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DOE OSTI2025

Enhanced Interfacial Bonding of Graft Copolymers

To understand how thermoplastic welding strength can be tuned through chemical modifications and macromolecular topology, we combined coarse-grained molecular dynamics (MD) simulations with experimental validation. Our simulations examined the diffusion dynamics of both linear and graft polymers across representative interfaces, revealing that diffusion-controlled interdigitation follows a power law, with the exponent decreasing from 0.34 to 0.11 as grafting density increases from 7.5 to 196% (with side chains grafted to both sides of a monomer unit). The addition of side chains enhances welding efficiency, as dense bottlebrush polymers with high grafting density reach maximum rupture strength faster than linear polymers. However, their saturated rupture strength is lower. This observation is subsequently corroborated by experimental lap-shear tests comparing linear polyethylene with octene grafted polyethylene elastomers. Our MD simulations show that unlike linear polymers, where backbone entanglements dominate, the grafted side chains introduce mechanisms in addition to entanglement dilution. The rapid interdigitation of side chains creates a dense mesh of entropic van der Waals contacts, which can also enhance the film welding. Furthermore, our MD simulations reveal a brittle rupture behavior in linear and comb-like (mildly grafted) polymers, while bottlebrush (densely grafted) polymers display elastomeric behavior with a pronounced stress plateau prior to fracture. Our simulations deconvolute the influence of polymer topology on deformation behavior. The rate of polymer deformation becomes lower than the applied strain rate prior to rupture, and the onset of this deviation is progressively delayed from linear to bottlebrush polymers. This trend highlights the critical role of molecular architecture in governing the mechanical response. In conclusion, these results provide deeper insight into the underlying welding mechanisms of topological polymers and present a potential approach for mitigating the interface anisotropy that is inherent in advanced manufacturing techniques such as fused filament fabrication.

graft copolymers↗

DOE OSTI2026

Dynamic crushing of metal lattice metamaterials: Shock mode diagrams and transition to topology-independent compaction regime

Additively manufactured lattice metamaterials offer design versatility in strength and energy absorption and provide an additional degree of freedom through the selection of the lattice topology. Under quasistatic loading, the unit cell structure can strongly affect the stiffness, yield, and post-yield behavior, but whether and to what degree the effect of lattice topology persists into dynamic loading scenarios, up to the compaction shock regime, has not been established. LLNL’ s ALE3D hydrocode was used to perform a computational investigation of dynamic loading in multiple lattice types, including the gyroid, octet, Schwarz D, and rhombic dodecahedron, under impact velocities from 0.25 to 2.25 km/s. Shock Hugoniots for each lattice topology are generated and compared, suggesting that above a critical velocity, distinctions between architectures may not persevere and compacted lattices behave similarly. Here, to investigate the transition between topology-dependent quasistatic compression and the topology-independent regime above the critical velocity, a one-dimensional elastic-linear hardening plasticity-densified solid (E-LHP-DS) shock model for lattice materials was developed that relies upon confined compression to link the quasistatic and shock mechanics. Unlike similar works, the model does not assume rigid behavior prior to yield or locking behavior at densification, allowing a richer exploration of lattice mechanics. With only six parameters, the analytical model simultaneously fit quasistatic confined compression simulations for relative densities 0.1 $≤ \bar{ρ} ≤$ 0.9 and predicted dynamic compaction behavior to traverse several distinct shock modes, each defined by a critical impact speed (equivalently, critical stresses). Comparing the numerical results to the one-dimensional E-LHP-DS shock model predictions suggests that the topology-independence under strong shocks is linked to the onset of densification, which can be predicted based on quasistatic confined compression results.

Cellular material↗

DOE OSTI2023

Tailoring planar slip to achieve pure metal-like ductility in body-centred-cubic multi-principal element alloys

Uniform tensile ductility (UTD) is crucial for the forming/machining capabilities of structural materials. Normally, planar-slip induced narrow deformation bands localize the plastic strains and hence hamper UTD, particularly in body-centred-cubic (bcc) multi-principal element high-entropy alloys (HEAs), which generally exhibit early necking (UTD < 5%). Here we demonstrate a strategy to tailor the planar-slip bands in a Ti-Zr-V-Nb-Al bcc HEA, achieving a 25% UTD together with nearly 50% elongation-to-failure (approaching a ductile elemental metal), while offering gigapascal yield strength. The HEA composition is designed not only to enhance the B2-like local chemical order (LCO), seeding sites to disperse planar slip, but also to generate excess lattice distortion upon deformation-induced LCO destruction, which promotes elastic strains and dislocation debris to cause dynamic hardening. Further, this encourages second-generation planar-slip bands to branch out from first-generation bands, effectively spreading the plastic flow to permeate the sample volume. Moreover, the profuse bands frequently intersect to sustain adequate work-hardening rate (WHR) to large strains. Our strategy showcases the tuning of plastic flow dynamics that turns an otherwise-undesirable deformation mode to our advantage, enabling an unusual synergy of yield strength and UTD for bcc HEAs.

