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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Mechanical Resonant Sensing of Spin Texture Dynamics in a 2D Antiferromagnet

Abstract The coupling between the spin degrees of freedom and macroscopic mechanical motions, including striction, shearing, and rotation, has attracted wide interest with applications in actuation, transduction, and information processing. Experiments so far have established the mechanical responses to the long‐range ordered or isolated single spin states. However, it remains elusive whether mechanical motions can couple to a different type of magnetic structure, the non‐collinear spin textures, which exhibit nanoscale spatial variations of spin (domain walls, skyrmions,etc.) and are promising candidates to realize high‐speed computing devices. Here, collective spin texture dynamics is detected with nanoelectromechanical resonators fabricated from 2D antiferromagnetic (AFM) MnPS 3 with 10 −9 strain sensitivity. By examining radio frequency mechanical oscillations under magnetic fields, new magnetic transitions are identified with sharp dips in resonant frequency. They are attributed to collective AFM domain wall motions as supported by the analytical modeling of magnetostriction and large‐scale spin‐dynamics simulations. Additionally, an abnormally large modulation in the mechanical nonlinearity at the transition field infers a fluid‐like response due to ultrafast domain motion. The work establishes a strong coupling between spin texture and mechanical dynamics, laying the foundation for electromechanical manipulation of spin texture and developing quantum hybrid devices.

Chemistry↗
DOE OSTI2023

PotLib 2023: New version of a potential energy surface library for chemical systems

POTLIB is a library of global and semiglobal potential energy surface subprograms. The library currently features 410 entries, including both single-state entries and multi-state entries. When one calls the routine of a single-state entry, it returns the ground-electronic-state adiabatic potential energy surface at the input geometry. In addition, some entries also return the gradient of the surface. Further, when one calls a multi-state entry, it returns a diabatic potential energy matrix (DPEM). If the entry also has the gradient of the DPEM, one can compute adiabatic surfaces, their gradients, and the nonadiabatic coupling vectors (NACs) from the DPEM and its gradient by diagonalization. Some but not all the routines conform to one of a set of standard interfaces. The goal is to facilitate chemical dynamics research by collecting and disseminating a comprehensive collection of state-of-the-art potential energy routines (developed by a wide, international group of researchers) with systematic and well-defined interfaces for use with chemical dynamics programs. Systems in the library include CHArO 2 , CHN 2 O + , CH 2 O, CH 2 O 2 , CH 3 N 2 , CH 3 O, CH 4 , CH 4 Br, CH 4 Cl, CH 4 F, CH 4 O, CH 4 OCl, CH 4 OF, CH 4 OH, CH 5 , CH$^{+}_{5}$, CH 5 N, CH 5 O 2 , CH 8 O 2 , C 2 H 2 N 2 O, C 2 H 2 O, C 2 H 4 N, C 2 H 4 O 4 , C 2 H 6 Cl, C 2 H 6 F, C 2 H 6 H, C 2 H 6 O, C 2 H 6 OH, C 2 H 7 , C 2 O 2 , C 3 H 4 O 2 , C 3 H 7 NO, C 6 H 6 O, C 6 H 6 S, C 7 H8S, HBrCl, HCl 2 , HF 2 , HI 2 , HLiF, HNaF, HO 2 , HO 3 , HOBr, HSiO, H 2 Br, H 2 ClO, H 2 F, H 2 F 2 , H 2 FO, H 2 Na, H 2 O, H 2 O 2 , H 2 OBr, H 3 , H 3 Cl, H 3 ClN, H 3 ClO, H 3 N, H 3 O, H 3 O 2 , H$^{+}_{3}$, H 3 S, H 4 ClSi, H 4 N, H 4 NO, H 4 O 2 , H 5 GeO, H 5 Si, H$^{+}_{7}$, Al m H n , Al n , Ar N O, K 2 Rb 2 , NO 2 , N 2 O, N 2 O 2 , N 3 , N 4 , O 3 , and O 4 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Hyporheic‐Zone Processes and Stream Oxygen Dynamics: Insights From a Multiscale Reactive Transport Model

