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At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Potentials of mean force fail to describe chemical bond-breaking in solution

Many liquid phase studies assume that the potential energy surfaces of reacting molecules are the same as in the gas phase, neglecting complex solvent dynamics that can completely alter the nature of chemical reactivity. Even studies that include solvent effects typically only consider them in an average, equilibrium way as part of a potential of mean force (PMF). In this work, we use mixed quantum/classical simulations to compare how equilibrium and non-equilibrium solvent motions affect the photodissociation of a simple diatomic molecule, NaK + , in liquid tetrahydrofuran. A PMF analysis shows that as the excited-state molecule dissociates with the solvent at equilibrium, the bonding electron remains associated with K + at short bond distances but eventually localizes on Na + at the end of dissociation. When we examine non-equilibrium dynamical photodissociation trajectories, however, we find that they fall into three distinct categories: about a quarter of them have the bonding electron mainly associated with Na + , another quarter stay mainly associated with K + , and about half have the bonding electron shared roughly equally between the two ions. The results show that equilibrium PMFs cannot accurately describe the dynamics of bond-breaking chemical reactions in solution because there is insufficient time for the solvent to reach equilibrium on the time scale over which bond dissociation occurs. Furthermore, our analysis shows that the solvent coupling between the electronic energy surfaces is similar at and away from equilibrium, suggesting that other factors, such as solute velocity-driven solvent memory effects, play a more important role in explaining the failure of the equilibrium PMF to predict the non-equilibrium dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Non-equilibrium dynamics in geometrically frustrated spin glass Bi 2 Fe 3 GaO 9 with a Cairo lattice

We have explored the magnetic relaxation of the spin glass phase in Bi 2 Fe 3 GaO 9 , a geometrically frustrated magnet with a unique Cairo lattice made of pentagonal building blocks. Using dc magnetization measurements, we find the relaxation behavior in single crystals follows the Arrhenius law as a function of temperature but remains relatively constant under different magnetic fields. Through a carefully designed protocol, we observe significant rejuvenation and memory effects, reminiscent of classical dilute spin glasses rather than spin jamming systems. Our finding suggests that Bi 2 Fe 3 GaO 9 is probably located in the crossover between conventional spin glass and perfect spin jam and thus provides an excellent platform for investigating the evolution of underlying magnetic structure, paving the way for further neutron scattering research.

aging↗
DOE OSTI2016

Combining Pre- and Post-Nucleation Trajectories for the Synthesis of High FAU-Content Faujasite Nanocrystals from Organic-Free Sols

The effects of synthesis conditions on the FAU/EMT content and the size of nanocrystals, formed from inorganic aluminosilicate sols, were investigated. High resolution transmission electron microscopy imaging and comparison of experimental X-ray diffraction patterns with simulations demonstrated that all materials made starting from synthesis mixtures in the composition range (1.8-33) SiO2: 1 Al2O3: (2.7-33) Na2O: (41-1000) H2O contain FAU/EMT intergrowths. Compositions with low water content increase the FAU fraction up to 0.8 but the crystal size exceeds 100 nm. Extension of the higher FAU purity to nanocrystals was achieved only by first mixing the sol at high water content compositions that favor nanocrystal formation and then - after a certain time - lowering by freeze-drying the water to levels favoring the formation of FAU. Cryogenic transmission electron microscopy and small angle X-ray scattering from representative optically clear and colloidally stable precursor sols (aged and crystallized at ambient temperature) reveal the formation of amorphous aggregates before the detection of crystals, in agreement with earlier findings and an existing model for the aggregative growth of the zeolite MFI. The presence of these amorphous aggregates coincides with the aforementioned state of sol that preserves the original trajectory towards nano-crystals after the pronounced reduction of water content by freeze-drying. If water reduction by freeze-drying is applied earlier (before the detection of amorphous aggregates), the sol follows the low water content trajectory towards larger crystals. Despite this memory effect, the sol at this stage is still agnostic towards FAU or EMT formation, the relative content of which is dominantly determined by the final water content. These findings demonstrate that it is possible to combine the effects of pre-and post-nucleation sol composition to steer crystal size and crystal structure, respectively. They confirm precursor nanoparticle evolution, while they emphasize the importance of solution phase composition at both pre- and post-nucleation stages of aggregative crystal growth.

