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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Refined spin-wave model and multimagnon bound states in Li 2 CuO 2

Here we report a study of the spin dynamics in the ferromagnetic chain compound Li 2 CuO 2 . Inelastic neutron scattering measurements allow for the spin Hamiltonian to be determined using a J 1 –J 2 XXZ-Heisenberg spin chain model with weak interchain interactions. The primary exchange parameters determined from our data are qualitatively consistent with those of Lorenz et al. [Europhys. Lett. 88, 37002 (2009)], and our data allow for the resolution of additional interchain exchange interactions. We also observe the formation of two- and, potentially, three-magnon bound states. The two-magnon bound state exists only in the magnetically ordered phase of this material, consistent with stabilization by the weak, Ising-like exchange anisotropy of the nearest-neighbor intrachain interaction. In contrast, the potential three-magnon state persists in a finite temperature regime above T N , indicating an unconventional character. Finally, our results establish Li 2 CuO 2 as an experimental platform for the study of exchange anisotropy-stabilized bound states in a ferromagnetic chain.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Ionic Polymers Under Dynamic Conditions

Combining neutron scattering tools and exascale molecular dynamics simulations, research was carried out to resolve the structure and motion of ionic polymers under dynamic conditions. Ionizable polymers constitute a key component in current and potential transformative lightweight energy generation and storage devices. However, the inherent segregation of these polymers to ionic clusters and non-ionic domains, or clusters, that on one hand enables their function, confines the dynamics of the polymer chains, leading to the formation of far-from equilibrium states. These non-equilibrium states morph under in situ conditions, affecting the performance-longevity-safety-cost foundation that underlines the use of these polymers. On route to controlling the assemblies of ionizable polymers into stable functional materials, the research focused on a) understanding the inherent confinement of the polymer chains by the ionic clusters and b) resolving of the response of these polymers to flow fields that are integral to the processing and function of these macromolecules.

36 MATERIALS SCIENCE↗
NASA NTRS1988

A spatial operator algebra for manipulator modeling and control

A powerful new spatial operator algebra for modeling, control, and trajectory design of manipulators is discussed along with its implementation in the Ada programming language. Applications of this algebra to robotics include an operator representation of the manipulator Jacobian matrix; the robot dynamical equations formulated in terms of the spatial algebra, showing the complete equivalence between the recursive Newton-Euler formulations to robot dynamics; the operator factorization and inversion of the manipulator mass matrix which immediately results in O(N) recursive forward dynamics algorithms; the joint accelerations of a manipulator due to a tip contact force; the recursive computation of the equivalent mass matrix as seen at the tip of a manipulator; and recursive forward dynamics of a closed chain system. Finally, additional applications and current research involving the use of the spatial operator algebra are discussed in general terms.

Rodriguez, G.↗
NASA NTRS1993

Parallel methods for dynamic simulation of multiple manipulator systems

In this paper, efficient dynamic simulation algorithms for a system of m manipulators, cooperating to manipulate a large load, are developed; their performance, using two possible forms of parallelism on a general-purpose parallel computer, is investigated. One form, temporal parallelism, is obtained with the use of parallel numerical integration methods. A speedup of 3.78 on four processors of CRAY Y-MP8 was achieved with a parallel four-point block predictor-corrector method for the simulation of a four manipulator system. These multi-point methods suffer from reduced accuracy, and when comparing these runs with a serial integration method, the speedup can be as low as 1.83 for simulations with the same accuracy. To regain the performance lost due to accuracy problems, a second form of parallelism is employed. Spatial parallelism allows most of the dynamics of each manipulator chain to be computed simultaneously. Used exclusively in the four processor case, this form of parallelism in conjunction with a serial integration method results in a speedup of 3.1 on four processors over the best serial method. In cases where there are either more processors available or fewer chains in the system, the multi-point parallel integration methods are still advantageous despite the reduced accuracy because both forms of parallelism can then combine to generate more parallel tasks and achieve greater effective speedups. This paper also includes results for these cases.

Mcmillan, Scott↗
NASA NTRS1996

Dynamics of Granular Materials

Granular materials exhibit a rich variety of dynamical behavior, much of which is poorly understood. Fractal-like stress chains, convection, a variety of wave dynamics, including waves which resemble capillary waves, l/f noise, and fractional Brownian motion provide examples. Work beginning at Duke will focus on gravity driven convection, mixing and gravitational collapse. Although granular materials consist of collections of interacting particles, there are important differences between the dynamics of a collections of grains and the dynamics of a collections of molecules. In particular, the ergodic hypothesis is generally invalid for granular materials, so that ordinary statistical physics does not apply. In the absence of a steady energy input, granular materials undergo a rapid collapse which is strongly influenced by the presence of gravity. Fluctuations on laboratory scales in such quantities as the stress can be very large-as much as an order of magnitude greater than the mean.

