged, active uniform fluid, clustered fluid, active clogged, and directionally locked states occur as a function of disk density, drift force, and activity.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Estimating Eigenenergies from Quantum Dynamics: A Unified Noise-Resilient Measurement-Driven Approach

Ground state energy estimation in physical, chemical, and materials sciences is one of the most promising applications of quantum computing. In this work, we introduce a new hybrid approach that finds the eigenenergies by collecting real-time measurements and post-processing them using the machinery of dynamic mode decomposition (DMD). From the perspective of quantum dynamics, we establish that our approach can be formally understood as a stable variational method on the function space of observables available from a quantum many-body system. We also provide strong theoretical and numerical evidence that our method converges rapidly even in the presence of a large degree of perturbative noise, and show that the method bears an isomorphism to robust matrix factorization methods developed independently across various scientific communities. Our numerical benchmarks on spin and molecular systems demonstrate an accelerated convergence and a favorable resource reduction over state-of-the-art algorithms. The DMD-centric strategy can systematically mitigate noise and stands out as a leading hybrid quantum-classical eigensolver.

Shen, Yizhi↗

DOE OSTI2023

A MHz X-ray diffraction set-up for dynamic compression experiments in the diamond anvil cell

An experimental platform for dynamic diamond anvil cell (dDAC) research has been developed at the High Energy Density (HED) Instrument at the European X-ray Free Electron Laser (European XFEL). Advantage was taken of the high repetition rate of the European XFEL (up to 4.5 MHz) to collect pulse-resolved MHz X-ray diffraction data from samples as they are dynamically compressed at intermediate strain rates (≤10 3 s −1 ), where up to 352 diffraction images can be collected from a single pulse train. The set-up employs piezo-driven dDACs capable of compressing samples in ≥340 µs, compatible with the maximum length of the pulse train (550 µs). Results from rapid compression experiments on a wide range of sample systems with different X-ray scattering powers are presented. A maximum compression rate of 87 TPa s −1 was observed during the fast compression of Au, while a strain rate of ∼1100 s −1 was achieved during the rapid compression of N 2 at 23 TPa s −1 .

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Coordinate versus momentum cuts and effects of collective flow on critical fluctuations

We analyze particle number fluctuations in the crossover region near the critical endpoint of a first-order phase transition by utilizing molecular dynamics simulations of the classical Lennard-Jones fluid. We extend our previous study [V. A. Kuznietsov , ] by incorporating longitudinal collective flow. The scaled variance of particle number distribution inside different coordinate and momentum space acceptances is computed through ensemble averaging and found to agree with earlier results obtained using time averaging, validating the ergodic hypothesis for fluctuation observables. Presence of a sizable collective flow is found to be essential for observing large fluctuations from the critical point in momentum space acceptances. We discuss our findings in the context of heavy-ion collisions. Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS2013

Current Flow and Pair Creation at Low Altitude in Rotation-Powered Pulsars' Force-Free Magnetospheres: Space Charge Limited Flow

We report the results of an investigation of particle acceleration and electron-positron plasma generation at low altitude in the polar magnetic flux tubes of rotation-powered pulsars, when the stellar surface is free to emit whatever charges and currents are demanded by the force-free magnetosphere. We apply a new 1D hybrid plasma simulation code to the dynamical problem, using Particle-in-Cell methods for the dynamics of the charged particles, including a determination of the collective electrostatic fluctuations in the plasma, combined with a Monte Carlo treatment of the high-energy gamma-rays that mediate the formation of the electron-positron pairs.We assume the electric current flowing through the pair creation zone is fixed by the much higher inductance magnetosphere, and adopt the results of force-free magnetosphere models to provide the currents which must be carried by the accelerator. The models are spatially one dimensional, and designed to explore the physics, although of practical relevance to young, high-voltage pulsars. We observe novel behaviour (a) When the current density j is less than the Goldreich-Julian value (0 < j/j(sub GJ) < 1), space charge limited acceleration of the current carrying beam is mild, with the full Goldreich-Julian charge density comprising the charge densities of the beam and a cloud of electrically trapped particles with the same sign of charge as the beam. The voltage drops are of the order of mc(sup 2)/e, and pair creation is absent. (b) When the current density exceeds the Goldreich-Julian value (j/j(sub GJ) > 1), the system develops high voltage drops (TV or greater), causing emission of curvature gamma-rays and intense bursts of pair creation. The bursts exhibit limit cycle behaviour, with characteristic time-scales somewhat longer than the relativistic fly-by time over distances comparable to the polar cap diameter (microseconds). (c) In return current regions, where j/j(sub GJ) < 0, the system develops similar bursts of pair creation. These discharges are similar to those encountered in previous calculations by Timokhin of pair creation when the surface has a high work function and cannot freely emit charge. In cases (b) and (c), the intermittently generated pairs allow the system to simultaneously carry the magnetospherically prescribed currents and adjust the charge density and average electric field to force-free conditions. We also elucidate the conditions for pair creating beam flow to be steady (stationary with small fluctuations in the rotating frame), finding that such steady flows can occupy only a small fraction of the current density parameter space exhibited by the force-free magnetospheric model. The generic polar flow dynamics and pair creation are strongly time dependent. The model has an essential difference from almost all previous quantitative studies, in that we sought the accelerating voltage (with pair creation, when the voltage drops are sufficiently large; without, when they are small) as a function of the applied current.