Khaleel, Maryam↗
DOE OSTI2015

Neutron diffraction study of the martensitic transformation and chemical order in Heusler alloy Ni 1.91 Mn 1.29 Ga 0.8

In this study, Heusler alloys of Ni-Mn-Ga compositions demonstrate ferromagnetic shape memory effect in the martensitic state. The transformation temperature and the chemical order depend strongly on the composition. In the current work, the structure and chemical order of the martensitic phase of Ni 1.91 Mn 1.29 Ga 0.8 were studied using neutron diffraction; the diffraction pattern was refined using the FullProf software. It was determined that the structural transition occurs around 330 K. At room temperature, 300 K, which is below the martensite transformation temperature, all the Bragg reflections can be described by a monoclinic lattice with a symmetry of space group P 1 2/m 1 and lattice constants of a = 4.23047(7) [Å], b = 5.58333(6) [Å], c = 21.0179(2) [Å], beta = 90.328(1). The chemical order is of critical importance in these alloys, and it was previously studied at 363 K. Analysis of the neutron diffraction in the monoclinic phase shows that the chemical order is maintained during the martensitic transformation.

36 MATERIALS SCIENCE↗
NASA NTRS2016

Engineering Design Tools for Shape Memory Alloy Actuators: CASMART Collaborative Best Practices and Case Studies

The primary goal of the Consortium for the Advancement of Shape Memory Alloy Research and Technology (CASMART) is to enable the design of revolutionary applications based on shape memory alloy (SMA) technology. In order to help realize this goal and reduce the development time and required experience for the fabrication of SMA actuation systems, several modeling tools have been developed for common actuator types and are discussed herein along with case studies, which highlight the capabilities and limitations of these tools. Due to their ability to sustain high stresses and recover large deformations, SMAs have many potential applications as reliable, lightweight, solid-state actuators. Their advantage over classical actuators can also be further improved when the actuator geometry is modified to fit the specific application. In this paper, three common actuator designs are studied: wires, which are lightweight, low-profile, and easily implemented; springs, which offer actuation strokes upwards of 200 at reduced mechanical loads; and torque tubes, which can provide large actuation forces in small volumes and develop a repeatable zero-load actuation response (known as the two-way shape memory effect). The modeling frameworks, which have been implemented in the design tools, are developed for each of these frequently used SMA actuator types. In order to demonstrate the versatility and flexibility of the presented design tools, as well as validate their modeling framework, several design challenges were completed. These case studies include the design and development of an active hinge for the deployment of a solar array or foldable space structure, an adaptive solar array deployment and positioning system, a passive air temperature controller for regulation flow temperatures inside of a jet engine, and a redesign of the Corvette active hatch, which allows for pressure equalization of the car interior. For each of the presented case studies, a prototype or proof-of-concept was fabricated and the experimental results and lessons learned are discussed. This analysis presents a collection of CASMART collaborative best practices in order to allow readers to utilize the available design tools and understand their modeling principles. These design tools, which are based on engineering models, can provide first-order optimal designs and are a basic and efficient method for either demonstrating design feasibility or refining design parameters. Although the design and integration of an SMA-based actuation system always requires application- and environment-specific engineering considerations, common modeling tools can significantly reduce the investment required for actuation system development and provide valuable engineering insight.