Behringer, Robert P.↗
NASA NTRS2012

Using Markov Models of Fault Growth Physics and Environmental Stresses to Optimize Control Actions

A generalized Markov chain representation of fault dynamics is presented for the case that available modeling of fault growth physics and future environmental stresses can be represented by two independent stochastic process models. A contrived but representatively challenging example will be presented and analyzed, in which uncertainty in the modeling of fault growth physics is represented by a uniformly distributed dice throwing process, and a discrete random walk is used to represent uncertain modeling of future exogenous loading demands to be placed on the system. A finite horizon dynamic programming algorithm is used to solve for an optimal control policy over a finite time window for the case that stochastic models representing physics of failure and future environmental stresses are known, and the states of both stochastic processes are observable by implemented control routines. The fundamental limitations of optimization performed in the presence of uncertain modeling information are examined by comparing the outcomes obtained from simulations of an optimizing control policy with the outcomes that would be achievable if all modeling uncertainties were removed from the system.

Bole, Brian↗
DOE OSTI2025

Breakdown of superdiffusion in perturbed quantum integrable spin chains and ladders

Superdiffusive transport with dynamical exponent z=3/2 has been firmly established at finite temperature for a class of integrable systems with a non-Abelian global symmetry G. On the inclusion of integrability-breaking perturbations, diffusive transport with z=2 is generically expected to hold in the limit of late time. Recent studies of the classical Haldane-Ishimori-Skylanin model have found that perturbations that preserve the global symmetry lead to a much slower time scale for the onset of diffusion, albeit with uncertainty over the exact scaling exponent. That is, for perturbations of strength λ, the characteristic timescale for diffusion goes as t*∼λ−α for some α. Using large-scale matrix product state simulations, we investigate this behavior for perturbations to the canonical quantum model showing superdiffusion: the S=1/2 quantum Heisenberg chain. We consider a ladder configuration and look at various perturbations that either break or preserve the SU(2) symmetry, leading to scaling exponents consistent with those observed in one classical study [McCarthy , Phys. Rev. B 110, L180301 (2024)2469-995010.1103/PhysRevB.110.L180301]: α=2 for symmetry-breaking terms and α=6 for symmetry-preserving terms. We also consider perturbations from another integrable point of the ladder model with G=SU(4) and find consistent results. Finally, we consider a generalization to an SU(3) ladder and find that the α=6 scaling appears to be universal across superdiffusive systems when the perturbations preserve the non-Abelian symmetry G.

Wang, Kevin↗
NASA NTRS1972

An analysis of general chain systems

A general analysis of dynamic systems consisting of connected rigid bodies is presented. The number of bodies and their manner of connection is arbitrary so long as no closed loops are formed. The analysis represents a dynamic finite element method, which is computer-oriented and designed so that nonworking, interval constraint forces are automatically eliminated. The method is based upon Lagrange's form of d'Alembert's principle. Shifter matrix transformations are used with the geometrical aspects of the analysis. The method is illustrated with a space manipulator.

Passerello, C. E.↗
DOE OSTI2021

Complex Relationship between Side-Chain Polarity, Conductivity, and Thermal Stability in Molecularly Doped Conjugated Polymers

Molecularly doped conjugated polymers with polar side chains are an emerging class of conducting materials exhibiting enhanced and thermally stable conductivity. In this work, we study the electronic conductivity (σ) and the corresponding thermal stability of two polythiophene derivatives comprising oligoethylene glycol side chains: one having oxygen attached to the thiophene ring (poly(3-(methoxyethoxyethoxy)thiophene) (P3MEET)) and the other having a methylene spacer between the oxygen and the thiophene ring (poly(3-(methoxyethoxyethoxymethyl)thiophene) (P3MEEMT)). Thin films were vapor-doped with fluorinated derivatives of tetracyanoquinodimethane (FnTCNQ, n = 4, 2, 1) to determine the role of dopant strength (electron affinity) in maximum achievable σ. Specifically, when vapor doping with F 4 TCNQ, P3MEET achieved a substantially higher σ of 37.1 ± 10.1 S/cm compared to a σ of 0.82 ± 0.06 S/cm for P3MEEMT. Structural characterization using a combination of X-ray and optical spectroscopy reveals that the higher degree of conformational order of polymer chains in the amorphous domain upon doping with F 4 TCNQ in P3MEET is a major contributing factor for the higher σ of P3MEET. Additionally, vapor-doped P3MEET exhibited superior thermal stability compared to P3MEEMT, highlighting that the presence of polar side chains alone does not ensure higher thermal stability. Molecular dynamics simulations indicate that the dopant–side-chain nonbond energy is lower in the P3MEET:F 4 TCNQ mixture, suggesting more favorable dopant–side-chain interaction, which is a factor in improving the thermal stability of a polymer/dopant pair. Our results reveal that additional factors such as polymer ionization energy and side-chain–dopant interaction should be taken into account for the design of thermally stable, highly conductive polymers.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Decay rates of almost strong modes in Floquet spin chains beyond Fermi's Golden Rule