Timokhin, A. N.↗

DOE OSTI2026

Domain-wall-mediated polarization switching in ferroelectric AlScN: Strain relief and field-dependent dynamics

While scandium-doped aluminum nitride (AlScN) exhibits robust ferroelectricity and excellent thermal stability, its utility is limited by an exceptionally high coercive field (𝐸 𝑐 ) for polarization switching. Unraveling the atomistic switching dynamics is therefore critical for tailoring 𝐸 𝑐 . Here, in this study, we combine density functional theory and machine-learning molecular dynamics to elucidate the polarization switching mechanisms in AlScN over various Sc concentrations and applied electric fields. We find that excessive lattice strain strictly prohibits collective polarization switching, but the preexisting domain walls relieve strain and lead to a distinct switching dynamics—dictating a field-dependent switching mechanism. At low electric fields, switching occurs via gradual domain-wall propagation consistent with the Kolmogorov-Avrami-Ishibashi model. In contrast, high fields stimulate additional nucleation, driving a rapid, homogeneous reversal process described by the simultaneous nonlinear nucleation and growth model. These findings highlight the critical role of domain-wall dynamics and suggest domain engineering as a viable strategy to tailor coercive fields in AlScN and related ferroelectrics.

36 MATERIALS SCIENCE↗

DOE OSTI2020

An automated platform for in situ serial crystallography at room temperature

Direct observation of functional motions in protein structures is highly desirable for understanding how these nanomachineries of life operate at the molecular level. Because cryogenic temperatures are non-physiological and may prohibit or even alter protein structural dynamics, it is necessary to develop robust X-ray diffraction methods that enable routine data collection at room temperature. We recently reported a crystal-on-crystal device to facilitate in situ diffraction of protein crystals at room temperature devoid of any sample manipulation. Here an automated serial crystallography platform based on this crystal-on-crystal technology is presented. A hardware and software prototype has been implemented, and protocols have been established that allow users to image, recognize and rank hundreds to thousands of protein crystals grown on a chip in optical scanning mode prior to serial introduction of these crystals to an X-ray beam in a programmable and high-throughput manner. This platform has been tested extensively using fragile protein crystals. We demonstrate that with affordable sample consumption, this in situ serial crystallography technology could give rise to room-temperature protein structures of higher resolution and superior map quality for those protein crystals that encounter difficulties during freezing. This serial data collection platform is compatible with both monochromatic oscillation and Laue methods for X-ray diffraction and presents a widely applicable approach for static and dynamic crystallographic studies at room temperature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Particle-hole asymmetry in the dynamical spin and charge responses of corner-shared 1D cuprates

Although many experiments imply that oxygen orbitals play an essential role in the high-temperature superconducting cuprates, their precise role in collective spin and charge excitations and superconductivity is not yet fully understood. Here, we study the doping-dependent dynamical spin and charge structure factors of single and multi-orbital (pd) models for doped one-dimensional corner-shared spin-chain cuprates using several numerically exact methods. In doing so, we determine the orbital composition of the collective spin and charge excitations of cuprates, with important implications for our understanding of these materials. For example, we observe a particle-hole asymmetry in the orbital-resolved charge excitations, which is directly relevant to resonant inelastic x-ray scattering experiments and not captured by the single-band Hubbard model. Our results imply that one must explicitly include the oxygen degrees of freedom in order to fully understand some experimental observations on cuprate materials.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS2006