Design tools↗
DOE OSTI2026

Data, model inputs, and analysis scripts associated with a manuscript on stream intermittency controls across spatial scales in Pacific Northwest watersheds

NOTE: The manuscript associated with this data package is currently in review. The data may be revised based on reviewer feedback. Upon manuscript acceptance, this data package will be updated with the final dataset and additional metadata. This data package is associated with the manuscript "Hydroclimatic Memory and Watershed Template Shape Stream Intermittency: Multi-scale Attribution Using Process-based Simulation and Explainable ML" by Niroula et al. (2026), submitted to Water Resources Research (WRR). The study investigates the dominant controls on stream intermittency across local, reach, and watershed scales using a coupled process-based simulation and explainable machine-learning framework. Long-term daily simulations from the Advanced Terrestrial Simulator (ATS) were used to generate wetness states and ponded-depth responses over river-corridor cells. These ATS outputs were then aggregated across scales and used to train XGBoost (eXtreme Gradient Boosting) models. SHAP (SHapley Additive exPlanations) was applied to quantify the relative importance of hydroclimatic forcings, watershed template attributes, and antecedent-memory effects in shaping intermittency behavior. The analysis is carried out for three contrasting Pacific Northwest watersheds: Oak Creek (OCW), American River Watershed (ARW), and H.J. Andrews (HJA). Across these testbeds, the package contains ATS-ready watershed inputs, ATS run configuration and selected output files, model-evaluation data products, intermittency-analysis datasets, machine-learning target-feature tables, SHAP outputs, and notebooks used to organize, analyze, and visualize results. At a high level, the package documents a workflow in which ATS provides the physically based simulation backbone and explainable machine learning is used as a post-processing attribution tool. The contents are intended to support interpretation of the manuscript figures and results, provide context for how intermittency metrics were generated at multiple scales, and preserve the key artifacts needed to understand and reuse the analysis workflow. The package contains a high-level directory summary file (`summary.txt`) and four main content folders (1) `evaluation_plots` contains evaluation figures and supporting evaluation datasets; (2) `intermittency_plots` contains intermittency-focused analysis notebook and prepared datasets; (3) `ml-training-and-shap_values_plots` contains ML training inputs, SHAP outputs, and figure-generation notebooks; and (4) `watershed_mesh_and_ats_input` contains ATS model setup materials, forcing inputs, geometry, and selected run files. More specifically, the `evaluation_plots` folder contains the notebook used for ATS evaluation plotting and site-specific evaluation datasets. These include evapotranspiration and water-balance products for three watersheds, as well as an Oak Creek field-measurement discharge file. The `intermittency_plots` folder contains the notebook used for intermittency analysis and the prepared datasets used to analyze intermittent and non-intermittent wetness behavior across the study watersheds. The `ml-training-and-shap_values_plots` folder contains notebooks and outputs for the machine-learning and explainability workflow. This includes the main XGBoost and SHAP notebook(s), a beeswarm plotting notebook, target-feature tables for machine-learning training, SHAP summary tables, and per-sample SHAP value archives. The `watershed_mesh_and_ats_input` folder contains ATS-related watershed inputs and supporting materials. This includes mesh and shape products, ATS-readable LAI and meteorological forcing inputs, selected ATS spinup and transient-run files, and a watershed workflow example notebook. Subdirectories are organized by watershed where applicable.All files are .cpg (codepage files), .csv (comma-separated values), .dbf (database files), .exo (Exodus mesh format), .h5 (HDF5 format), .ipynb (Jupyter notebooks), .pkl (Python pickle), .prj (projection files), .sh (shell scripts), .shp (shapefile geometry), .shx (shapefile index), .txt (text files), or .xml (markup data).

Advanced Terrestrial Simulator↗
DOE OSTI2015

Mechanical Switching of Nanoscale Multiferroic Phase Boundaries

Tuning the lattice degree of freedom in nanoscale functional crystals is critical to exploit the emerging functionalities such as piezoelectricity, shape-memory effect, or piezomagnetism, which are attributed to the intrinsic lattice-polar or lattice-spin coupling. In this study, it is reported that a mechanical probe can be a dynamic tool to switch the ferroic orders at the nanoscale multiferroic phase boundaries in BiFeO 3 with a phase mixture, where the material can be reversibly transformed between the “soft” tetragonal-like and the “hard” rhombohedral-like structures. The microscopic origin of the nonvolatile mechanical switching of the multiferroic phase boundaries, coupled with a reversible 180° rotation of the in-plane ferroelectric polarization, is the nanoscale pressure-induced elastic deformation and reconstruction of the spontaneous strain gradient across the multiferroic phase boundaries. The reversible control of the room-temperature multiple ferroic orders using a pure mechanical stimulus may bring us a new pathway to achieve the potential energy conversion and sensing applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Manipulating Ferroelectric Topological Polar Structures with Twisted Light