The stability and dynamics of almost strong zero and π modes in weakly nonintegrable Floquet spin chains are investigated. Such modes can also be viewed as localized Majorana modes at the edge of a topological superconductor. Perturbation theory in the strength of integrability breaking interaction J z is employed to estimate the decay rates of these modes, and compared to decay rates obtained from exact diagonalization. Here, the structure of the perturbation theory and thus the lifetime of the modes is governed by the conservation of quasienergy modulo 2π/T, where T is the period of the Floquet system. If there are 4n – 1 bulk excitations whose quasienergies add up to zero (or π/T for a π mode), one obtains a decay channel of the Majorana mode with a decay rate proportional to $J$$^{2n}_{z}$. Thus the lifetime is sensitively controlled by the width of the single-particle Floquet bands. For regimes where the decay rates are quadratic in J z , an analytic expression for the decay rate in terms of an infinite temperature autocorrelation function of the integrable model is derived, and shown to agree well with exact diagonalization.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Chain conformations and phase separation in polymer solutions with varying solvent quality

Molecular dynamics simulations are used to investigate the conformations of a single polymer chain, represented by the Kremer-Grest bead-spring model, in a solution with a Lennard-Jones liquid as the solvent when the interaction strength between the polymer and solvent is varied. Results show that when the polymer-solvent interaction is unfavorable, the chain collapses as one would expect in a poor solvent. For more attractive polymer-solvent interactions, the solvent quality improves and the chain is increasingly solvated and exhibits ideal and then swollen conformations. However, as the polymer-solvent interaction strength is increased further to be more than about twice the strength of the polymer-polymer and solvent-solvent interactions, the chain exhibits an unexpected collapsing behavior. Correspondingly, for strong polymer-solvent attractions, phase separation is observed in the solutions of multiple chains. These results indicate that the solvent becomes effectively poor again at very attractive polymer-solvent interactions. Nonetheless, the mechanism of chain collapsing and phase separation in this limit differs from the case with a poor solvent rendered by unfavorable polymer-solvent interactions. In the latter, the solvent is excluded from the domain of the collapsed chains while in the former, the solvent is still present in the pervaded volume of a collapsed chain or in the polymer-rich domain that phase separates from the pure solvent. Finally, in the limit of strong polymer-solvent attractions, the solvent behaves as a glue to stick monomers together, causing a single chain to collapse and multiple chains to aggregate and phase separate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Spectroscopic Signatures of MQ-Resins in Silicone Elastomers

Polysiloxane elastomers have a large application space due to their versatile cross-linking chemistry and highly tunable physical and mechanical properties. One approach for improving the mechanical integrity of commercial polysiloxane “silicone” elastomers while maintaining their optical transparency is the addition of small, silicone-resin molecules to the network. However, both the poly(dimethylsiloxane) (PDMS) network and the silicone-resin particles have an amorphous structure and complex chemistry, which makes the characterization of their structural properties and segmental network dynamics difficult. Here, we report the synthesis and characterization of a series of model silicone networks modified with a specific class of silicone-resin known as MQ-resin using Raman and advanced nuclear magnetic resonance (NMR) spectroscopy methods. Raman spectroscopy was successfully used to quantify the contribution of the MQ-resin to the network, to determine the type of MQ-resin present in the network, and to investigate the completeness of the network cross-linking reaction. Furthermore, solid-state and 1H double-quantum (DQ) NMR spectroscopies were used not only as a detection method for the MQ-resins but also to quantify changes in the segmental dynamics of the network as a function of MQ-resin concentration. The combination of Raman and NMR spectroscopies describes a series of samples where the MQ-resin particles and PDMS chains maintain their independent segmental dynamics up to high concentrations of MQ-resins (40–50% MQ), where the physical properties of the resin dominate the physical properties of the overall network. The results from our spectroscopic analyses are consistent with the results from macroscopic characterization techniques such as solvent uptake and mechanical testing. The spectroscopic insights into the structure–property relationships of PDMS-MQ composites presented in this study are a valuable tool not only for the synthesis and reverse engineering of future generations of commercial silicone elastomers but also for understanding the mechanisms of aging and degradation over the material lifetime.

