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Results for “fluctuation and dynamics”

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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

LoTToR: An Algorithm for Missing-Wedge Correction of the Low-Tilt Tomographic 3D Reconstruction of a Single-Molecule Structure

A single-molecule three-dimensional (3D) structure is essential for understanding the thermal vibrations and dynamics as well as the conformational changes during the chemical reaction of macromolecules. Individual-particle electron tomography (IPET) is an approach for obtaining a snap-shot 3D structure of an individual macromolecule particle by aligning the tilt series of electron tomographic (ET) images of a targeted particle through a focused iterative 3D reconstruction method. The method can reduce the influence on the 3D reconstruction from large-scale image distortion and deformation. Due to the mechanical tilt limitation, 3D reconstruction often contains missing-wedge artifacts, presented as elongation and an anisotropic resolution. Here, we report a post-processing method to correct the missing-wedge artifact. This low-tilt tomographic reconstruction (LoTToR) method contains a model-free iteration process under a set of constraints in real and reciprocal spaces. A proof of concept is conducted by using the LoTToR on a phantom, i.e., a simulated 3D reconstruction from a low-tilt series of images, including that within a tilt range of ±15°. The method is validated by using both negative-staining (NS) and cryo-electron tomography (cryo-ET) experimental data. A significantly reduced missing-wedge artifact verifies the capability of LoTToR, suggesting a new tool to support the future study of macromolecular dynamics, fluctuation and chemical activity from the viewpoint of single-molecule 3D structure determination.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Solvation directed morphological control in metal oxide nanostructures

The development of structural hierarchy on various length scales during the crystallization process is ubiquitous in biological systems and minerals and is common in synthetic nanomaterials. The driving forces for the formation of complex architectures range from local interfacial interactions, that modify interfacial speciation, local supersaturation, and nucleation barriers, to macroscopic interparticle forces. Although it is enticing to interpret the formation of hierarchical architectures as the assembly of independently nucleated building blocks, crystallization pathways often follow monomer-by-monomer addition with structural complexity arising from interfacial chemical coupling and strongly correlated fluctuation dynamics in the electric double layers. Here, we show that the development of structural hierarchy through heterogeneous nucleation is driven by dipolar and solvation forces. Specifically, coupled simulations and experimental studies revealed that dipole build-up along the slow growth direction can trigger twinning and the development of branched architectures. Enthalpic solvation interactions were shown to either enhance or reduce the dipole moment of the nanoparticles and, thereby, control crystal morphology and architecture. The systematic studies of chemical coupling between different solvents and undercoordinated surface atoms of the growing nanocrystals revealed the mechanism of dimensionality control and the development of structural hierarchy without ligands or structure-directing agents.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Investigating event-shape methods in the search for the chiral magnetic effect in relativistic heavy ion collisions

The chiral magnetic effect (CME) is a phenomenon in which electric charge is separated by a strong magnetic field from local domains of chirality imbalance and parity violation in quantum chromodynamics. The CME-sensitive observable, the charge-dependent three-point azimuthal correlator Δ⁢𝛾 , is contaminated by a major physics background proportional to the particle's elliptic flow anisotropy 𝑣 2 . Event-shape engineering (ESE) binning events in dynamical fluctuations of 𝑣 2 and event-shape selection (ESS) binning events in statistical fluctuations of 𝑣 2 are two methods to search for the CME by projecting Δ⁢𝛾 to the measured anisotropy 𝑣 2 = 0 intercept. Here, we conduct a systematic study of these two methods using physics models as well as toy model simulations. It is observed that the ESE method fulfills the general premise of measuring the CME but is statistically hungry. It is found that the intercept from the ESS method depends on the details of the event content, such as the mixtures of background-contributing sources, because of statistical fluctuations of intertwining variables used in the method, and is thus not practically useful to measure the CME.

Relativistic heavy-ion collisions↗
DOE OSTI2020

DFT Plus DMFT Study of Spin-Charge-Lattice Coupling in Covalnt LaCoO{siub 3}.

We study energetics and the nature of both homogeneous and mixed spin (MS) states in LaCoO3 incorporating structural changes of the crystal volume expansion and the Co-O bond disproportionation (BD) during the spin-state transition using the density functional theory plus dynamical mean field theory (DFT + DMFT) method. DFT + DMFT predicts that energetics of both excited spin states are almost the same while DFT + U calculations of the same structures energetically favor the MS states and produce various metastable solutions whose energetics depend sensitively on final spin states. Within DFT + DMFT, the homogeneous spin state in the expanded crystal volume shows the multiconfigurational nature with non-negligible occupancy probabilities of both high spin (HS) and low spin (LS) states along with d(6) and d(7) charge configurations indicating the dynamically fluctuating nature of spin and charge states due to the Co-O covalency. The nature of the MS state under the BD structure reveals that Co sites with the long Co-O bonds develop a Mott insulating state and favor HS with a d(6) configuration, while more covalent Co sites with the short Co-O bonds occupy more LS states with a d(7) configuration and behave as a band insulator, as a result, charge ordering is induced in the BD structure from the spin-state ordering. We also find that both energetics and electronic structure sensitively depend on the Co-O covalency effect, which can be tuned by changing the double counting potential and the resulting d occupancy (N-d), and N-d close to 6.7 is consistent with the nature of the spin-state transition. Our results show that structural changes during the spin-state transition can play an important role in understanding energetics and electronic structure of LaCoO3.