Aquatic ecosystem metabolism encapsulates the daily fixation (gross primary production, GPP d ) and mineralization (ecosystem respiration, ER d ) of organic carbon. In fluvial systems, these are commonly estimated by inverse solutions to field observations using a model that describes oxygen concentrations varying in the water column in response to metabolic fluxes and air‐water gas exchange controlled by a rate coefficient (K 600 ). The most common conceptual model is the single‐station metabolism (SSM) model. The simplicity and flexibility of this conceptualization make it attractive; however, it implicitly assumes that all the processes that consume oxygen in fluvial systems can be lumped into a bulk estimate of respiration with poorly understood consequences for estimates of GPP d , ER d , and K 600 . Here, we focus on the implications of using SSM conceptualization when estimating metabolic fluxes from oxygen dynamics in channels where hyporheic exchange occurs. We use a new multiscale numerical model for reactive transport in streams that represents hyporheic exchange and streambed heterotrophic respiration. Nondimensionalization of this model reveals dimensionless groups that collectively control oxygen dynamics. Numerical experiments offer a mechanistic understanding of the impacts of hyporheic exchange on diel oxygen dynamics revealing that potential biases arise from neglecting mass transfer limitations. Specifically, we found that hyporheic exchange significantly affects diel oxygen dynamics, even for nonreactive streambed sediments. Moreover, while the SSM performs well in many situations, we find conditions where significant bias is produced by hyporheic exchange, even when oxygen data are well‐fitted. These situations pose a major challenge in the interpretation of metabolism assessment estimates.

Gomez‐Velez, Jesus D. [Oak Ridge National Laborato↗
DOE OSTI2021

Transmission of waves through a pinned elastic medium

We investigate the scattering of elastic waves off a disordered region described by a one-dimensional random-phase sine-Gordon model. The collective pinning results in an effective static disorder potential with universal and non-Gaussian correlations, acting on propagating waves. We find signatures of the correlations in the wave transmission in a wide frequency range, which covers both the weak and strong localization regimes. Our theory elucidates the dynamics of collectively-pinned phases occurring in any natural or synthetic elastic medium. The latter one is exemplified by a one-dimensional array of Josephson junctions, for which we specify our results. Here, the obtained results provide benchmarks for the array-enabled quantum simulations addressing the dynamics in broader and yet-unexplored domains of individual pinning and quantum Bose glass.

1-dimensional systems↗
DOE OSTI2026

Characterizing Defect Dynamics in Silicon Carbide Using Symmetry-Adapted Collective Variables and Machine Learning Interatomic Potentials

Silicon carbide (SiC) divacancies are attractive candidates for spin-defect qubits possessing long coherence times and optical addressability. The high activation barriers associated with SiC defect formation and motion pose challenges for their study by first-principles molecular dynamics. In this work, we develop and deploy machine learning interatomic potentials (MLIPs) to accelerate defect dynamics simulations while retaining ab initio accuracy. We employ an active learning strategy comprising symmetry-adapted collective variable discovery and enhanced sampling to compile configurationally diverse training data, calculation of energies and forces using density functional theory (DFT), and training of an E(3)-equivariant MLIP based on the Allegro model. Here, the trained MLIP reproduces DFT-level accuracy in defect transition activation free energy barriers, enables the efficient and stable simulation of multidefect 216-atom supercells, and permits an analysis of the temperature dependence of defect thermodynamic stability and formation/annihilation kinetics to propose an optimal annealing temperature to maximally stabilize VV divacancies.

Computer simulations↗
DOE OSTI2022

Establishing temperature from radiance of dynamically compressed metals

Precise temperature determination is a significant challenge in extreme environments of dynamic compression studies. How can radiance measurements taken in high-pressure shock experiments constrain temperature in a meaningful and physically consistent way? Experiments maintaining sample compression against a transparent window can be tailored to present a uniform measurement area with uncertain spectral emissivity. We compare several methods to analyze radiance collected at multiple wavelengths, applying statistical methods and physical principles to improve temperature inference. With proper radiance collection and analysis, dynamic temperature uncertainties become comparable to thermomechanical ambiguities of the emitting surface.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Ab initio generalized Langevin equation

