Search NASA⌕ Search

SEARCH · Search NASA

Results for “STRONG INTERACTIONS”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Mixtures of octanol and an ionic liquid: Structure and transport

Ionic liquids (ILs) with long alkyl substituents are amphiphilic, which leads to a bicontinuous liquid structure. The strongly interacting anionic and cationic head groups form a long range charge network, with the hydrocarbon tails forming a nonpolar domain. Such nonpolar domains have been shown to dissolve a variety of neutral organic solvents. In mixtures of ILs with solvents the neutral organic molecules residing in the nonpolar domains experience different environments and friction from the charged cations and anions. Thus, the neutral molecules diffuse much faster than predicted by hydrodynamic scaling using the average viscosity of the mixture. Here, we report studies on the structure and transport properties of mixtures of 1-octanol with the IL trihexyltetradecylphosphonium bis(trifluoromethylsulfonyl)imide (P 6,6,6,14 + /NTf 2 – ). The majority of the atom fraction in the P 6,6,6,14 + cation comprises four hydrocarbon substituents. The unique amphiphilic nature of ILs with the P 6,6,6,14 + cation makes 1-octanol fully miscible with the IL at ambient temperatures. X-ray scattering experiments show that the IL structure persists in the mixtures for 1-octanol mole fractions as large as x oct = 0.90. The self-diffusion coefficients of the three molecular species in the mixtures were measured by NMR experiments. The self-diffusion of the P 6,6,6,14 + cation is well described by the Stokes–Einstein equation, while the diffusivity of the NTf 2 – anion is slightly lower than the hydrodynamic prediction. The measured diffusivities of octanol in these mixtures are 1.3–4 times higher than the hydrodynamic predictions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

From predicting to learning dissipation from pair correlations of active liquids

Active systems, which are driven out of equilibrium by local non-conservative forces, can adopt unique behaviors and configurations. Towards designing such materials, an important challenge is to precisely connect the static structure of active systems to the dissipation of energy induced by the local driving. Here, we use tools from liquid-state theories and machine learning to take on these challenges. We first demonstrate analytically for an isotropic active matter system that dissipation and pair correlations are closely related when driving forces behave like an active temperature. We then extend a nonequilibrium mean-field framework for predicting these pair correlations which, unlike most existing approaches, is applicable even for strongly interacting particles and far from equilibrium, to predict dissipation in these systems. Based on this theory, we reveal analytically a robust relation between dissipation and structure which holds even as the system approaches a nonequilibrium phase transition. Finally, we construct a neural network which maps static configurations of particles to their dissipation rate without any prior knowledge of the underlying dynamics. Furthermore, our results open novel perspectives on the interplay between dissipation and organization out-of-equilibrium.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

A physics-constrained neural network for multiphase flows

The present study develops a physics-constrained neural network (PCNN) to predict sequential patterns and motions of multiphase flows (MPFs), which includes strong interactions among various fluid phases. To predict the order parameters, which locate individual phases in the future time, a neural network (NN) is applied to quickly infer the dynamics of the phases by encoding observations. The multiphase consistent and conservative boundedness mapping algorithm (MCBOM) is next implemented to correct the predicted order parameters. This enforces the predicted order parameters to strictly satisfy the mass conservation, the summation of the volume fractions of the phases to be unity, the consistency of reduction, and the boundedness of the order parameters. Then, the density of the fluid mixture is updated from the corrected order parameters. Finally, the velocity in the future time is predicted by another NN with the same network structure, but the conservation of momentum is included in the loss function to shrink the parameter space. The proposed PCNN for MPFs sequentially performs (NN)-(MCBOM)-(NN), which avoids nonphysical behaviors of the order parameters, accelerates the convergence, and requires fewer data to make predictions. Numerical experiments demonstrate that the proposed PCNN is capable of predicting MPFs effectively.

Mechanics↗
DOE OSTI2023

Non-perturbative many-body treatment of molecular magnets

Molecular magnets have received significant attention because of their potential applications in quantum information and quantum computing. A delicate balance of electron correlation, spin–orbit coupling (SOC), ligand field splitting, and other effects produces a persistent magnetic moment within each molecular magnet unit. The discovery and design of molecular magnets with improved functionalities would be greatly aided by accurate computations. However, the competition among the different effects poses a challenge for theoretical treatments. Electron correlation plays a central role since d- or f-element ions, which provide the magnetic states in molecular magnets, often require explicit many-body treatments. SOC, which expands the dimensionality of the Hilbert space, can also lead to non-perturbative effects in the presence of strong interaction. Furthermore, molecular magnets are large, with tens of atoms in even the smallest systems. We show how an ab initio treatment of molecular magnets can be achieved with auxiliary-field quantum Monte Carlo, in which electron correlation, SOC, and material specificity are included accurately and on an equal footing. Furthermore, the approach is demonstrated by an application to compute the zero-field splitting of a locally linear Co 2+ complex.