Abstract The dynamic control of non‐equilibrium states represents a central challenge in condensed matter physics. While intense terahertz fields drive metal‐insulator transitions and ferroelectricity via soft phonon modes, recent theory suggests that twisted light with orbital angular momentum (OAM) offers a distinct route to manipulate ferroelectric order and stabilize topological excitations including skyrmions, vortices, and Hopfions. Control of ferroelectric polarization in quasi‐2D CsBiNb 2 O 7 (CBNO) is demonstrated using non‐resonant twisted ultra‐violet (UV) light (375 nm, 800 THz). Combining in situ X‐ray Bragg coherent diffractive imaging (BCDI), twisted optical Raman spectroscopy, and density functional theory (DFT), three‐dimensional (3D) ionic displacements, strain fields, and polarization changes are resolved in single crystals. Operando measurements reveal light‐induced strain hysteresis under twisted light–a hallmark of nonlinear, history‐dependent ferroelastic switching driven by OAM. Discrete, irreversible domain transitions emerge as the topological charge ℓ is cycled, stabilizing non‐trivial domain textures including vortex‐antivortex pairs, Bloch/anti‐Bloch points, and merons. These persist after OAM removal, indicating a memory effect. Competing mechanisms are discussed, including multiphoton absorption, strain‐mediated polarization switching, and defect‐wall interactions. The findings establish structured light as a tool for deterministic, reversible control of ferroic states, enabling optically reconfigurable non‐volatile devices.

Chemistry↗
DOE OSTI2021

In Situ/Operando (Soft) X-ray Spectroscopy Study of Beyond Lithium-ion Batteries

The lightweight, rechargeable lithium-ion battery is one of the dominant energy storage devices globally in portable electronics due to its high energy density, no memory effect, wide operating voltage, lightweight, and good charge efficiency. However, due to safety concerns, the depletion of lithium reserves, and the corresponding increase of cost, an alternative battery system becomes more and more desirable. To develop alternative battery systems with low cost and high material abundance, for example, sodium, magnesium, zinc, and calcium, it is important to understand the chemical and electronic structure of materials. Additionally, soft X-ray spectroscopy, for example, X-ray absorption spectroscopy (XAS), X-ray emission spectroscopy (XES), and resonant inelastic soft X-ray scattering (RIXS), is an element-specific technique with sensitivity to the local chemical environment and structural order of the element of interest. Modern soft X-ray systems enable operando experiments that can be applied to amorphous and crystalline samples, making it a powerful tool for studying the electronic and structural changes in electrode and electrolyte species. In this article, the application of in situ/operando (soft) X-ray spectroscopy in beyond lithium-ion batteries is reviewed to demonstrate how such spectroscopic characterizations could facilitate the interpretation of interfacial phenomena under in situ/operando condition and subsequent development of the beyond lithium-ion batteries.

(soft) X-ray spectroscopy↗
DOE OSTI2024

Large-Volume Injection and Assessment of Reference Standards for n -Alkane δD and δ 13 C Analysis via Gas Chromatography Isotope Ratio Mass Spectrometry

Compound-specific stable isotope analysis of hydrogen (δD) and carbon (δ 13 C) in organic compounds is a valuable tool in biogeochemical research. A key limitation of this method is the relatively large amount of sample required to achieve desirable precision. We developed a large-volume (20 μL) injection method that allows for high throughput analysis of less concentrated samples and tested it for δ 13 C and δD measurements of n-alkanes. We also conducted a comparison of reference standards and assessed several methods to normalize and correct n-alkane δD and δ13C measurements. The mean precision of the δD method based on 233 environmental n-alkane samples (two to three replications per sample) is 4.0‰ (1σ, estimated from the weighted mean of the pooled unbiased standard deviations) and 0.46‰ (1σ) for δ 13 C from 37 environmental samples (two to three replications per sample). The evaluation of reference standards shows that the use of n-alkane standards with large offsets in δD values in adjacent n-alkane chains can lead to biases in measurement correction. The large-volume injection method shows good reproducibility of δ 13 C and δD measurements of n-alkanes and reduces the required sample concentration by about 80%. We propose that for δD measurements, a reference standard set should be used in which each reference standard has a limited range of δD values and no adjacent n-alkane chains, to minimize memory effects.