Improving the Near-Earth Micrometeoroid and Orbital Debris Environment Definition with LADC

The Large Area Debris Collector (LADC) is a 10 m(sup 2) aerogel and acoustic sensor system designed to characterize and collect submillimeter micrometeoroids and orbital debris on the International Space Station (ISS). The project is led by the U.S. Naval Research Laboratory (NRL) with major collaboration by the NASA Orbital Debris Program Office at Johnson Space Center. The U.S. Department of Defense Space Test Program (STP) is responsible for the integration, deployment, and retrieval of the system. The deployment is scheduled for August 2007 with an orbital collection period of one to two years. The combined area time product of LADC will provide a much needed orbital debris population update in the size regime that is important to the safety community - 100 mm and larger. Another key element for LADC is the source identification of the collected samples. Impact features such as track length and track volume can be used to estimate the impact speed and direction of any selected residual embedded in aerogel. Acoustic sensors can provide impact timing and impact location information. The combined dynamical signatures make it possible to reconstruct the orbits of some of the collected samples and lead to their source identification. Compositional analysis on the residuals can also separate debris from meteoroids and provide additional population breakdown for orbital debris (e.g., Al, paint, steel, Al2O3). To maximize the science return and minimize potential contamination from other ISS modules, a careful selection of the location and orientation of LADC on the ISS is needed. Key issues and engineering constraints encountered during mission preparation, and the expected science return based on the mission configuration, are summarized in this paper.

Liou, J.-C.↗

DOE OSTI2026

A statistical approach to analyzing domain dynamics in ferroelectric crystals using X-ray photon correlation spectroscopy

Ferroelectric materials exhibit strong electromechanical coupling, largely influenced by their domain structures. Numerous microstructural studies indicate that smaller domains with higher domain wall density generally enhance domain wall motion, although some inconsistencies have been reported. In this work, we use X-ray photon correlation spectroscopy (XPCS) to probe dynamic response in Pb(Mg 1/3 Nb 2/3 )O 3 -29PbTiO 3 (PMN-29PT) single crystals under applied electric fields. We introduce a two-field correlation approach, adapted from conventional two-time correlation to quantify dynamics. Statistical analysis reveals that both [001]-oriented direct current (DC) and alternating current (AC) poled samples show Poisson-like behavior within specific electric field regions. The DC-poled samples exhibit more frequent domain wall jump events but with smaller amount of decorrelation per jump event, whereas the AC-poled samples show fewer jump events with larger decorrelation per jump event. This observation aligns with the prevalence of 109° domain walls in the AC-poled samples, which contribute to more domain wall motion. These findings provide experimental evidence of collective domain wall motion and establish a direct connection between mesoscale dynamics and electromechanical response.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Characterization of a platform for the gas transport, collection, and identification of fission products in the high-intensity laser environment

Recent progress in the production of laser accelerated high flux proton beams opens new possibilities for the study of fission in unique environments. To this end, we are currently pursuing the development of a platform for the swift gas transport, collection, and identification of fission products. Fission is induced in targets fixed inside a sealed chamber through which a carrier gas flows, transporting fission products to a carbon filter for collection and online spectroscopy. This has been recently demonstrated using target normal sheath accelerated protons at the PHELIX laser facility. There were large discrepancies between measured rates and those expected based on established fission yields and measured beam parameters. These discrepancies prompted a large number of tests at the Idaho Accelerator Center (IAC), where fission in uranium is induced by bremsstrahlung photons generated by 21 MeV electrons from a linear electron accelerator. Here, the results are compared to a series of models that account for the slowing of energetic fission fragments in the carrier gas and the fluid dynamics of the gas flow that transports fission products to the collection filter. Characterization of the apparatus reveals a few mechanisms that together account for a portion of the previously observed discrepancies at the PHELIX laser facility. However, additional research is necessary before high-accuracy experiments can be performed with the apparatus. Work performed under the auspices of the U.S. Department of Energy by LLNL under contract DE-AC52-07NA27344.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

A Molecular View of Methane Activation on Ni(111) through Enhanced Sampling and Machine Learning