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

Ion dynamics in hexagonal boron nitride ionogel electrolytes

Ionogel electrolytes incorporating exfoliated hexagonal boron nitride (hBN) nanoplatelets are promising materials for next-generation energy storage systems. However, detailed understanding of their ion transport properties at the molecular level remains limited. This study employs diffusion and relaxation nuclear magnetic resonance (NMR) techniques, including fast-field cycling (FFC) NMR, to investigate the dynamics of ionic species in hBN-ionogels. By spanning a broad frequency range from 30 kHz using FFC NMR to high-field NMR (500–800 MHz), we reveal distinct relaxation mechanisms governing ion dynamics in ionogels with and without lithium salts. Our results highlight the role of hBN in modulating molecular rotation and translational motion, significantly affecting 1 H and 19 F relaxation profiles. The presence of Li + alters the dynamic behavior in ionogels, enhancing anion mobility at the interface. Notably, 7 Li relaxation reveals strong interactions with the hBN surface that cannot be detected by diffusion NMR. Furthermore, these findings underscore the importance of spanning a broad frequency range in NMR studies of ionogels and provide critical insights into optimizing their design as novel electrolytes.

Electrolytes↗
DOE OSTI2025

Ice sculpting: An artificial spin ice Tutorial on controlling microstate and geometry for magnonics and neuromorphic computing

Artificial spin ice, arrays of strongly interacting nanomagnets, are complex magnetic systems with many emergent properties, rich microstate spaces, intrinsic physical memory, high-frequency dynamics in the GHz range, and compatibility with a broad range of measurement approaches. This Tutorial article aims to provide the foundational knowledge needed to understand, design, develop, and improve the dynamic properties of artificial spin ice. Special emphasis is placed on introducing the theory of micromagnetics, which describes the complex dynamics within these systems, along with their design, fabrication methods, and standard measurement and control techniques. The article begins with a review of the historical background, introducing the underlying physical phenomena and interactions that govern artificial spin ice. We then explore the standard experimental techniques used to prepare the microstate space of the nanomagnetic array and to characterize magnetization dynamics, both in artificial spin ice and more broadly in ferromagnetic materials. Finally, we introduce the basics of neuromorphic computing applied to the case of artificial spin ice systems with a goal to help researchers new to the field grasp these exciting new developments.

Sultana, Rawnak [Univ. of Delaware, Newark, DE (Un↗
DOE OSTI2025

Control simulations of many-body quantum systems by a synergism of discrete real-time learning and optimal control theory

We present a self-consistent algorithm for optimal control simulations of many-body quantum systems. The algorithm features a two-step synergism that combines discrete real-time machine learning (DRTL) with Quantum Optimal Control Theory (QOCT) using the time-dependent Schrödinger equation. Specifically, in step (1), DRTL is employed to identify a compact working space (i.e., the important portion of the Hilbert space) for the time evolution of the many-body quantum system in the presence of a control field (i.e., the initial or previously updated field), and in step (2), QOCT utilizes the DRTL-determined working space to find a newly updated control field for a chosen objective. Steps 1 and 2 are iterated until a self-consistent control objective value is reached such that the resulting optimal control field yields the same targeted objective value when the corresponding working space is systematically enlarged. Furthermore, to demonstrate this two-step self-consistent DRTL-QOCT synergistic algorithm, we perform optimal control simulations of strongly interacting 1D as well as 2D Heisenberg spin systems. In both scenarios, only a single spin (at the left end site for 1D and the upper left corner site for 2D) is driven by the time-dependent control fields to create an excitation at the opposite site as the target. It is found that, starting from all spin-down zero excitation states, the synergistic method is able to identify working spaces and convergence of the desired controlled dynamics with just a few iterations of the overall algorithm. In the cases studied, the dimensionality of the working space scales only quasi-linearly with the number of spins.