36 MATERIALS SCIENCE↗

NASA NTRS2014

Physical and Dynamical Linkages Between Lightning Jumps and Storm Conceptual Models

The presence and rates of total lightning are both correlated to and physically dependent upon storm updraft strength, mixed phase precipitation volume and the size of the charging zone. The updraft modulates the ingredients necessary for electrification within a thunderstorm, while the updraft also plays a critical role in the development of severe and hazardous weather. Therefore utilizing this relationship, the monitoring of lightning rates and jumps provides an additional piece of information on the evolution of a thunderstorm, more often than not, at higher temporal resolution than current operational radar systems. This correlation is the basis for the total lightning jump algorithm that has been developed in recent years. Currently, the lightning jump algorithm is being tested in two separate but important efforts. Schultz et al. (2014; this conference) is exploring the transition of the algorithm from its research based formulation to a fully objective algorithm that includes storm tracking, Geostationary Lightning Mapper (GLM) Proxy data and the lightning jump algorithm. Chronis et al. (2014) provides context for the transition to current operational forecasting using lightning mapping array based products. However, what remains is an end-to-end physical and dynamical basis for coupling total lightning flash rates to severe storm manifestation, so the forecaster has a reason beyond simple correlation to utilize the lightning jump algorithm within their severe storm conceptual models. Therefore, the physical basis for the lightning jump algorithm in relation to severe storm dynamics and microphysics is a key component that must be further explored. Many radar studies have examined flash rates and their relationship to updraft strength, updraft volume, precipitation-sized ice mass, etc.; however, their relationship specifically to lightning jumps is fragmented within the literature. Thus the goal of this study is to use multiple Doppler and polarimetric radar techniques to resolve the physical and dynamical storm characteristics specifically around the time of the lightning jump. This information will help forecasters anticipate lightning jump occurrence, or even be of use to determine future characteristics of a given storm (e.g., development of a mesocyclone, downdraft, or hail signature on radar), providing additional lead time/confidence in the severe storm warning paradigm.

Schultz, Christopher J.↗

NASA NTRS2014

Physical and Dynamical Linkages between Lightning Jumps and Storm Conceptual Models

The presence and rates of total lightning are both correlated to and physically dependent upon storm updraft strength, mixed phase precipitation volume and the size of the charging zone. The updraft modulates the ingredients necessary for electrification within a thunderstorm, while the updraft also plays a critical role in the development of severe and hazardous weather. Therefore utilizing this relationship, the monitoring of lightning rates and jumps provides an additional piece of information on the evolution of a thunderstorm, more often than not, at higher temporal resolution than current operational radar systems. This correlation is the basis for the total lightning jump algorithm that has been developed in recent years. Currently, the lightning jump algorithm is being tested in two separate but important efforts. Schultz et al. (2014; this conference) is exploring the transition of the algorithm from its research based formulation to a fully objective algorithm that includes storm tracking, Geostationary Lightning Mapper (GLM) Proxy data and the lightning jump algorithm. Chronis et al. (2014; this conference) provides context for the transition to current operational forecasting using lightning mapping array based products. However, what remains is an end-to-end physical and dynamical basis for coupling total lightning flash rates to severe storm manifestation, so the forecaster has a reason beyond simple correlation to utilize the lightning jump algorithm within their severe storm conceptual models. Therefore, the physical basis for the lightning jump algorithm in relation to severe storm dynamics and microphysics is a key component that must be further explored. Many radar studies have examined flash rates and their relationship to updraft strength, updraft volume, precipitation-sized ice mass, etc.; however, their relationship specifically to lightning jumps is fragmented within the literature. Thus the goal of this study is to use multiple Doppler and polarimetric radar techniques to resolve the physical and dynamical storm characteristics specifically around the time of the lightning jump. This information will help forecasters anticipate lightning jump occurrence, or even be of use to determine future characteristics of a given storm (e.g., development of a mesocyclone, downdraft, or hail signature on radar), providing additional lead time/confidence in the severe storm warning paradigm.