A combination of machine learned interatomic potentials (MLIPs) and enhanced sampling simulations is used to investigate the activation of methane on a Ni(111) surface. The work entails the development and iterative refinement of MLIPs, initially trained on a dataset constructed via ab initio molecular dynamics (AIMD) simulations, supplemented by adaptive biasing forces, to enrich the sampling of catalytically relevant configurations. Our results reveal that by incorporating collective variables that capture the behavior of the reactant molecule, as well as additional frames that describe the dynamic response of the catalytic surface, it is possible to enhance considerably the accuracy of predicted energies and forces. By employing enhanced sampling schemes in the refinement of the MLIP, we systematically explore the potential energy surface, leading to a refined MLIP capable of predicting DFT-level energies and forces and replicating key geometric characteristics of the catalytic system. The resulting free energy landscapes at several temperatures provide a detailed view of the thermodynamics and dynamics of methane activation. Specifically, as methane approaches and dissociates on the catalytic surface, the process involves the dynamic interplay of CH 4 and the Ni catalyst that includes both enthalpic and entropic contributions. The progression towards the transition state involves an CH 4 moiety that is increasingly restrained in its ability to rotate or translate, while the stage following the transition state is characterized by a notable rise of the Ni atom that interacts with the cleaved C–H bond. Furthermore, this leads to an increase in the mobility of the adsorbed species, a feature that becomes more pronounced at higher temperatures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Bayesian-based response expansion and uncertainty quantification using sparse measurement sets

Systems subjected to dynamic loads often require monitoring of their vibrational response, but limitations on the total number and placement of the measurement sensors can hinder the data-collection process. Here, we present an indirect approach to estimate a system’s full-field dynamic response, including all uninstrumented locations, using response measurements from sensors sparsely located on the system. This approach relies on Bayesian inference that utilizes a system model to estimate the full-field response and quantify the uncertainty in these estimates. By casting the estimation problem in the frequency domain, this approach utilizes the modal frequency response functions as a natural, frequency-dependent weighting scheme for the system mode shapes to perform the expansion. This frequency-dependent weighting scheme enables an accurate expansion, even with highly correlated mode shapes that may arise from spatial aliasing due to the limited number of sensors, provided these correlated modes do not have natural frequencies that are closely spaced. Furthermore, the inherent regularization mechanism that arises in this Bayesian-based procedure enables the utilization of the full set of system mode shapes for the expansion, rather than any reduced subset. This approach can produce estimates when considering a single realization of the measured responses, and with some modification, it can also produce estimates for power spectral density matrices measured from many realizations of the responses from statistically stationary random processes. A simply supported beam provides an initial numerical validation, and a cylindrical test article excited by acoustic loads in a reverberation chamber provides experimental validation.

42 ENGINEERING↗

DOE OSTI2025

Dynamics of hot QCD matter 2024 — Bulk properties

The second Hot QCD Matter 2024 conference at IIT Mandi focused on various ongoing topics in high-energy heavy-ion collisions, encompassing theoretical and experimental perspectives. This proceedings volume includes 19 contributions that collectively explore diverse aspects of the bulk properties of hot QCD matter. The topics encompass the dynamics of electromagnetic fields, transport properties, hadronic matter, spin hydrodynamics, and the role of conserved charges in high-energy environments. These studies significantly enhance our understanding of the complex dynamics of hot QCD matter, the quark–gluon plasma (QGP) formed in high-energy nuclear collisions. Advances in theoretical frameworks, including hydrodynamics, spin dynamics and fluctuation studies, aim to improve theoretical calculations and refine our knowledge of the thermodynamic properties of strongly interacting matter. Experimental efforts, such as those conducted by the ALICE and STAR collaborations, play a vital role in validating these theoretical predictions and deepening our insight into the QCD phase diagram, collectivity in small systems, and the early-stage behavior of strongly interacting matter. In conclusion, combining theoretical models with experimental observations offers a comprehensive understanding of the extreme conditions encountered in relativistic heavy-ion and proton-proton collisions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS2007