Park, Hyowon↗
DOE OSTI2021

Dynamical origins of weakly coupled relaxor behavior in Sn-doped (Ba,Ca)TiO 3 -BiScO 3

The peculiar characteristics of relaxors, viz., a frequency-dependent dielectric permittivity peak and good functional properties (dielectric, electromechanical, electrocaloric, etc.), are attributed to nanoscale regions with correlated dipoles, or polar nanoregions (PNRs). However, the exact nature of PNRs and their contribution to relaxor behavior remains debatable. In recent years, solid solutions of BaTiO3-BiMeO3 (where Me is a metal), have emerged as an interesting system with characteristics in between that of relaxors and dipole glasses. Here, we have examined the atomistic origins of weakly coupled relaxor behavior, specifically with regard to formation of PNRs, in Sn-doped (1-x)(Ba,Ca)TiO 3-x BiScO 3 using macroscopic polarization and neutron dynamic pair distribution function measurements. We show that the short-range atomic correlations observed within the PNRs dynamically fluctuate with frequencies of the order of THz. Furthermore the composition-dependent dielectric and polarization behaviors are critically influenced by the relative stability of the atomic correlations near ~1 THz, while the instantaneous atomic correlations are largely independent of x. The current results are discussed based on a model of intrinsic local modes distributed in a dielectrically soft matrix.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Light-Induced Charge Order Mode in a Metastable Cuprate Ladder

We report the observation of an emergent charge order mode in the optically excited cuprate ladder Sr 14⁢ Cu 24⁢ O 41 . Near-infrared light in the ladder plane drives a symmetry-protected electronic metastable state together with a partial melting of the equilibrium charge order. Our time-resolved resonant inelastic x-ray scattering measurements at the upper Hubbard band reveal a collective excitation dispersing from the charge order wave vector up to 0.8 eV with a slope on the order of the quasiparticle velocity. These findings reveal a regime where correlated carriers acquire itinerant character at finite momentum, and charge order becomes dynamically fluctuating, offering a platform to explore light-induced pairing instabilities.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Noninvasive measurements of spin transport properties of an antiferromagnetic insulator

Antiferromagnetic insulators (AFIs) are of substantial interest because of their potential in the development of next-generation spintronic devices. One major effort in this emerging field is to harness AFIs for long-range spin information communication and storage. Here, we report a noninvasive method to optically access the intrinsic spin transport properties of an archetypical AFI α-Fe 2 O 3 via nitrogen-vacancy (NV) quantum spin sensors. By NV relaxometry measurements, we successfully detect the frequency-dependent dynamic fluctuations of the spin density of α-Fe 2 O 3 along the Néel order parameter, from which an intrinsic spin diffusion constant of α-Fe 2 O 3 is experimentally measured in the absence of external spin biases. Our results highlight the significant opportunity offered by NV centers in diagnosing the underlying spin transport properties in a broad range of high-frequency magnetic materials such as two-dimensional magnets, spin liquids, and magnetic Weyl semimetals, which are challenging to access by the conventional measurement techniques.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

LoTToR: An Algorithm for Missing-Wedge Correction of the Low-Tilt Tomographic 3D Reconstruction of a Single-Molecule Structure (LoTToR) v1.0

The low-tilt tomographic reconstruction (LoTToR) method is a post-processing method to correct the missing-wedge artifact, which contains a model-free iteration process under a set of constraints in real and reciprocal spaces. A proof of concept is conducted by using the LoTToR on a phantom, i.e., a simulated 3D reconstruction from a low-tilt series of images, including that within a tilt range of ±15°. The method is validated by using both negative-staining (NS) and cryo-electron tomography (cryo-ET) experimental data. A significantly reduced missing-wedge artifact verifies the capability of LoTToR, suggesting a new tool to support the future study of macromolecular dynamics, fluctuation and chemical activity from the viewpoint of single-molecule 3D structure determination. Moreover, the software can be used for hospital computer tomography (CT) to reduce the radiation damage to patients without reducing the CT image quality.

Ren, Gang↗
NASA NTRS1999

An Evolvable Multi-Agent Approach to Space Operations Engineering

A complex system of spacecraft and ground tracking stations, as well as a constellation of satellites or spacecraft, has to be able to reliably withstand sudden environment changes, resource fluctuations, dynamic resource configuration, limited communication bandwidth, etc., while maintaining the consistency of the system as a whole. It is not known in advance when a change in the environment might occur or when a particular exchange will happen. A higher degree of sophistication for the communication mechanisms between different parts of the system is required. The actual behavior has to be determined while the system is performing and the course of action can be decided at the individual level. Under such circumstances, the solution will highly benefit from increased on-board and on the ground adaptability and autonomy. An evolvable architecture based on intelligent agents that communicate and cooperate with each other can offer advantages in this direction. This paper presents an architecture of an evolvable agent-based system (software and software/hardware hybrids) as well as some plans for further implementation.