Schultz, Christopher J.↗

DOE OSTI2025

Improving Projections of Antarctic Ice Sheet Contribution to Sea‐Level Change Through 2300 by Capturing Gravitational, Rotational, and Deformational Effects

Ice-mass change induces regionally varying patterns of sea-level change due to gravitational, rotational, and deformational (GRD) effects, which in turn influence marine-based ice stability in Antarctica. For improved projection of the Antarctic Ice Sheet (AIS), there is a need for including GRD effects in modeling and improving understanding of basin-by-basin sensitivity of ice evolution to GRD effects under a range of climate scenarios. We couple a high-resolution, higher-order ice-sheet model with a 1D global sea-level model that fully captures GRD effects, and simulate ice evolution in Antarctica under the Ice Sheet Model Intercomparison Project for CMIP6 experiments. We perform two sets of coupled simulations incorporating 1D Maxwell solid Earth structure suitable for West and East Antarctica and show that the Amundsen Sea Embayment (ASE) in West Antarctica has the highest sensitivity to GRD effects—in high-emission scenarios, grounding-line retreat accelerates by hundreds of kilometers by 2300 without GRD effects, but GRD effects delay this retreat on a timescale of decades. However, we find that delay times do not show a clear relationship to the strength of climate forcing alone. Furthermore, GRD effects can influence ice-sheet dynamics more than the choice of climate model for a given emissions scenario. In contrast, East Antarctica exhibits minimal sensitivity to GRD effects throughout the study period. These findings underscore the critical role of GRD effects in shaping future West AIS evolution, highlighting the importance of constraining the regional 3D Earth structure and bed topography in West Antarctica, particularly the ASE.

58 GEOSCIENCES↗

DOE OSTI2024

Cavity-modified molecular dipole switching dynamics

Polaritonic states, which are formed by resonances between a molecular excitation and the photonic mode of a cavity, have a number of useful properties that offer new routes to control molecular photochemistry using electric fields. To provide a theoretical description of how polaritonic states affect the real-time electron dynamics in molecules, a new method is described where the effects of strong light–molecule coupling are implemented using real-time electronic structure theory. The coupling between the molecular electronic states and the cavity is described by the Pauli–Fierz Hamiltonian, and transitions between polaritonic states are induced via an external time-dependent electric field using time-dependent configuration interaction (TDCI) theory, producing quantum electrodynamics TDCI (QED-TDCI). This method is used to study laser-induced ultrafast charge transfer and dipole-switching dynamics of the LiCN molecule inside a cavity. The increase in cavity coupling strength is found to have a significant impact on the energies and transition dipole moments of the molecule–cavity system. The convergence of the polaritonic state energies as a function of the number of included electronic and photonic basis states is discussed.

Chemistry↗

DOE OSTI2024

Molecular dynamics studies of knotted polymers

Molecular dynamics calculations have been used to explore the influence of knots on the strength of a polymer strand. In particular, the mechanism of breaking 31, 41, 51, and 52 prime knots has been studied using two very different models to represent the polymer: (1) the generic coarse-grained (CG) bead model of polymer physics and (2) a state-of-the-art machine learned atomistic neural network (NN) potential for polyethylene derived from electronic structure calculations. While there is a broad overall agreement between the results on the influence of the pulling rate on chain rupture based on the CG and atomistic NN models, for the simple 31 and 41 knots, significant differences are found for the more complex 51 and 52 knots. Notably, in the latter case, the NN model more frequently predicts that these knots can break not only at the crossings at the entrance/exit but also at one of the central crossing points. The relative smoothness of the CG potential energy surface also leads to stabilization of tighter knots compared to the more realistic NN model.

DelloStritto, Mark (ORCID:0000000206785860)↗

DOE OSTI2020

Weakly coupled alternating S = 1 2 chains in the distorted honeycomb lattice compound Na 2 Cu 2 TeO 6

Spin- 1 2 chains with alternating antiferromagnetic (AF) and ferromagnetic (FM) couplings exhibit quantum entanglement as the integer-spin Haldane chains and might be similarly utilized for quantum computations. Such alternating AF-FM chains have been proposed to be realized in the distorted honeycomb lattice compound Na 2 Cu 2 TeO 6 , but to confirm this picture a comprehensive understanding of the exchange interactions including terms outside of the idealized model is required. Here, we employ neutron scattering to study the spin dynamics in Na 2 Cu 2 TeO 6 and accurately determine the coupling strengths through the random phase approximation and density functional theory approaches. We find the AF and FM intrachain couplings are the dominant terms in the spin Hamiltonian, while the interchain couplings are AF but perturbative. This hierarchy in the coupling strengths and the alternating signs of the intrachain couplings can be understood through their different exchange paths. Our results establish Na 2 Cu 2 TeO 6 as a weakly coupled alternating AF-FM chain compound and reveal the robustness of the gapped ground state in alternating chains under weak interchain couplings.