General Mission Analysis Tool (GMAT) Architectural Specification. Draft

Early in 2002, Goddard Space Flight Center (GSFC) began to identify requirements for the flight dynamics software needed to fly upcoming missions that use formations of spacecraft to collect data. These requirements ranged from low level modeling features to large scale interoperability requirements. In 2003 we began work on a system designed to meet these requirement; this system is GMAT. The General Mission Analysis Tool (GMAT) is a general purpose flight dynamics modeling tool built on open source principles. The GMAT code is written in C++, and uses modern C++ constructs extensively. GMAT can be run through either a fully functional Graphical User Interface (GUI) or as a command line program with minimal user feedback. The system is built and runs on Microsoft Windows, Linux, and Macintosh OS X platforms. The GMAT GUI is written using wxWidgets, a cross platform library of components that streamlines the development and extension of the user interface Flight dynamics modeling is performed in GMAT by building components that represent the players in the analysis problem that is being modeled. These components interact through the sequential execution of instructions, embodied in the GMAT Mission Sequence. A typical Mission Sequence will model the trajectories of a set of spacecraft evolving over time, calculating relevant parameters during this propagation, and maneuvering individual spacecraft to maintain a set of mission constraints as established by the mission analyst. All of the elements used in GMAT for mission analysis can be viewed in the GMAT GUI or through a custom scripting language. Analysis problems modeled in GMAT are saved as script files, and these files can be read into GMAT. When a script is read into the GMAT GUI, the corresponding user interface elements are constructed in the GMAT GUI. The GMAT system was developed from the ground up to run in a platform agnostic environment. The source code compiles on numerous different platforms, and is regularly exercised running on Windows, Linux and Macintosh computers by the development and analysis teams working on the project. The system can be run using either a graphical user interface, written using the open source wxWidgets framework, or from a text console. The GMAT source code was written using open source tools. GSFC has released the code using the NASA open source license.

Hughes, Steven P.↗

NASA NTRS1993

Reduction of structural loads using maneuver load control on the Advanced Fighter Technology Integration (AFTI)/F-111 mission adaptive wing

A transonic fighter-bomber aircraft, having a swept supercritical wing with smooth variable-camber flaps was fitted with a maneuver load control (MLC) system that implements a technique to reduce the inboard bending moments in the wing by shifting the spanwise load distribution inboard as load factor increases. The technique modifies the spanwise camber distribution by automatically commanding flap position as a function of flap position, true airspeed, Mach number, dynamic pressure, normal acceleration, and wing sweep position. Flight test structural loads data were obtained for loads in both the wing box and the wing root. Data from uniformly deflected flaps were compared with data from flaps in the MLC configuration where the outboard segment of three flap segments was deflected downward less than the two inboard segments. The changes in the shear loads in the forward wing spar and at the roots of the stabilators also are presented. The camber control system automatically reconfigures the flaps through varied flight conditions. Configurations having both moderate and full trailing-edge flap deflection were tested. Flight test data were collected at Mach numbers of 0.6, 0.7, 0.8, and 0.9 and dynamic pressures of 300, 450, 600, and 800 lb/sq ft. The Reynolds numbers for these flight conditions ranged from 26 x 10(exp 6) to 54 x 10(exp 6) at the mean aerodynamic chord. Load factor increases of up to 1.0 g achieved with no increase in wing root bending moment with the MLC flap configuration.

Thornton, Stephen V.↗

DOE OSTI2022

Improvement of the AC orbit bump method of local kick factor measurement using reference bunches

Here we have improved the AC orbit bump technique of local kick factor measurement. This technique, developed at NSLS-II a few years ago, is based on local sine-wave excitation of the electron beam by four fast correctors adjacent to the impedance location. By implementing reference bunches and the time gate function of beam position monitors, we are now able to measure the AC orbits of bunches with different intensities simultaneously. This improvement allows us to obtain the impedance-driven orbit distortion in a single measurement, significantly improving the measurement accuracy and reducing the measurement time.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Multiplexed characterization of rationally designed promoter architectures deconstructs combinatorial logic for IPTG-inducible systems

Abstract A crucial step towards engineering biological systems is the ability to precisely tune the genetic response to environmental stimuli. In the case of Escherichia coli inducible promoters, our incomplete understanding of the relationship between sequence composition and gene expression hinders our ability to predictably control transcriptional responses. Here, we profile the expression dynamics of 8269 rationally designed, IPTG-inducible promoters that collectively explore the individual and combinatorial effects of RNA polymerase and LacI repressor binding site strengths. We then fit a statistical mechanics model to measured expression that accurately models gene expression and reveals properties of theoretically optimal inducible promoters. Furthermore, we characterize three alternative promoter architectures and show that repositioning binding sites within promoters influences the types of combinatorial effects observed between promoter elements. In total, this approach enables us to deconstruct relationships between inducible promoter elements and discover practical insights for engineering inducible promoters with desirable characteristics.

59 BASIC BIOLOGICAL SCIENCES↗