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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 325 records · Page 18
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DOE OSTI2022

Direct observation of a dynamical glass transition in a nanomagnetic artificial Hopfield network

Spin glasses, generally defined as disordered systems with randomized competing interactions, are a widely investigated complex system. Theoretical models describing spin glasses are broadly used in other complex systems, such as those describing brain function, error-correcting codes5 or stock-market dynamics. This wide interest in spin glasses provides strong motivation to generate an artificial spin glass within the framework of artificial spin ice systems. Here we present the experimental realization of an artificial spin glass consisting of dipolar coupled single-domain Ising-type nanomagnets arranged onto an interaction network that replicates the aspects of a Hopfield neural network. Using cryogenic X-ray photoemission electron microscopy (XPEEM), we performed temperature-dependent imaging of thermally driven moment fluctuations within these networks and observed characteristic features of a two-dimensional Ising spin glass. Specifically, the temperature dependence of the spin glass correlation function follows a power-law trend predicted from theoretical models on two-dimensional spin glasses. As a result, we observe clear signatures of the hard-to-observe rugged spin glass free energy in the form of sub-aging, out-of-equilibrium autocorrelations and a transition from stable to unstable dynamics.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Quantum disordered ground state in the triangular-lattice magnet NaRuO 2

It has long been hoped that spin liquid states might be observed in materials that realize the triangular lattice Hubbard model. However, weak spin-orbit coupling and other small perturbations often induce conventional spin freezing or magnetic ordering. Sufficiently strong spin-orbit coupling, however, can renormalize the electronic wave function and induce anisotropic exchange interactions that promote magnetic frustration. Here we show that the cooperative interplay of spin-orbit coupling and correlation effects in the triangular lattice magnet NaRuO 2 produces an inherently fluctuating magnetic ground state. Despite the presence of a charge gap, we find that low-temperature spin excitations generate a metal-like term in the specific heat and a continuum of excitations in neutron scattering, reminiscent of spin liquid states previously found in triangular lattice organic magnets. Further cooling produces a crossover into a different, highly disordered, spin state whose dynamic spin autocorrelation function reflects persistent fluctuations. Furthermore, these findings establish NaRuO 2 as a cousin to organic, Heisenberg spin liquid compounds with a low-temperature crossover in quantum disorder.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Developing and diagnosing climate change indicators of regional aerosol optical properties

Given the importance of aerosol particles to radiative transfer via aerosol-radiation interactions, a methodology for tracking and diagnosing causes of temporal changes in regional-scale aerosol populations is illustrated. The aerosol optical properties tracked include estimates of total columnar burden (aerosol optical depth, AOD), dominant size mode (Angstrom exponent, AE), and relative magnitude of radiation scattering versus absorption (single scattering albedo, SSA), along with metrics of the structure of the spatial field of these properties. Over well-defined regions of North America, there are generally negative temporal trends in mean and extreme AOD, and SSA. These are consistent with lower aerosol burdens and transition towards a relatively absorbing aerosol, driven primarily by declining sulfur dioxide emissions. Conversely, more remote regions are characterized by increasing mean and extreme AOD that is attributed to increased local wildfire emissions and long-range (transcontinental) transport. Regional and national reductions in anthropogenic emissions of aerosol precursors are leading to declining spatial autocorrelation in the aerosol fields and increased importance of local anthropogenic emissions in dictating aerosol burdens. However, synoptic types associated with high aerosol burdens are intensifying (becoming more warm and humid), and thus changes in synoptic meteorology may be offsetting aerosol burden reductions associated with emissions legislation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Predicting 1 H NMR relaxation in Gd 3+ -aqua using molecular dynamics simulations

Atomistic molecular dynamics simulations are used to predict 1 H NMR T 1 relaxation of water from paramagnetic Gd 3+ ions in solution at 25 °C. Simulations of the T 1 relaxivity dispersion function r 1 computed from the Gd 3+ – 1 H dipole–dipole autocorrelation function agree within ≃8% of measurements in the range f 0 ≃ 5 ↔ 500 MHz, without any adjustable parameters in the interpretation of the simulations, and without any relaxation models. Here the simulation results are discussed in the context of the Solomon-Bloembergen-Morgan inner-sphere relaxation model, and the Hwang-Freed outer-sphere relaxation model. Below f 0 ≲ 5 MHz, the simulation overestimates r 1 compared to measurements, which is used to estimate the zero-field electron-spin relaxation time. The simulations show potential for predicting r 1 at high frequencies in chelated Gd 3+ contrast-agents used for clinical MRI.