1-dimensional spin chains↗

DOE OSTI2021

Role of Equilibrium Fluctuations in Light-Induced Order

Engineering novel states of matter with light is at the forefront of materials research. An intensely studied direction is to realize broken-symmetry phases that are “hidden” under equilibrium conditions but can be unleashed by an ultrashort laser pulse. Despite a plethora of experimental discoveries, the nature of these orders and how they transiently appear remain unclear. To this end, we investigate a nonequilibrium charge density wave (CDW) in rare-earth tritellurides, which is suppressed in equilibrium but emerges after photoexcitation. Using a pump-pump-probe protocol implemented in ultrafast electron diffraction, we demonstrate that the light-induced CDW consists solely of order parameter fluctuations, which bear striking similarities to critical fluctuations in equilibrium despite differences in the length scale. By calculating the dynamics of CDW fluctuations in a nonperturbative model, we further show that the strength of the light-induced order is governed by the amplitude of equilibrium fluctuations. Overall, these findings highlight photoinduced fluctuations as an important ingredient for the emergence of transient orders out of equilibrium. Our results further suggest that materials with strong fluctuations in equilibrium are promising platforms to host hidden orders after laser excitation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2026

Sodium Chemistry Assessment and Initiation of Sodium Exposure Experiment on A709 Commercial Heats and LPBF 316H SS

This report documents sodium chemistry characterization and the initiation of forced‑convection sodium exposure experiments for two structural materials for sodium‑cooled fast reactors (SFRs): Alloy 709 (solution‑annealed and with an additional 775 °C/10 h precipitation treatment) and laser powder bed fusion (LPBF) 316H stainless steel tensile specimens printed with an as‑built surface condition. The sodium exposure experiment was conducted in a forced‑convection sodium loop with two vessels operated at 550 °C and 600 °C, and a cold trap maintained at <130 °C. Carbon activity in sodium was quantified using a nickel‑foil equilibration method. Initial post‑exposure evaluation after ~1,000 h indicates negligible thickness change for Alloy 709 and a small but measurable mass decrease. To isolate thermal effects from sodium effects, parallel thermal‑aging experiments were performed on Alloy 709 at 550 °C and 600 °C. Baseline tensile tests at room temperature, 550 °C, and 600 °C show expected reduction in strength with increasing temperature and serration tensile curves at elevated temperatures, consistent with dynamic strain aging. After 3,000 h thermal aging, Alloy 709 exhibits modest strengthening and reduced ductility at 550 °C. Together, these results establish the loop chemistry conditions and provide the initial corrosion and mechanical property results for ongoing long‑duration sodium exposure of Alloy 709 and LPBF 316H stainless steel.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS1978

Using tools for verification, documentation and testing

Methodologies are discussed on four of the major approaches to program upgrading -- namely dynamic testing, symbolic execution, formal verification and static analysis. The different patterns of strengths, weaknesses and applications of these approaches are shown. It is demonstrated that these patterns are in many ways complementary, offering the hope that they can be coordinated and unified into a single comprehensive program testing and verification system capable of performing a diverse and useful variety of error detection, verification and documentation functions.

Osterweil, L. J.↗

NASA NTRS1986

Impact and residual fatigue behavior of ARALL and AS6/5245 composite materials

Aramide fiber reinforced aluminum laminates (ARALL) represent a cross between resin matrix composites and metals. The purpose of this study was to evaluate the impact sensitivity of this concept. Two types of ARALL (7075 aluminum prestrained and 2024 aluminum not prestrained) were tested through static indentation and the results compared to sheet 2024-T3 and 7075-T6 aluminum alloys. A state-of-the-art composite (AS6/5245) was also tested and compared to the ARALL. Further, the two types of ARALL material and the composite were dynamically impacted at two energy levels and fatigue tested to determine residual fatigue strength. Both forms of the ARALL material had worse impact resistance than monolithic sheet aluminum. The ARALL material made with 2024-T3 aluminum had better impact resistance than did the laminates made with 7075-T6 aluminum. The ARALL materials are at least equal to the composite material in impact damage resistance and are better for impact detection. The composite material has higher residual fatigue strength after impact than the ARALL material and is 25 percent lighter. The prestraining of the ARALL greatly reduces the fatigue growth of impact damage.