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

The soft $ \mathcal{S} $-matrix in gravity

The gravitational $ \mathcal{S}$-matrix defined with an infrared (IR) cutoff factorizes into hard and soft factors. The soft factor is universal and contains all the IR and collinear divergences. Here we show, in a momentum space basis, that the intricate expression for the soft factor is fully reproduced by two boundary currents, which live on the celestial sphere. The first of these is the supertranslation current, which generates spacetime supertranslations. The second is its symplectic partner, the Goldstone current for spontaneously broken supertranslations. The current algebra has an off-diagonal level structure involving the gravitational cusp anomalous dimension and the logarithm of the IR cutoff. It is further shown that the gravitational memory effect is contained as an IR safe observable within the soft $ \mathcal{S}$-matrix.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

A helical actuator driven by biased SMA: design, model, and experiment

A helical actuator driven by biased shape memory alloy (SMA) patterns embedded into a soft composite ribbon base is presented in this work. Instead of common U-shape SMA wires, a single SMA wire is woven into planar patterns, which enable helical deformation of the composite ribbon from an initially flat geometry. An analytical static model is established for accurate and rapid prediction of the helical reconfiguration arising from the shape memory effect of woven SMA patterns, followed by validation of the static model using the finite element method (FEM). The finite element results are compared with the analytical solutions given by this static model, which show a high agreement. Parametric study of the influences of eight independent design variables on the dependent helical parameters, such as combined curvatures, pitches, and helical angles, is completed. It is found that the helically deformed geometry is mainly dominated by diameters, biased positions, inclined angles, and numbers of skewed segments of the SMA wire. Fabrication and in-situ experimental test of a prototype of such helical actuators qualitatively demonstrate its dramatic three-dimensional (3D) spiral reconfiguration from a two-dimensional (2D) flat ribbon. In conclusion, such SMA patterns will allow more diverse designs of soft actuators for a wider range of robotic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Ground state of underdoped cuprates in vicinity of superconductor-to-insulator transition

When an insulating underdoped cuprate is doped beyond a critical concentration (x c ), high-temperature superconductivity emerges. We have synthesized a series of La 2–x Sr x CuO 4 (LSCO) samples using the combinatorial spread technique that allows us to traverse the superconductor-to-insulator transition (SIT) in extremely fine doping steps, Δx≈0.00008. We have measured the Hall resistivity (ρ H ) as a function of temperature down to 300 mK in magnetic fields up to 9 T. At very low temperatures, ρ H shows an erratic behavior, jumps and fluctuations exceeding 100%, hysteresis, and memory effects, indicating that the insulating ground state is a charge-cluster glass (CCG). Furthermore, based on the phase diagram depicted in our experiment, we propose a unified picture to account for the anomalous electric transport in the vicinity of the SIT, suggesting that the CCG is in fact a disordered and glassy version of the charge density wave.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Characterization of PIPS detectors for measurement of radioxenon

The International Monitoring System arm of the Comprehensive Nuclear-Test-Ban Treaty Organization utilizes sampling of atmospheric radioxenon to scan the world for nuclear testing events. Current designs utilized in the field involve plastic scintillator cells run in coincidence with Sodium Iodide (NaI) or High Purity Germanium (HPGe) detectors. The use of plastic scintillators as electron detectors exhibit some issues in comparison to other materials. Silicon detectors are analyzed as an alternative to plastic scintillators for beta detection based on their higher energy resolution and lowered memory effect. A radioxenon detection setup was created with the intent of measuring radioxenon samples using coincidence counting between silicon and NaI detectors as well as silicon and HPGe. Finally, the absolute efficiency of both setups is calculated and compared.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2019