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

Role of solvation site segmental dynamics on ion transport in ethylene-oxide based side-chain polymer electrolytes

Ion conducting capability is often imparted to polymeric materials through short polyether side-chains, and yet the impact of this graft polymer architecture on ion solvation and conduction has not been fully explored. Here, we use a combination of impedance spectroscopy, vibrational spectroscopy, and atomistic molecular dynamics (MD) to compare the conductivity, ionic interactions, and polymer dynamics in a series of graft polyether electrolytes. We find that in poly[(oligo ethylene oxide)methyl ether methacrylate] (POEM), a widely used graft polymer electrolyte, the ionic conductivity drops more than an order of magnitude as the side-chain length is decreased from nine ethylene oxide (EO) units to three. This difference in conductivity is unexplained by differences in the calorimetric glass transition temperature (T g ), which varies only slightly with side-chain length. Furthermore, through vibrational spectroscopy and MD simulations we demonstrate that both linear and graft polyethers solvate Li⁺ ions effectively and dissociate them from large counterions, irrespective of side-chain length. Li⁺ ions do, however, show preferential solvation by EO units far from the methacrylate backbone. Similarly, EO units far from the backbone show enhanced segmental dynamics, while those near the immobile methacrylate group move substantially more slowly, as quantified by bond vector autocorrelation relaxation times. This heterogeneity in both ion solvation and local segmental relaxation explains variation in ion conductivity where material-averaged properties such as T g and number of free ions fail to do so. Importantly, the ionic conductivity is dictated primarily by the segmental mobility of the EO units which form effective solvation sites, rather than system-wide dynamics.

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

Layered structures of assembled imine-linked macrocycles and two-dimensional covalent organic frameworks give rise to prolonged exciton lifetimes

Ordered organic materials and assemblies have great potential to be tailored to have desirable properties for optoelectronic applications, such as long exciton lifetime and high directional exciton mobility. Framework materials, such as two-dimensional covalent organic frameworks (2D COFs), as well as their truncated macrocyclic analogues, are versatile platforms to organize functional aromatic systems into designed assemblies and robust materials. In this study we investigate the exciton dynamics in a 2D COF, its corresponding hexagonal macrocycle, and extended nanotubes comprised of stacked macrocycles. The excitonic behavior of these three systems provide an understanding of excitonic processes that occur in the plane of the covalently bonded 2D macromolecules and between layers of the nanotubes and 2D COF. The nanotube and analogous 2D COF exhibit longer excited-state lifetimes (~100 ps) compared to the individual, solvated macrocycles (<0.5 ps). These differences are attributed to the internal conversion facilitated by the internal motions of the imine linkages which are significantly reduced in the assembled macrocycles in the nanotube and 2D COF sheets in the layered structures. The exciton diffusion processes in the assembled nanotubes and 2D COF systems were characterized by the autocorrelations of the transition dipole moment of the excitons, giving the depolarization time constants for both systems to be ~1 ps. This work also reveals the anisotropic exciton dynamics related to the in-plane and inter-plane structural factors in these systems. These studies provide guidance for the design of future COF materials, where the longer excited state lifetimes imparted by assembly are beneficial for optoelectronic applications.

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

Thermal and concentration effects on 1 H NMR relaxation of Gd 3+ -aqua using MD simulations and measurements

We report gadolinium-based contrast agents are key in clinical MRI for enhancing the longitudinal NMR relativity (r 1 ) of hydrogen nuclei ( 1 H) in water and improving the contrast among different tissues. The importance of MRI in clinical practice cannot be gainsaid, yet the interpretation of MRI relies on models with severe assumptions, reflecting a poor understanding of the molecular-scale relaxation processes. In a step towards building a clearer understanding of the relaxation processes, here we investigate thermal and concentration effects on r 1 of the Gd 3+ -aqua complex using both semi-classical molecular dynamics (MD) simulations and measurements. We follow the MD simulation approach recently introduced by [Singer et al., Phys. Chem. Chem. Phys., 2021, 23, 20974], in which no NMR relaxation model or free-parameter is assumed to predict r 1 , thereby bringing new insights into the physics of r 1 on a molecular scale. We expand the autocorrelation function G(t) in terms of molecular modes and determine the thermal activation energies of the two largest modes, both of which are consistent with the range of literature values for rotational diffusion. We also determine the activation energies for translational diffusion and low-field electron-spin relaxation, both of which are consistent with the literature. Furthermore, we validate the MD simulations at human body temperature and concentrations of the paramagnetic ion used in clinical MRI, and we quantify the uncertainties in both simulations and measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Baryon acoustic oscillations in the Ly α forest of BOSS DR11 quasars