36 MATERIALS SCIENCE↗
NASA NTRS2004

[Using Molecular Simulations to Understand Complex Nanoscale Dynamic Phenomena in Polymer Solutions]

The first half of the project concentrated on molecular simulation studies of the translocation of model molecules for single-stranded DNA through a nanosized pore. This has resulted in the publication, Translocation of a polymer chain across a nanopore: A Brownian dynamics simulation study, by Pu Tian and Grant D. Smith, JOURNAL OF CHEMICAL PHYSICS VOLUME 119, NUMBER 21 1 DECEMBER 2003, which is attached to this report. In this work we carried out Brownian dynamics simulation studies of the translocation of single polymer chains across a nanosized pore under the driving of an applied field (chemical potential gradient) designed to mimic an electrostatic field. The translocation process can be either dominated by the entropic barrier resulted from restricted motion of flexible polymer chains or by applied forces (or chemical gradient). We focused on the latter case in our studies. Calculation of radius of gyration of the translocating chain at the two opposite sides of the wall shows that the polymer chains are not in equilibrium during the translocation process. Despite this fact, our results show that the one-dimensional diffusion and the nucleation model provide an excellent description of the dependence of average translocation time on the chemical potential gradients, the polymer chain length and the solvent viscosity. In good agreement with experimental results and theoretical predictions, the translocation time distribution of our simple model shows strong non-Gaussian characteristics. It is observed that even for this simple tube-like pore geometry, more than one peak of translocation time distribution can be generated for proper pore diameter and applied field strengths. Both repulsive Weeks-Chandler-Anderson and attractive Lennard-Jones polymer-nanopore interaction were studied. Attraction facilitates the translocation process by shortening the total translocation time and dramatically improve the capturing of polymer chain. The width of the translocation time distribution was found to decrease with increasing temperature, increasing field strength, and decreasing pore diameter.

Smith, Grant↗
DOE OSTI2022

Dissipative Floquet Dynamics: from Steady State to Measurement Induced Criticality in Trapped-ion Chains

Quantum systems evolving unitarily and subject to quantum measurements exhibit various types of non-equilibrium phase transitions, arising from the competition between unitary evolution and measurements. Dissipative phase transitions in steady states of time-independent Liouvillians and measurement induced phase transitions at the level of quantum trajectories are two primary examples of such transitions. Investigating a many-body spin system subject to periodic resetting measurements, we argue that many-body dissipative Floquet dynamics provides a natural framework to analyze both types of transitions. We show that a dissipative phase transition between a ferromagnetic ordered phase and a paramagnetic disordered phase emerges for long-range systems as a function of measurement probabilities. A measurement induced transition of the entanglement entropy between volume law scaling and sub-volume law scaling is also present, and is distinct from the ordering transition. The two phases correspond to an error-correcting and a quantum-Zeno regimes, respectively. The ferromagnetic phase is lost for short range interactions, while the volume law phase of the entanglement is enhanced. An analysis of multifractal properties of wave function in Hilbert space provides a common perspective on both types of transitions in the system. Our findings are immediately relevant to trapped ion experiments, for which we detail a blueprint proposal based on currently available platforms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Power-Law Entanglement and Hilbert Space Fragmentation in Nonreciprocal Quantum Circuits

Quantum circuits utilizing measurement to evolve a quantum wave function offer a new and rich playground to engineer unconventional entanglement dynamics. Here, in this work, we introduce a hybrid, nonreciprocal setup featuring a quantum circuit, whose updates are conditioned on the state of a classical dynamical agent. In our example the circuit is represented by a Majorana quantum chain controlled by a classical N-state Potts chain undergoing pair flips. The local orientation of the classical spins controls whether randomly drawn local measurements on the quantum chain are allowed or not. This imposes a dynamical kinetic constraint on the entanglement growth, described by the transfer matrix of an N-colored loop model. It yields an equivalent description of the circuit by an SU(N)-symmetric Temperley-Lieb Hamiltonian or by a kinetically constrained surface growth model for an N-component height field. For N = 2, we find a diffusive growth of the half-chain entanglement toward a stationary profile S(L) ~ L 1/2 for L sites. For N ≥ 3, the kinetic constraints impose Hilbert space fragmentation, yielding subdiffusive growth toward S(L) ~ L 0.57 . This showcases how the control by a classical dynamical agent can enrich the entanglement dynamics in quantum circuits, paving a route toward novel entanglement dynamics in nonreciprocal hybrid circuit architectures.

