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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Elasticity-controlled jamming criticality in soft composite solids

Soft composite solids are made of inclusions dispersed within soft matrices. They are ubiquitous in nature and form the basis of many biological tissues. In the field of materials science, synthetic soft composites are promising candidates for building various engineering devices due to their highly programmable features. However, when the volume fraction of the inclusions increases, predicting the mechanical properties of these materials poses a significant challenge for the classical theories of composite mechanics. The difficulty arises from the inherently disordered, multi-scale interactions between the inclusions and the matrix. To address this challenge, we systematically investigated the mechanics of densely filled soft elastomers containing stiff microspheres. We experimentally demonstrate how the strain-stiffening response of the soft composites is governed by the critical scalings in the vicinity of a shear-jamming transition of the included particles. The proposed criticality framework quantitatively connects the overall mechanics of a soft composite with the elasticity of the matrix and the particles, and captures the diverse mechanical responses observed across a wide range of material parameters. The findings uncover a novel design paradigm of composite mechanics that relies on engineering the jamming properties of the embedded inclusions.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Bipartite mutual information in classical many-body dynamics

Information theoretic measures have helped to sharpen our understanding of many-body quantum states. As perhaps the most well-known example, the entanglement entropy (or more generally, the bipartite mutual information) has become a powerful tool for characterizing the dynamical growth of quantum correlations. By contrast, although computable, the bipartite mutual information (MI) is almost never explored in classical many particle systems; this owes in part to the fact that computing the MI requires keeping track of the evolution of the full probability distribution, a feat which is rarely done (or thought to be needed) in classical many-body simulations. Here, we utilize the MI to analyze the spreading of information in 1D elementary cellular automata (CA). Broadly speaking, we find that the behavior of the MI in these dynamical systems exhibits a few different types of scaling that roughly correspond to known CA universality classes. Of particular note is that we observe a set of automata for which the MI converges parametrically slowly to its thermodynamic value. We develop a microscopic understanding of this behavior by analyzing a two-species model of annihilating particles moving in opposite directions. Furthermore, our work suggests the possibility that information theoretic tools such as the MI might enable a more fine-grained characterization of classical many-body states and dynamics.

Cellular automata↗
DOE OSTI2022

Statics and dynamics of skyrmions interacting with disorder and nanostructures

Magnetic skyrmions are topologically stable nanoscale particlelike objects that were discovered in 2009. Since that time, intense research interest in the field has led to the identification of numerous compounds that support skyrmions over a range of conditions spanning from cryogenic to room temperatures. Skyrmions can be set into motion under various types of driving, and the combination of their size, stability, and dynamics makes them ideal candidates for numerous applications. At the same time, skyrmions represent a new class of system in which the energy scales of the skyrmion-skyrmion interactions, sample disorder, temperature, and drive can compete. A growing body of work indicates that the static and dynamic states of skyrmions can be influenced strongly by pinning or disorder in the sample; thus, an understanding of such effects is essential for the eventual use of skyrmions in applications. The current state of knowledge regarding individual skyrmions and skyrmion assemblies interacting with quenched disorder or pinning is reviewed. Additionally, the microscopic mechanisms for skyrmion pinning, including the repulsive and attractive interactions that can arise from impurities, grain boundaries, or nanostructures, are outlined. This is followed by descriptions of depinning phenomena, sliding states over disorder, the effect of pinning on the skyrmion Hall angle, the competition between thermal and pinning effects, the control of skyrmion motion using ordered potential landscapes such as one- or two-dimensional periodic asymmetric substrates, the creation of skyrmion diodes, and skyrmion ratchet effects. Highlighted are the distinctions arising from internal modes and the strong gyrotropic or Magnus forces that cause the dynamical states of skyrmions to differ from those of other systems with pinning, such as vortices in type-II superconductors, charge density waves, or colloidal particles. Throughout this review future directions and open questions related to the pinning and dynamics in skyrmion systems are also discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Unraveling Adsorbate-Induced Structural Evolution of Iron Carbide Nanoparticles