Mandutianu, Sanda↗
NASA NTRS2004

Use of Strain Measurements from Acoustic Bench Tests of the Battleship Flowliner Test Articles To Link Analytical Model Results to In-Service Resonant Response

The paper will discuss practical and analytical findings of a test program conducted to assist engineers in determining which analytical strain fields are most appropriate to describe the crack initiating and crack propagating stresses in thin walled cylindrical hardware that serves as part of the Space Shuttle Main Engine's fuel system. In service the hardware is excited by fluctuating dynamic pressures in a cryogenic fuel that arise from turbulent flow/pump cavitation. A bench test using a simplified system was conducted using acoustic energy in air to excite the test articles. Strain measurements were used to reveal response characteristics of two Flowliner test articles that are assembled as a pair when installed in the engine feed system.

Frady, Greg↗
NASA NTRS1999

An Evolvable Multi-Agent Approach to Space Operations Engineering

A complex system of spacecraft and ground tracking stations, as well as a constellation of satellites or spacecraft, has to be able to reliably withstand sudden environment changes, resource fluctuations, dynamic resource configuration, limited communication bandwidth, etc., while maintaining the consistency of the system as a whole.

Intelligent↗
DOE OSTI2020

Protein Molecular Dynamics Simulations with Approximate QM: What Can We Learn?

Classical force fields are essential for computer simulations of proteins and are typically parameterized to reproduce secondary and tertiary structure of isolated proteins. However, while protein-protein interactions are ubiquitous in nature, they are not considered in parameterization efforts and are far less understood than isolated proteins. A better characterization of intermolecular interactions is widely recognized as a key to revolutionizing drug and therapeutic developments with high-throughput computational screening. Urgently needed is a critical assessment of the performance of modern protein force fields against first-principles electronic structure methods and experiments. In a daring step toward this goal, we here describe a comparison of peptide folding dynamics as predicted by a molecular mechanics force field on the one hand and by an approximate electronic structure quantum mechanical (QM) method based on density-functional tight-binding (DFTB) on the other. We further compare the dynamics from straightforward DFTB simulations with a near-linear scaling version of DFTB for massively parallel computation based on the fragment molecular orbital (FMO-DFTB) method. We illustrate differences between the phenomenology of the folding dynamics from these three methods for a small model peptide, as well as charge polarization and dynamic fluctuations, point out possible correlations and implications for force field developers, and discuss the lessons learned that might become applicable to future predictive high-throughput computer screening for personalized neoantigen cancer therapy.

Irle, Stephan↗
DOE OSTI2023

Electronic signatures of Lorentzian dynamics and charge fluctuations in lithiated graphite structures

Lithium graphite intercalation compounds (Li-GICs) are essential materials for modern day portable electronics and obtaining insights into their atomic structure and thermodynamics is of fundamental interest. Here we explore the electronic and atomic states of Li-GICs at varying degrees of Lithium loading (i.e., “staging”) by means of ab-initio molecular dynamics simulations and simulated X-ray adsorption spectroscopy (XAS). We analyze the atomic correlation functions and shows that the enhancements of the Li-ion entropy with increased staging result from Lorentzian lithium-ion dynamics and charge fluctuations, which activate low-energy phonon modes. The associated electronic signatures are modulations of the unoccupied π*/σ* orbital energy levels and unambiguous fingerprints in Carbon K-edge XAS spectra. Thus, we extend the canonical view of XAS, establishing that these “static” measurements in fact encode the signature of the thermodynamic response and relaxation dynamics of the system. This causal link between atomic structure, spectroscopy, thermodynamics, and information theory can be generally exploited to better understand stability in solid-state electrochemical systems.

25 ENERGY STORAGE↗
DOE OSTI2024

The Fragility of Bedform‐Induced Hyporheic Zones: Exploring Impacts of Dynamic Groundwater Table Fluctuations

Abstract Hyporheic zones are commonly regarded as resilient and enduring interfaces between groundwater and surface water in river corridors. In particular, bedform‐induced advective pumping hyporheic exchange (bedform‐induced exchange) is often perceived as a relatively persistent mechanism in natural river systems driving water, solutes, and energy exchanges between the channel and its surrounding streambed sediments. Numerous studies have been based on this presumption. To evaluate the persistence of hyporheic zones under varying hydrologic conditions, we use a multi‐physics framework to model advective pumping bedform‐induced hyporheic exchange in response to a series of seasonal‐ and event‐scale groundwater table fluctuation scenarios, which lead to episodic river‐aquifer disconnections and reconnections. Our results suggest that hyporheic exchange is not as ubiquitous as generally assumed. Instead, the bedform‐induced hyporheic exchange is restricted to a narrow range of conditions characterized by minor river‐groundwater head differences, is intermittent, and can be easily obliterated by minor losing groundwater conditions. These findings shed light on the fragility of bedform‐induced hyporheic exchange and have important implications for biogeochemical transformations along river corridors.

54 ENVIRONMENTAL SCIENCES↗