We introduce a machine learning–based approach called ab initio generalized Langevin equation (AIGLE) to model the dynamics of slow collective variables (CVs) in materials and molecules. In this scheme, the parameters are learned from atomistic simulations based on ab initio quantum mechanical models. Force field, memory kernel, and noise generator are constructed in the context of the Mori–Zwanzig formalism, under the constraint of the fluctuation–dissipation theorem. Combined with deep potential molecular dynamics and electronic density functional theory, this approach opens the way to multiscale modeling in a variety of situations. Here, we demonstrate this capability with a study of two mesoscale processes in crystalline lead titanate, namely the field-driven dynamics of a planar ferroelectric domain wall, and the dynamics of an extensive lattice of coarse-grained electric dipoles. In the first case, AIGLE extends the reach of ab initio simulations to a regime of noise-driven motions not accessible to molecular dynamics. In the second case, AIGLE deals with an extensive set of CVs by adopting a local approximation for the memory kernel and retaining only short-range noise correlations. The scheme is computationally more efficient than molecular dynamics by several orders of magnitude and mimics the microscopic dynamics at low frequencies where it reproduces accurately the dominant far-infrared absorption frequency.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

MS2Planner: improved fragmentation spectra coverage in untargeted mass spectrometry by iterative optimized data acquisition

Motivation: Untargeted mass spectrometry experiments enable the profiling of metabolites in complex biological samples. The collected fragmentation spectra are the metabolite’s fingerprints that are used for molecule identification and discovery. Two main mass spectrometry strategies exist for the collection of fragmentation spectra: data-dependent acquisition (DDA) and data-independent acquisition (DIA). In the DIA strategy, all the metabolites ions in predefined mass-to-charge ratio ranges are co-isolated and co-fragmented, resulting in multiplexed fragmentation spectra that are challenging to annotate. In contrast, in the DDA strategy, fragmentation spectra are dynamically and specifically collected for the most abundant ions observed, causing redundancy and sub-optimal fragmentation spectra collection. Yet, DDA results in less multiplexed fragmentation spectra that can be readily annotated. Results: We introduce the MS2Planner workflow, an Iterative Optimized Data Acquisition strategy that optimizes the number of high-quality fragmentation spectra over multiple experimental acquisitions using topological sorting. Our results showed that MS2Planner increases the annotation rate by 38.6% and is 62.5% more sensitive and 9.4% more specific compared to DDA. Availability and implementation MS2Planner code is available at https://github.com/mohimanilab/MS2Planner. The generation of the inclusion list from MS2Planner was performed with python scripts available at https://github.com/lfnothias/IODA_MS.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Real Space and Time Imaging of Collective Headgroup Dipole Motions in Zwitterionic Lipid Bilayers

Lipid bilayers are supramolecular structures responsible for a range of processes, such as transmembrane transport of ions and solutes, and sorting and replication of genetic materials, to name just a few. Some of these processes are transient and currently, cannot be visualized in real space and time. Here, we developed an approach using 1D, 2D, and 3D Van Hove correlation functions to image collective headgroup dipole motions in zwitterionic phospholipid bilayers. We show that both 2D and 3D spatiotemporal images of headgroup dipoles are consistent with commonly understood dynamic features of fluids. However, analysis of the 1D Van Hove function reveals lateral transient and re-emergent collective dynamics of the headgroup dipoles—occurring at picosecond time scales—that transmit and dissipate heat at longer times, due to relaxation processes. At the same time, the headgroup dipoles also generate membrane surface undulations due a collective tilting of the headgroup dipoles. A continuous intensity band of headgroup dipole spatiotemporal correlations—at nanometer length and nanosecond time scales—indicates that dipoles undergo stretching and squeezing elastic deformations. Importantly, the above mentioned intrinsic headgroup dipole motions can be externally stimulated at GHz-frequency scale, enhancing their flexoelectric and piezoelectric capabilities (i.e., increased conversion efficiency of mechanical energy into electric energy). In conclusion, we discuss how lipid membranes can provide molecular-level insights about biological learning and memory, and as platforms for the development of the next generation of neuromorphic computers.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Collective Vibrational Strong Coupling Effects on Molecular Vibrational Relaxation and Energy Transfer: Numerical Insights via Cavity Molecular Dynamics Simulations**