Johnson, W. S.↗

NASA NTRS1988

Laser velocimeter and total pressure measurements in circular-to-rectangular transition ducts

A comprehensive set of total pressure and three-component laser velocimetry (LV) data were obtained within two circular-to-rectangular transition ducts at low subsonic speeds. This set of reference data was acquired for use in identifying secondary flow mechanisms and for assessing the accuracy of computational procedures for calculating such flows. Data were obtained at the inlet and exit planes of an aspect ratio three duct having a length-to-diameter ratio of one (AR310) and an aspect ratio six duct having a length-to-diameter ratio of three (AR630). Each duct was unseparated throughout its transition section. It is therefore concluded that secondary flows can play an important part in the fluid dynamics of transition ducts and needs to be addressed in computational analysis. The strength of the secondary flows depends on both the aspect ratio and relative axial duct length.

Patrick, William P.↗

NASA NTRS1991

Intelligent Computerized Training System

Intelligent computer-aided training system gives trainees same experience gained from best on-the-job training. Automated system designed to emulate behavior of experienced teacher devoting full time and attention to training novice. Proposes challenging training scenarios, monitors and evaluates trainee's actions, makes meaningful comments in response to errors, reponds to requests for information, gives hints when appropriate, and remembers strengths and weaknesses so it designs suitable exercises. Used to train flight-dynamics officers in deploying satellites from Space Shuttle. Adapted to training for variety of tasks and situations, simply by modifying one or at most two of its five modules. Helps to ensure continuous supply of trained specialists despite scarcity of experienced and skilled human trainers.

Wang, Lui↗

NASA NTRS1992

Crossing shock wave turbulent boundary layer interactions - Variable angle and shock generator length geometry effects at Mach 3

By comparing the detailed wall static pressure distributions for 9 inch and 11 inch long fins generating a crossing shock configuration at M = 2.93, the high resolution results of the 9 inch fins are shown to be free of exit effects. Analysis of the static pressure profiles have delineated the limited regions where the single fin results are valid. The characteristics of the complex interaction, with varying shock wave strength, have been described. The data provide a critical test for computational fluid dynamics which, in its initial phase, has performed poorly in predicting the measured wall static pressure distributions.

Bogdonoff, S. M.↗

NASA NTRS1993

Solar Nebula Magnetohydrodynamic Dynamos: Kinematic Theory, Dynamical Constraints, and Magnetic Transport of Angular Momentum

A hydromagnetic dynamo provides the best mechanism for contemporaneously producing magnetic fields in a turbulent solar nebula. We investigate the solar nebula in the framework of a steady-state accretion disk model and establish the criteria for a viable nebular dynamo. We have found that typically a magnetic gap exists in the nebula, the region where the degree of ionization is too small for the magnetic field to couple to the gas. The location and width of this gap depend on the particular model; the supposition is that gaps cover different parts of the nebula at different evolutionary stages. We have found, from several dynamical constraints, that the generated magnetic field is likely to saturate at a strength equal to equipartition with the kinetic energy of turbulence. Maxwell stress arising from a large-scale magnetic field may significantly influence nebular structure, and Maxwell stress due to small-scale fields can actually dominate other stresses in the inner parts of the nebula. We also argue that the bulk of nebular gas, within the scale height from the midplane, is stable against Balbus-Hawley instability.

Stepinski, Tomasz F.↗

NASA NTRS2001

Properties and Radial Trends of Coronal Mass Ejecta and Their Associated Shocks Observed by Ulysses in the Ecliptic Plane

In this paper, magnetic and plasma measurements are used to analyze 17 interplanetary coronal mass ejections (CMEs) identified by Ulysses during its in-ecliptic passage to Jupiter. We focus on the expansion characteristics of these CMEs (as inferred from the time rate of change of the velocity profiles through the CMEs) and the properties of 14 forward shocks unambiguously associated with these CMEs. We highlight radial trends from 1 to 5.4 AU. Our results indicate that the CMEs are generally expanding at all heliocentric distances. With regard to the shocks preceding these ejecta, we note the following: (1) There is a clear tendency for the shock speed (in the upstream frame of reference) to decrease with increasing heliocentric distance as the CMEs transfer momentum to the ambient solar wind and slow down; (2) 86% of the shock fronts are oriented in the ecliptic plane such that their normals point westward (i.e., in the direction of planetary motion about the Sun), (3) 86% of the shocks are propagating toward the heliographic equator; and (4) no clear trend was found in the strength of the shocks versus heliocentric distance. These results are interpreted using simple dynamical arguments and are supported by fluid and magnetohydrodynamic (MHD) simulations.

Riley, Pete↗