Artificial neural networks↗
DOE OSTI2025

Key Factors in Semi-Generic Coarse-Grained Modeling of Solid Polymer Electrolytes

Given the long length and time scales of interest and strong interactions present in solid polymer electrolytes, coarse-grained molecular models can be useful in understanding the molecular basis of their structure and transport properties. Rather than representing atoms individually, coarse-grained models use beads representing groups of atoms, making the system simpler and more efficient. Generic coarse-grained models, that are not built based on matching a particular atomistic system, can provide insight into the important physical considerations that apply across different chemical systems, though it can be unclear how to best match to experimental systems and capture relevant experimental behaviors with as simple of a model as possible. Here, we build on generic bead-spring models, but use stiff angle potentials, set different bead properties for different polymer types, and include additional ion parameters, creating a semi-generic coarse-grained model that can map more specifically to polymers and copolymers with different chain architectures, component glass transition temperatures, and ion solvation behaviors. We set most parameters with basic homopolymer data such as glass transition temperatures, Kuhn length, density, and dielectric constant, with further adjustment based on data from the polymer electrolyte system. We specifically model polystyrene-block-poly(oligo-oxyethylene methyl ether methacrylate) (PS-b-POEM) with lithium triflate salt, considering the POEM to be made of a poly(methylmethacrylate) backbone with poly(ethylene oxide) side chains. Solvation of ions is accounted for by additional polymer-ion interactions of the form -S/r4, plus additional lithium-polymer Lennard-Jones interactions. We find these potentials have different effects and discuss strategies for setting these parameters.

Zhang, Yuanhao↗
DOE OSTI2015

Defect tolerance and the effect of structural inhomogeneity in plasmonic DNA-nanoparticle superlattices

Significance Materials constructed with metal nanoparticles interact strongly with light, enabling functions such as tunable color, molecular sensors, and light-based electronics. These materials, however, are often imperfect; nanoparticles vary in their size, shape, and surface morphology, which can affect the quality of their arrangement as well as their properties. We use DNA to synthesize precisely controlled crystalline arrangements of gold nanoparticles and survey how a variety of structural inhomogeneities affects their optical properties. The results reported herein identify specific metal nanoparticle-based materials whose optical properties are either sensitive or insensitive to inhomogeneity.

36 MATERIALS SCIENCE↗
DOE OSTI2019

High-performance all-solid-state batteries enabled by salt bonding to perovskite in poly(ethylene oxide)

Flexible and low-cost poly(ethylene oxide) (PEO)-based electrolytes are promising for all-solid-state Li-metal batteries because of their compatibility with a metallic lithium anode. However, the low room-temperature Li-ion conductivity of PEO solid electrolytes and severe lithium-dendrite growth limit their application in high-energy Li-metal batteries. Here we prepared a PEO/perovskite Li 3/8 Sr 7/16 Ta 3/4 Zr 1/4 O 3 composite electrolyte with a Li-ion conductivity of 5.4 × 10 −5 and 3.5 × 10 −4 S cm −1 at 25 and 45 °C, respectively; the strong interaction between the F − of TFSI − (bis-trifluoromethanesulfonimide) and the surface Ta 5+ of the perovskite improves the Li-ion transport at the PEO/perovskite interface. A symmetric Li/composite electrolyte/Li cell shows an excellent cyclability at a high current density up to 0.6 mA cm −2 . A solid electrolyte interphase layer formed in situ between the metallic lithium anode and the composite electrolyte suppresses lithium-dendrite formation and growth. All-solid-state Li|LiFePO 4 and high-voltage Li|LiNi 0.8 Mn 0.1 Co 0.1 O 2 batteries with the composite electrolyte have an impressive performance with high Coulombic efficiencies, small overpotentials, and good cycling stability.

25 ENERGY STORAGE↗
DOE OSTI2020

Designing electrolytes with polymerlike glass-forming properties and fast ion transport at low temperatures

Significance Liquid electrolytes with thermophysical properties analogous to solid polymers, but with exceptional liquidlike ionic conductivities, are formed spontaneously when moderate amounts (≤1 M) of inorganic salts coordinate strongly with small molecules in a conventional aprotic solvent. Specifically, we report that electrolytes composed of the cyclic liquid ether, dioxolane (DOL), and containing the simple salt LiNO 3 are able to completely bypass the liquid → crystalline solid thermal transition, and to exhibit abnormally high bulk and interfacial ionic conductivities down to temperatures as low as −50 °C. Through physical, spectroscopic, and ion-transport measurements it is shown that strong interactions between LiNO 3 and DOL distort bonds in DOL, couple motions of individual solvent molecules, and lower the thermodynamic activity of the electrolyte.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Nonadiabatic coupling of the dynamical structure to the superconductivity in YSr 2 Cu 2.75 Mo 0.25 O 7.54 and Sr 2 CuO 3.3