Automotive Li-Ion Batteries: Current Status and Future Perspectives

Lithium-ion batteries (LIBs) are currently the most suitable energy storage device for powering electric vehicles (EVs) owing to their attractive properties including high energy efficiency, lack of memory effect, long cycle life, high energy density and high power density. These advantages allow them to be smaller and lighter than other conventional rechargeable batteries such as lead–acid batteries, nickel–cadmium batteries (Ni–Cd) and nickel–metal hydride batteries (Ni–MH). Modern EVs, however, still suffer from performance barriers (range, charging rate, lifetime, etc.) and technological barriers (high cost, safety, reliability, etc.), limiting their widespread adoption. Given these facts, this review sets the extensive market penetration of LIB-powered EVs as an ultimate objective and then discusses recent advances and challenges of electric automobiles, mainly focusing on critical element resources, present and future EV markets, and the cost and performance of LIBs. Finally, novel battery chemistries and technologies including high-energy electrode materials and all-solid-state batteries are also evaluated for their potential capabilities in next-generation long-range EVs.

25 ENERGY STORAGE↗
DOE OSTI2019

A eutectic dual-phase design towards superior mechanical properties of heusler-type ferromagnetic shape memory alloys

Heusler-type ferromagnetic shape memory alloys possess attractive multifunctional properties, including magnetic field induced shape memory effect, magnetoresistance and magnetocaloric effect, owing to the unique concurrent magnetic and martensitic transformations. However, these intermetallics generally exhibit intrinsic high brittleness and low strength, which severely impede their workability for processing and applicability in real use. In this study, we demonstrate a new grain refining strategy by means of eutectic solidification to improve the mechanical properties in Ni-Mn-Sn-Fe alloys. In a fully eutectic microstructure, the average γ lamellae thickness was refined to ~170 nm and the composite showed a compressive strength of 1950 MPa, ductility of 19.5%, Young’s Modulus of 38 GPa, pseudoelasticity of 3.2% and high mechanical cyclic stability. The high mechanical performance is attributed to the effect of departmentalization of the brittle Heusler alloy by the densely distributed γ phase fine lamellae in resisting crack propagation. The eutectic Heusler composite exhibited a metamagnetic phase transformation, with a magnetic entropy change of 10.2 J/kg·K and a refrigeration capacity of 168 J/kg in a field change of 5 T.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Correlation function induced by a generalized diffusion equation with the presence of a harmonic potential

An integro-differential diffusion equation with linear force, based on the continuous time random walk model, is considered. The equation generalizes the ordinary and fractional diffusion equations, which includes short, intermediate and long-time memory effects described by the waiting time probability density function. Analytical expression for the correlation function is obtained and analyzed, which can be used to describe, for instance, internal motions of proteins. The result shows that the generalized diffusion equation has a broad application and it may be used to describe different kinds of systems. - Highlights: • Calculation of the correlation function. • The correlation function is connected to the survival probability. • The model can be applied to the internal dynamics of proteins.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Geometric quantum discord and non-Markovianity of structured reservoirs

The reservoir memory effects can lead to information backflow and recurrence of the previously lost quantum correlations. We establish connections between the direction of information flow and variation of the geometric quantum discords (GQDs) measured respectively by the trace distance, the Hellinger distance, and the Bures distance for two qubits subjecting to the bosonic structured reservoirs, and unveil their dependence on a factor whose derivative signifies the (non-)Markovianity of the dynamics. By considering the reservoirs with Lorentzian and Ohmic-like spectra, we further demonstrated that the non-Markovianity induced by the backflow of information from the reservoirs to the system enhances the GQDs in most of the parameter regions. This highlights the potential of non-Markovianity as a resource for protecting the GQDs. -- Highlights: •Dependence of GQDs on a factor determined by spectrum of the structured reservoir. •Connection between the direction of information flow and variation of the GQDs. •Non-Markovianity with the backflow of information enhances GQDs in a wide region. •The GQDs are enhanced with the information loss in a very narrow region.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