Abstract For a small fraction of hot CO 2 molecules immersed in a liquid‐phase CO 2 thermal bath, classical cavity molecular dynamics simulations show that forming collective vibrational strong coupling (VSC) between the C=O asymmetric stretch of CO 2 molecules and a cavity mode accelerates hot‐molecule relaxation. This acceleration stems from the fact that polaritons can be transiently excited during the nonequilibrium process, which facilitates intermolecular vibrational energy transfer. The VSC effects on these rates 1) resonantly depend on the cavity mode detuning, 2) cooperatively depend on Rabi splitting, and 3) collectively scale with the number of hot molecules. For larger cavity volumes, the average VSC effect per molecule can remain meaningful for up to N ≈10 4 molecules forming VSC. Moreover, the transiently excited lower polariton prefers to relax by transferring its energy to the tail of the molecular energy distribution rather than distributing it equally to all thermal molecules. As far as the parameter dependence is concerned, the vibrational relaxation data presented here appear analogous to VSC catalysis in Fabry–Pérot microcavities.

Li, Tao E.↗
DOE OSTI2021

Collective Vibrational Strong Coupling Effects on Molecular Vibrational Relaxation and Energy Transfer: Numerical Insights via Cavity Molecular Dynamics Simulations**

Abstract For a small fraction of hot CO 2 molecules immersed in a liquid‐phase CO 2 thermal bath, classical cavity molecular dynamics simulations show that forming collective vibrational strong coupling (VSC) between the C=O asymmetric stretch of CO 2 molecules and a cavity mode accelerates hot‐molecule relaxation. This acceleration stems from the fact that polaritons can be transiently excited during the nonequilibrium process, which facilitates intermolecular vibrational energy transfer. The VSC effects on these rates 1) resonantly depend on the cavity mode detuning, 2) cooperatively depend on Rabi splitting, and 3) collectively scale with the number of hot molecules. For larger cavity volumes, the average VSC effect per molecule can remain meaningful for up to N ≈10 4 molecules forming VSC. Moreover, the transiently excited lower polariton prefers to relax by transferring its energy to the tail of the molecular energy distribution rather than distributing it equally to all thermal molecules. As far as the parameter dependence is concerned, the vibrational relaxation data presented here appear analogous to VSC catalysis in Fabry–Pérot microcavities.

Li, Tao E.↗
DOE OSTI2023

Collectivity in ultra-peripheral heavy-ion collisions

We present full (3+1 )D dynamical simulations to study collective behavior in ultra-peripheral nucleus-nucleus collisions (UPC) at the Large Hadron Collider (LHC) with the 3DGlauber+MUSIC+UrQMD framework [1, 2]. By extrapolating from asymmetric p+Pb collisions, we simulate a quasi-real photon γ* interacting with the Pb nucleus in an ultra-peripheral collision at the LHC, assuming strong final-state effects. We study the elliptic flow hierarchy between p+Pb and γ*+Pb collisions, which is dominated by the difference in longitudinal flow decorrelations. Our theoretical framework provides a quantitative tool to study collectivity in small asymmetric collision systems at current and future collider experiments.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Science Opportunities and Capabilities Enabled by LCLS-II and LCLS-II HE

X-Ray Science with LCLS-II and LCLS-II HE: Chemical dynamics: Reaction dynamics, charge transfer, molecular photocatalysts, natural & artificial photosynthesis; Catalysis: Homogeneous and heterogeneous catalysis, interfacial & geo/environmental chemistry; Materials Physics: Heterogeneity, spontaneous fluctuations, nonequilibrium dynamics, extreme environments; Quantum Materials: Emergent phenomena & collective excitations; Biological Function & Structural Dynamics: Dynamics in physiological environments.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Effects of Vegetation on Fluxes of Nitric Oxide, Nitrogen Dioxide, and Nitrous Oxide in a Mixed Deciduous Forest Clearing