A crucial issue in cuprates is the extent and mechanism of the coupling of the lattice to the electrons and the superconductivity. Here we report Cu K edge extended X-ray absorption fine structure measurements elucidating the internal quantum tunneling polaron (iqtp) component of the dynamical structure in two heavily overdoped superconducting cuprate compounds, tetragonal YSr 2 Cu 2.75 Mo 0.25 O 7.54 with superconducting critical temperature, T c = 84 K and hole density p = 0.3 to 0.5 per planar Cu, and the tetragonal phase of Sr 2 CuO 3.3 with T c = 95 K and p = 0.6. In YSr 2 Cu 2.75 Mo 0.25 O 7.54 changes in the Cu-apical O two-site distribution reflect a sequential renormalization of the double-well potential of this site beginning at T c , with the energy difference between the two minima increasing by ~6 meV between T c and 52 K. Sr 2 CuO 3.3 undergoes a radically larger transformation at T c , >1-Å displacements of the apical O atoms. The principal feature of the dynamical structure underlying these transformations is the strongly anharmonic oscillation of the apical O atoms in a double-well potential that results in the observation of two distinct O sites whose Cu–O distances indicate different bonding modes and valence-charge distributions. The coupling of the superconductivity to the iqtp that originates in this nonadiabatic coupling between the electrons and lattice demonstrates an important role for the dynamical structure whereby pairing occurs even in a system where displacements of the atoms that are part of the transition are sufficiently large to alter the Fermi surface. The synchronization and dynamic coherence of the iqtps resulting from the strong interactions within a crystal would be expected to influence this process.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Unnuclear physics: Conformal symmetry in nuclear reactions

Significance Symmetry plays a key role in modern physics as a guiding principle for fundamental theories of nature. We use the nonrelativistic conformal symmetry to predict universal energy spectra of final states in reactions of quantum particles at vastly different length scales. Our work extends Georgi’s “unparticle” proposal to nonrelativistic spin-1/2 fermions in the unitary regime of strong interactions. These systems form so-called unparticles, which behave characteristically different from normal particles. They can be engineered with ultracold atoms and occur naturally in nuclear reactions with multiple neutrons—a situation we dub “unnuclear physics.” We present the general scenario of unnuclear physics, apply it to identify unnuclei in nuclear reactions, and highlight the opportunity to measure unnuclei at radioactive beam facilities.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Coherent detection of hidden spin–lattice coupling in a van der Waals antiferromagnet

Strong interactions between different degrees of freedom lead to exotic phases of matter with complex order parameters and emergent collective excitations. Conventional techniques, such as scattering and transport, probe the amplitudes of these excitations, but they are typically insensitive to phase. Therefore, novel methods with phase sensitivity are required to understand ground states with phase modulations and interactions that couple to the phase of collective modes. Here, by performing phase-resolved coherent phonon spectroscopy (CPS), we reveal a hidden spin–lattice coupling in a vdW antiferromagnet FePS 3 that eluded other phase-insensitive conventional probes, such as Raman and X-ray scattering. With comparative analysis and analytical calculations, we directly show that the magnetic order in FePS 3 selectively couples to the trigonal distortions through partially filled t 2 g orbitals. This magnetoelastic coupling is linear in magnetic order and lattice parameters, rendering these distortions inaccessible to inelastic scattering techniques. Our results not only capture the elusive spin–lattice coupling in FePS 3 but also establish phase-resolved CPS as a tool to investigate hidden interactions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Multiscale fatigue crack initiation in hierarchical additively manufactured alloys

Bioinspired hierarchical microstructures offer a route toward engineered fatigue resistance in additively manufactured alloys. However, it remains unclear how discrete structural constituents independently govern damage accumulation, particularly during the critical fatigue initiation regime where short cracks strongly interact with local microstructure. Here, we investigate multiscale fatigue initiation in a dual-phase, nanolamellar AlCoCrFeNi 2.1 high-entropy alloy. By comparing microscale specimens that isolate the nanolamellar structure against macroscale specimens containing the full melt-pool architecture, we identify size-dependent fatigue initiation mechanisms. We find that failure is dictated by nanolamellar interfaces at the microscale, whereas mesoscale melt pool boundaries serve to initiate fatigue at the macroscale. This mechanistic shift is accompanied by a transition from macroscale quasi-brittle failure to microscale plasticity-driven crack extension. Our results provide a physical framework for understanding how structural hierarchy governs the transition from discrete microstructural deformation to continuum fatigue fracture behavior, informing the design of damage-tolerant, additively manufactured alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Simulating water adsorption in metal–organic frameworks with open metal sites using the 12-6-4 Lennard–Jones potential