Iron carbide (Fe x C y ) nanoparticles (NPs) are promising candidates for replacing platinum group metals in industrial applications, such as high-temperature Fischer–Tropsch synthesis. However, due to their amorphous nature, characterization of the active sites has been challenging experimentally and computationally. Here, using a combined density functional theory (DFT), neural network interatomic potential-assisted global optimization, and ensemble learning study, we evaluate dynamic surface changes associated with syngas (H and CO) interactions. For this purpose, we have developed a general procedure that we use to model an experimentally relevant 270-atom Fe 182 C 88 NP using the neural network-assisted stochastic surface walk global optimization algorithm (SSW-NN). Once generated, the Fe 182 C 88 NP active sites and particle morphology are thoroughly characterized before the effects of syngas adsorbate interactions are explored by using DFT and molecular dynamics simulations. Lastly, we explore correlations between geometric and electronic features of the active sites and the adsorption of H (H ads ), using a regularized random forest machine learning algorithm. In doing so, we identified the Fe–C coordination number and p orbital occupancy as the most important descriptors affecting H ads . Furthermore, using a combined ML and quantum chemistry approach, our work demonstrates a general and efficient procedure for generating and probing complex surface phenomena on binary nanoparticles.

Adsorption↗
DOE OSTI2022

Multi-scale computer-aided design and photo-controlled macromolecular synthesis boosting uranium harvesting from seawater

By integrating multi-scale computational simulation with photo-regulated macromolecular synthesis, this study presents a new paradigm for smart design while customizing polymeric adsorbents for uranium harvesting from seawater. A dissipative particle dynamics (DPD) approach, combined with a molecular dynamics (MD) study, is performed to simulate the conformational dynamics and adsorption process of a model uranium grabber, i.e., PAO m -b-PPEGMA n , suggesting that the maximum adsorption capacity with atomic economy can be achieved with a preferred block ratio of 0.18. The designed polymers are synthesized using the PET-RAFT polymerization in a microfluidic platform, exhibiting a record high adsorption capacity of uranium (11.4 ± 1.2 mg/g) in real seawater within 28 days. This study offers an integrated perspective to quantitatively assess adsorption phenomena of polymers, bridging metal-ligand interactions at the molecular level with their spatial conformations at the mesoscopic level. The established protocol is generally adaptable for target-oriented development of more advanced polymers for broadened applications.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Strain-driven surface reconstruction and cation segregation in layered Li(Ni 1– x – y Mn x Co y )O 2 (NMC) cathode materials

The composition, structure and phase transformations occurring on cathode surfaces greatly affect the performance of Li-ion batteries. Li-Ion diffusion and surface–electrolyte interaction are two major phenomena that impact the capacity and cell impedance. The effects of surface reconstruction (SR) of cathode materials on the performance of Li-ion batteries are of current interest. However, the origin and evolution of the SR are still not well understood. In this work, density functional theory (DFT) calculations are used to investigate the processes taking place during surface segregation and reconstruction. Facet dependent segregation was found in Li(Ni 1– x – y Mn x Co y )O 2 (NMC) cathodes. Specifically, Co tends to segregate to the (104) surface of the primary particles within the transition metal layer, while Ni ions tend to segregate to the (012) surface in the Li layer, forming a SR. Experimental evidence shows the SR to be epitaxial with the bulk of the as-synthesized material, and the new SR phase is pinned to the NMC unit cell leading to a strained SR. Here, we demonstrate that strain can stabilize a spinel structure of the SR layers. Understanding the effects of surface strain opens a new avenue for the design of cathode materials with enhanced surface properties.