1-dimensional spin chains↗
DOE OSTI2021

One-directional polarization transport in electron/nuclear spin chains with loss and gain

Understanding the joint dynamics of electron and nuclear spins is central to core concepts in solid-state magnetic resonance such as spin-lattice relaxation and dynamic nuclear polarization, but a generalization that capitalizes on competing polarization loss and gain channels is still lacking. Here, we study theoretically the non-Hermitian dynamics of hybrid electron/nuclear spin systems in the simultaneous presence of electron spin pumping and spin-lattice relaxation. Focusing on periodic, one-dimensional chains, we find that, by adjusting the electron spin pumping to a critical level, it is possible to steer the flow of nuclear polarization to create site-dependent distributions where either end of the array polarizes in opposite ways, irrespective of the initial state. By contrast, we show that ring-like patterns—where the limit nuclear polarization is uniform—exhibit a non-decaying, externally driven nuclear spin current. Interestingly, cyclic magnetic field modulation can render these processes largely robust to defects in the chain, a response featuring some interesting similarities—and differences—with recent findings in other non-Hermitian physical platforms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

QuYBE - An Algebraic Compiler for Quantum Circuit Compression

QuYBE is an open-source algebraic compiler for the compression of quantum circuits. It has been applied for the efficient simulation of the Heisenberg Hamiltonian on quantum computers. Currently, it can simulate the time dynamics of one-dimensional chains. It includes modules to generate the quantum circuits for the above as well as produce the compressed circuits, which are independent of the time step. It utilizes the Yang-Baxter equation (YBE) to perform the compression. QuYBE enables users to seamlessly design, execute, and analyze the time dynamics of the Heisenberg Hamiltonian on quantum computers. QuYBE is the first step toward making the YBE technique available to a broader community of scientists from multiple domains. The QuYBE compiler is available at https://github.com/ZichangHe/QuYBE.

Gulania, Sahil↗
DOE OSTI2022

Battery Energy Storage Scenario Analyses Using the Lithium-Ion Battery Resource Assessment (LIBRA) Model

Meeting aggressive carbon emission goals will entail widespread deployment of renewable sources of electricity. Because these sources are variable, there is a need to develop scalable energy storage technologies. The U.S. Department of Energy is supporting efforts to increase U.S. manufacturing and recycling capabilities for LIBs and to decrease costs of stationary storage batteries. Many factors influence the domestic manufacturing and cost of stationary storage batteries, including availability of critical raw materials (lithium, cobalt, and nickel), competition from various demand sectors (consumer electronics, vehicles, and battery energy storage), resource recovery (recycling), government policies, and learning in the industry, among other factors. Understanding how these factors interact and identifying synergies and bottlenecks is important for developing effective strategies for the LIB stationary energy storage system. We developed the Lithium-Ion Battery Resource Analysis (LIBRA) model as a tool to help stakeholders better understand the following types of questions: What are the roles of R&D, industrial learning, and scaling of demand in lowering the cost of battery energy storage system production? How do the intersections between the EV and stationary storage sectors affect the battery supply chain? For various stationary storage and EV penetration scenarios, what volumes of critical materials might be required and what role can resource recovery play? What does expected demand for both EVs and stationary storage portend for mineral resources and overall mineral scarcity? The LIBRA model is developed using a System dynamics (SD) modeling approach to represent interactions across the segments of the battery materials supply chain. System dynamics models can capture the complex interactions and feedback between the various system components that influence supply and demand. The LIBRA model is comprised of several interacting modules that represent specific portions of the LIB supply chain. The model tracks the buildout of the domestic LIB industry over time (2020 - 2050) and in the context of competing demands for raw materials, recycling, and markets for LIBs. The LIBRA model represents major systemic feedback loops and delays across the supply chain. This report provides a complete documentation for the LIBRA model, including model assumptions, data, scenario analysis results, and sensitivity analysis of the model's input space.

25 ENERGY STORAGE↗