Atmosphere-terrestrial exchange of nitrogen oxides, such as nitric oxide (NO), nitrogen dioxide (NO2) and nitrous oxide (N2O), plays an important role in controlling atmospheric composition and the radiative forcing of Earth’s atmosphere. In this study, the impact of vegetation ground cover on NOx (NOx = NO + NO2) and N2O fluxes in a deciduous forest clearing was studied using dynamic flow chambers located on three experimental plots with differing vegetation ground cover. Microbial emissions of NO and N2O were observed throughout the measurement period, while NO2 was exclusively deposited. Vegetation had no observable impact on NO2 deposition. Under dry conditions, total measured nitrogen emissions were numerically similar across all plots, although the N2O:NO ratio was higher for plots containing plants. Vegetation elevates soil water content through enhanced water retention, a condition that favors denitrification and more N2O production, relative to NO. Two rain events induced pulses of NO and N2O that were higher for bare soil compared to the vegetated plots. Lower NO and N2O emissions in plant-containing chambers stemmed from enhanced root uptake of N following rewetting, which diminished the amount of N substrate available for microbial NO and N2O production. The sensitivity of soil N emissions to vegetation ground cover highlights the need for more studies that investigate this effect over a wide range of ecosystems and to include vegetation effects in future parameterizations of soil NOx and N2O used in atmospheric models. This dataset includes processed data collected from 4 dynamic flux chambers and 17 sensors. Data includes ambient gas measurements made 1 m from the surface and soil flux measurements of NO, NO2, N2O, ozone (O3) and carbon dioxide (CO2). Also included is a suite of meteorological (air temperature, humidity, pressure) and soil parameters (water filled pore space, soil temperature). Refer to the readme for more information about each of the data sets.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Confinement and Collective Escape of Active Particles

Active matter broadly covers the dynamics of self-propelled particles. While the onset of collective behavior in homogenous active systems is relatively well understood, the effect of inhomogeneities such as obstacles and traps lacks overall clarity. Here, we study how interacting, self-propelled particles become trapped and released from a trap. We have found that captured particles aggregate into an orbiting condensate with a crystalline structure. As more particles are added, the trapped condensates escape as a whole. Our results shed light on the effects of confinement and quenched disorder in active matter.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

What Composition of High-Energy Physics Collaborations is Epistemically Optimal?

Computer simulations have recently come to the fore as a crucial tool for studying epistemic dynamics of scientific collectives. One pressing issue in big-ticket, long-term, and crowded particle physics research is the optimal organization of collaborations. This research developed a computation model of collaborations in high-energy physics and performed simulations to investigate the epistemic efficiency of groups and its dependence on the size of such groups and their composition: namely, percentages of pure, partially theoretically competent, and fully theoretically competent experimentalists. The present study reveals that in both small (100-member) and large (3000-member) groups, epistemic payoff as the measure of epistemic efficiency of collaborations is, generally, positively correlated with an increase in both the number of theoretically fully competent and pure (incompetent) experimentalists. Here, we are less certain of such conclusion in the case of the small collaborations. Although the subcommunity of experimentalists who are partially expert is not found to be immediately epistemically beneficial for collaborations, nevertheless they also crucially serve as a transitional community between the theorists and the experimentalists. Predicated on the toy model simulations, I suggest that institutions should provide measures to assist members of the latter subgroup in progressing toward developing a full theoretical expertise.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Evidence for the Collective Nature of Radial Flow in Pb+Pb Collisions with the ATLAS Detector

Anisotropic flow and radial flow are two key probes of the expansion dynamics and properties of the quark-gluon plasma (QGP). While anisotropic flow has been extensively studied, radial flow, which governs the system’s radial expansion, has received less attention. Notably, direct experimental evidence for the global and collective nature of radial flow fluctuations has been lacking. This Letter presents the first measurement of transverse momentum (𝑝 T ) dependence of radial flow fluctuations (𝑣 0 ⁡(𝑝 T )) over 0.5 < 𝑝 T < 10 GeV and demonstrates its collective nature using a two-particle correlation method in Pb+Pb collisions at $\sqrt{𝑠_{NN}}$ = 5.02 TeV. The data reveal three key features supporting the collective nature of radial flow: long-range correlation in pseudorapidity, factorization in 𝑝 T , and centrality-independent shape in 𝑝 T . The comparison with a hydrodynamic model demonstrates the sensitivity of 𝑣 0 ⁡(𝑝 T ) to bulk viscosity, a crucial transport property of the QGP. These findings establish a new, powerful tool for probing collective dynamics and properties of the QGP.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Theory Summary at Strangeness in Quark Matter 2019

This is the theory summary of Strangeness in Quark Matter 2019 conference. Here, results include the state-of-the-art updates to the Quantum Chromodynamics (QCD) phase diagram with contributions both from heavy-ion collisions and nuclear astrophysics, studies on the QCD freeze-out lines, and several aspects regarding small systems including collectivity, heavy flavor dynamics, strangeness, and hard probes.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