25 ENERGY STORAGE↗
DOE OSTI2025

SICAS, a new integrated divertor-SOL-pedestal-core framework for self-consistent modeling of ion and impurity transport in fusion devices

We present a new framework for core-edge integration studies named SICAS (SOLPS-ITER coupled to ASTRA-STRAHL) which enables high fidelity simulations of the core, edge, and divertor regions encompassing the transport of ions as well as the impurities through the entire plasma domain. SICAS handles the exchanging of the particle and power fluxes as well as transport coefficients to ensure consistency through the codes. An overlapping region is defined from the inside of the separatrix of the plasma to the SOLPS-ITER core boundary allowing for matching profiles and fluxes between the two codes for a self-consistent approach. The results presented here demonstrated the flexibility of SICAS to simulate different configurations, scenarios, divertor geometries, and plasma species with good agreement with DIII-D experimental data. This tool opens new possibilities in integrated modeling of fusion devices integrating all relevant phenomena in the core and the divertor plasmas. These capabilities are required for the interpretation of current experiments as well as the design of new devices.

core-edge integration↗
DOE OSTI2024

Protorheology in practice: Avoiding misinterpretation

Protorheology is the paradigm that any observed flow or deformation is a chance to infer quantitative rheological properties. While this creates many opportunities for insight, there is significant risk of misunderstanding the physics involved, e.g. misinterpreting a liquid as a solid or mistaking viscous flow time as viscoelastic relaxation time. We describe these and other potential mistakes, use case studies to show how serious the problems can be, and contrast misinterpretations with correct approaches and interpretations. Some issues are especially important with materials involving colloidal particles and flows involving surface tension. Whether the reader is making inference from a tilted vial, time-lapse gravity-driven flow, a bounce test, die swell, or any other protorheology observation, the examples here serve as a guide for avoiding bad data in protorheology.

42 ENGINEERING↗
DOE OSTI2024

Colloidal phenomena reflect the interplay between interfacial solution structure, interparticle forces, and dynamical response

The physical and chemical properties of colloidal systems are central to both natural and synthetic processes that enable a wide range of energy and environmental applications. These properties are an emergent outcome of the structure that colloidal systems adopt in response to the interplay of electrical, van der Waals, hydration, and steric forces coupled to the inherent fluctuations of the system. Here, in this study, we review the nature of those forces and show how variations in their relative importance lead to distinct free energy landscapes and consequent dynamic behaviors, illustrated for colloidal dispersions, nanocrystal superlattices, and mesocrystlline solids formed through oriented attachment. We end by discussing the challenges to future progress arising from the need to seamless couple from molecular to particle to ensemble scales.

42 ENGINEERING↗
DOE OSTI2021

Evidence of E × B staircase in HL-2A L-mode tokamak discharges

Theory and simulation suggest the existence of an E ×B staircase in the plasma core consisting of a series of nested m/n = 0/0 E×B shear layers that regulate turbulent transport across the layers together with mesoscale transport events occurring between them. Here, we show evidence for these phenomena in HL-2A L-mode discharges. Both high resolution electron cyclotron emission Te profiles and frequency modulated continuous wave reflectometer ne profiles show multiple gradient corrugations. The analysis of simultaneous poloidally and radially separated beam emission spectroscopy turbulent density fluctuation measurements over most of the minor radius of the plasma provides the evidence of eddy tilting and propagation direction reversals largely coincident with the profile corrugations, with long-range transport events occurring between these locations. The results provide significant additional evidence for the existence of an E × B staircase that influences particle and heat transport in L-mode discharges.

Liu, Wenbin (ORCID:0000000310424117)↗
DOE OSTI2025

Testing strong-field QED with the avalanche precursor

A two-beam high-power laser facility is essential for the study of one of the most captivating phenomena predicted by strong-field quantum electrodynamics (QED) and yet unobserved experimentally: the avalanche-type cascade. In such a cascade, the energy of intense laser light can be efficiently transformed into high-energy radiation and electron–positron pairs. The future 50-petawatt-scale laser facility NSF OPAL will provide unique opportunities for studying such strong-field QED effects, as it is designed to deliver two ultra-intense, tightly focused laser pulses onto the interaction point. In this work, we investigate the potential of such a facility for studying elementary particle and plasma dynamics deeply in the quantum radiation-dominated (RD) regime, and the generation of QED avalanches. With three-dimensional particle-in-cell simulations, we demonstrate that QED avalanche precursors can be reliably triggered under realistic laser parameters and layout (namely, focusing f/2, tilted optical axes, and non-ideal co-pointing) with the anticipated capabilities of NSF OPAL. We demonstrate that seed electrons can be efficiently injected into the laser focus by using targets of three types: a gas of heavy atoms, an overcritical plasma, and a thin foil. A strong positron and high-energy photon signal is generated in all cases. The cascade properties can be identified from the final particle distributions, which have a clear directional pattern. At increasing laser field intensity, such distributions provide signatures of the transition, first, to the RD interaction regime, and then to a QED avalanche. Our findings can also be used for designing related future experiments.