Metal-organic frameworks (MOFs) with coordinatively unsaturated open metal sites (OMSs) are promising sorbent materials in atmospheric water harvesting (AWH) systems at low relative humidity (RH) due to their strong interactions with water molecules. However, accurate computational modelling of water adsorption in those materials are challenging, as standard force fields (FFs) based on the 12-6 Lennard-Jones (L-J) potential cannot properly describe the water-OMS interactions. In biomolecular simulations, the 12-6-4 L-J potential has been successfully used to model metal ion-water interactions in which the extra 1/r 4 -term is for charge-induced dipole electrostatics. In this work, we adopted this strategy and used the 12-6-4 L-J potential to model water-OMS interactions in MOFs for low RH AWH applications. Notably, without any modifications, the parameters used for aqueous metal ions were able to greatly improve the accuracy in predicting water adsorption isotherms in MOF-74, which highlights the simplicity and transferability of this method.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

RED SUPERGIANTS AS COSMIC ABUNDANCE PROBES: THE FIRST DIRECT METALLICITY DETERMINATION OF NGC 4038 IN THE ANTENNAE

We present a direct determination of the stellar metallicity in the close pair galaxy NGC 4038 (D = 20 Mpc) based on the quantitative analysis of moderate-resolution KMOS/Very Large Telescope spectra of three super star clusters. The method adopted in our analysis has been developed and optimized to measure accurate metallicities from atomic lines in the J-band of single red supergiant (RSG) or RSG-dominated star clusters. Hence, our metallicity measurements are not affected by the biases and poorly understood systematics inherent to strong line H ii methods, which are routinely applied to massive data sets of galaxies. We find [Z] = +0.07 ± 0.03 and compare our measurements to H ii strong line calibrations. Our abundances and literature data suggest the presence of a flat metallicity gradient, which can be explained as redistribution of metal-rich gas following the strong interaction.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

PROPER MOTIONS OF THE OUTER KNOTS OF THE HH 80/81/80N RADIO-JET

The radio-knots of the Herbig–Haro (HH) 80/81/80N jet extend from the HH 80 object to the recently discovered Source 34 and has a total projected jet size of 10.3 pc, constituting the largest collimated radio-jet system known so far. It is powered by the bright infrared source IRAS 18162−2048 associated with a massive young stellar object. We report 6 cm JVLA observations that, compared with previous 6 cm VLA observations carried out in 1989, allow us to derive proper motions of the HH 80, HH 81, and HH 80N radio knots located about 2.5 pc away in projection from the powering source. For the first time, we measure proper motions of the optically obscured HH 80N object providing evidence that this knot, along with HH 81 and HH 80 are associated with the same radio-jet. We also confirm the presence of Source 34, located further north of HH 80N, previously proposed to belong to the jet.We derived that the tangential velocity of HH 80N is 260 km s{sup −1} and has a direction in agreement with the expected direction of a ballistic precessing jet. The HH 80 and HH 81 objects have tangential velocities of 350 and 220 km s{sup −1}, respectively, but their directions are somewhat deviated from the expected jet path. The velocities of the HH objects studied in this work are significantly lower than those derived for the radio knots of the jet close to the powering source (600–1400 km s{sup −1}) suggesting that the jet is slowing down due to a strong interaction with the ambient medium. As a result, since HH 80 and HH 81 are located near the edge of the cloud, the inhomogeneous and low density medium may contribute to skew the direction of their determined proper motions. The HH 80 and HH 80N emission at 6 cm is, at least in part, probably synchrotron radiation produced by relativistic electrons in a magnetic field of 1 mG. If these electrons are accelerated in a reverse adiabatic shock, we estimate a jet total density of ≲1000 cm{sup −3}. All of these features are consistent with a jet emanating from a high-mass protostar and make evident its capability of accelerating particles up to relativistic velocities.

79 ASTRONOMY AND ASTROPHYSICS↗