Lasers↗
DOE OSTI2022

State-of-the-art and review of condensation heat transfer for small modular reactor passive safety: Experimental studies

Here this study focused on state-of-the-art and review of condensation heat transfer for small modular reactors (SMR). Nuclear reactors adopt passive containment cooling systems (PCCS) for accident mitigation, containment integrity, and primarily to maintain the last barrier for radioactive particle release to the environment during and beyond design-basis accidents. However, improving the effectiveness of the PCCS is more critical for the SMR than for commercial reactors to ensure higher safety margins and compactness. In the PCCS of SMR, due to its smaller size containment, the filmwise condensation (FWC) is dominant. Therefore, this study emphasized the FWC. Earlier condensation studies for the PCCS did not make SMR the primary focus, so a critical review for formulating the state-of-the-art was necessary. Part-1 of this study covered the review of physics phenomena, previous experimental studies with a brief overview of associated test facilities and empirical correlations. This study identified a research gap with the condensation test data scaling relations by using the information and findings of the previous PCCS studies and applied them to the SMR system.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2022

Discovery of quantum phases in the Shastry-Sutherland compound SrCu 2 (BO 3 ) 2 under extreme conditions of field and pressure

The 2-dimensional layered oxide material SrCu 2 (BO 3 ) 2 , long studied as a realization of the Shastry-Sutherland spin topology, exhibits a range of intriguing physics as a function of both hydrostatic pressure and magnetic field, with a still debated intermediate plaquette phase appearing at approximately 20 kbar and a possible deconfined critical point at higher pressure. Here, we employ a tunnel diode oscillator (TDO) technique to probe the behavior in the combined extreme conditions of high pressure, high magnetic field, and low temperature. We reveal an extensive phase space consisting of multiple magnetic analogs of the elusive supersolid phase and a magnetization plateau. In particular, a 10 x 2 supersolid and a 1/5 plateau, identified by infinite Projected Entangled Pair States (iPEPS) calculations, are found to rely on the presence of both magnetic and non-magnetic particles in the sea of dimer singlets. These states are best understood as descendants of the full-plaquette phase, the leading candidate for the intermediate phase of SrCu 2 (BO 3 ) 2

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Magnetogenesis from early structure formation due to Yukawa forces

Yukawa interactions can mediate relatively long-range attractive forces between fermions in the early universe. Such a globally attractive interaction creates an instability that can result in the growth of structure in the affected species even during the radiation dominated era. The formation and collapse of fermionic microhalos can create hot fireballs at the sites of the collapsing halos which inject energy into the cosmic plasma. In this paper we study a new phenomena which can take place in such models. We show that the injected energy can be partially converted into primordial magnetic fields and we estimate the correlation scale and the power spectrum of these fields. We show that they may be the seeds of the observed astrophysical magnetic fields.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Study of Short-Range nuclear Correlations in light nuclei using the BeAGLE event generator

Nuclear dynamics at short distances among nucleons is one of the most outstanding phenomena in nuclear physics. Understanding the role of QCD in generating nuclear forces is important for uncovering the underlying physics of Short-Range Correlations (SRCs). In recent years, SRCs has been observed from light to heavy nuclei using fixed target experiments at Jefferson lab via high energy electron-nucleus scattering. In this talk, I will talk about the opportunity of studying SRCs using light nuclei with collider experiments, e.g., the Electron-Ion Collider (EIC). The experimental technique of studying the light nuclei can be based on exclusive processes with tagging final-state particles, in order to fully control the initial state of the target wavefunction. In particular, incoherent diffractive production of J/\psi J / ψ particle off deuteron will be presented. In addition, the spectral function in light nuclei has been recently modeled in the BeAGLE event generator, where the decay kinematics of the light nuclei and their influence on the very forward detector design at the EIC will be discussed.

Tu, Zhoudunming↗
DOE OSTI2024

Delineation of the impact on temporal behaviors of off-axis photoemission in an ultrafast electron microscope

Efforts to push the spatiotemporal imaging-resolution limits of femtosecond laser-driven ultrafast electron microscopes (UEMs) to the combined angstrom–fs range will benefit from stable sources capable of generating high bunch charges. Recent demonstrations of unconventional off-axis photoemitting geometries are promising, but connections to the observed onset of structural dynamics are yet to be established. Here we use the in-situ photoexcitation of coherent phonons to quantify the relative time-of-flight (r-TOF) of photoelectron packets generated from the Ni Wehnelt aperture and from a Ta cathode set-back from the aperture plane. We further support the UEM experiments with particle-tracing simulations of the precise electron-gun architecture and photoemitting geometries. In this way, we measure discernible shifts in electron-packet TOF of tens of picoseconds for the two photoemitting surfaces. Furthermore, these shifts arise from the impact that the Wehnelt-aperture off-axis orientation has on the electron-momentum distribution, which modifies both the collection efficiency and the temporal-packet distribution relative to on-axis emission. Future needs are identified; we expect this and other developments in UEM electron-gun configuration to expand the range of material phenomena that can be directly imaged on scales commensurate with fundamental structural dynamics.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

A kinetic model for pure electron plasma compression via the rotating wall technique

An approximate model for pure electron plasma compression is developed for the case where the rotating wall (RW) electric field couples to the ${E}\times{B}$rotation and axial bounce motion of the electrons. The key assumption in the model is that, throughout the compression, the plasma remains in a slowly evolving thermal equilibrium defined by the plasma temperature and angular momentum. Linearized drift kinetic theory is employed to derive an expression for torque exerted by the RW field on the plasma through coupling to the resonant plasma particles, and averaging is used to find the torque that both compresses and heats the plasma. The evolution equations for the angular velocity and temperature of the plasma include the compression and heating from the torque and cooling from cyclotron radiation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

A parallel discrete dislocation dynamics/kinetic Monte Carlo method to study non-conservative plastic processes

Non-conservative processes play a fundamental role in plasticity and are behind important macroscopic phenomena such as creep, dynamic strain aging, loop raft formation, etc. In the most general case, vacancy-induced dislocation climb is the operating unit mechanism. While dislocation/vacancy interactions have been modeled in the literature using a variety of methods, the approaches developed rely on continuum descriptions of both the vacancy population and its fluxes. However, there are numerous situations in physics where point defect populations display heterogeneous concentrations and/or non-smooth kinetics. Here, a kinetic Monte Carlo (kMC) approach for modeling vacancy transport in response to arbitrary stress fields is used. Vacancies are treated as point particles and are coupled to the dislocation substructure representing a deformed material via an advection term defined by the local stress gradients. The stress fields and the dislocation substructure are evolved using a discrete dislocation dynamics (DDD) module. To extend the coupled model to the treatment of large systems, we have implemented it in the massively-parallel DDD code ParaDiS. To avoid numerical incompatibilities associated with merging deterministic (DDD) and stochastic (kMC) integration algorithms, we cast the entire elasto-plastic-diffusive problem within a single stochastic framework, taking advantage of a parallel kMC algorithm to evolve the system as a single event-driven process. The large-scale implementation enables the study of the evolution of a variety of dislocation-defect scenarios governed by non-conservative transport kinetics. After carrying out an exhaustive numerical and computational analysis of our parallel algorithm, we show results that emphasize situations where inhomogeneous vacancy dynamics are of relevance, and compare discrete kinetics to continuum solutions for several cases.

36 MATERIALS SCIENCE↗