We report a detection of the baryon acousticoscillation (BAO) feature in the flux-correlation function of the Lyα forest of high-redshift quasars with a statistical significance of five standard deviations. The study uses 137,562 quasars in the redshift range 2.1 ≤ z ≤ 3.5 from the data release 11 (DR11) of the Baryon Oscillation Spectroscopic Survey (BOSS) of SDSS-III. This sample contains three times the number of quasars used in previous studies. The measured position of the BAO peak determines the angular distance, D A (z = 2.34) and expansion rate, H(z = 2.34), both on a scale set by the sound horizon at the drag epoch, r d . We find D A /r d = 11.28 ± 0.65(1σ)$+2.8\atop{-1.2}$(2σ) and D H /r d = 9.18 ± 0.28(1σ) ± 0.6(2σ) where D H = c/H. The optimal combination, ~D$0.7\atop{H}$ D$0.3\atop{A}/r d is determined with a precision of ~2%. For the value r d = 147.4 Mpc, consistent with the cosmic microwave background power spectrum measured by Planck, we find D A (z = 2.34) = 1662 ± 96(1σ) Mpc and H(z = 2.34) = 222 ± 7(1σ) km s -1 Mpc -1 . Tests with mock catalogs and variations of our analysis procedure have revealed no systematic uncertainties comparable to our statistical errors. Our results agree with the previously reported BAO measurement at the same redshift using the quasar-Lyα forest cross-correlation. The autocorrelation and cross-correlation approaches are complementary because of the quite different impact of redshift-space distortion on the two measurements. The combined constraints from the two correlation functions imply values of D A /r d that are 7% lower and 7% higher for D H /r d than the predictions of a flat ΛCDM cosmological model with the best-fit Planck parameters. With our estimated statistical errors, the significance of this discrepancy is ≈2.5σ.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Multi-scale coarse-graining of non-conservative interactions in molecular liquids

A new bottom-up procedure for constructing non-conservative (dissipative and stochastic) interactions for dissipative particle dynamics (DPD) models is described and applied to perform hierarchical coarse-graining of a polar molecular liquid (nitromethane). The distant-dependent radial and shear frictions in functional-free form are derived consistently with a chosen form for conservative interactions by matching two-body force-velocity and three-body velocity-velocity correlations along the microscopic trajectories of the centroids of Voronoi cells (clusters), which represent the dissipative particles within the DPD description. The Voronoi tessellation is achieved by application of the K-means clustering algorithm at regular time intervals. Consistently with a notion of many-body DPD, the conservative interactions are determined through the multi-scale coarse-graining (MS-CG) method, which naturally implements a pairwise decomposition of the microscopic free energy. A hierarchy of MS-CG/DPD models starting with one molecule per Voronoi cell and up to 64 molecules per cell is derived. The radial contribution to the friction appears to be dominant for all models. As the Voronoi cell sizes increase, the dissipative forces rapidly become confined to the first coordination shell. For Voronoi cells of two and more molecules the time dependence of the velocity autocorrelation function becomes monotonic and well reproduced by the respective MS-CG/DPD models. A comparative analysis of force and velocity correlations in the atomistic and CG ensembles indicates Markovian behavior with as low as two molecules per dissipative particle. The models with one and two molecules per Voronoi cell yield transport properties (diffusion and shear viscosity) that are in good agreement with the atomistic data. The coarser models produce slower dynamics that can be appreciably attributed to unaccounted dissipation introduced by regular Voronoi re-partitioning as well as by larger numerical errors in mapping out the dissipative forces. The framework presented herein can be used to develop computational models of real liquids which are capable of bridging the atomistic and mesoscopic scales.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Structure and dynamics of aqueous solution of uranyl ions

The present work describes a molecular dynamics simulation study of structure and dynamics of aqueous solution of uranyl ions in water. Structural properties of the system in terms of radial distribution functions and dynamical characteristics as obtained through velocity autocorrelation function and mean square displacements have been analyzed. The results for radial distribution functions show the oxygen of water to form the first solvation shell at 2.4 Å around the uranium atom, whereas the hydrogen atoms of water are distributed around the uranium atom with the major peak at around 3.0 Å. Analyses of transport behaviors of ions and water through MSD indicates that the diffusion of the uranyl ion is much less as compared to that of the water molecules. It is also observed that the dynamical behavior of water molecules gets modified due to the presence of uranyl ion. The effect of increase in concentration of uranyl ions on the structure and dynamics of water molecules is also studied.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Extraction of diffuse correlation spectroscopy flow index by integration of Nth-order linear model with Monte Carlo simulation

Conventional semi-infinite solution for extracting blood flow index (BFI) from diffuse correlation spectroscopy (DCS) measurements may cause errors in estimation of BFI (αD{sub B}) in tissues with small volume and large curvature. We proposed an algorithm integrating Nth-order linear model of autocorrelation function with the Monte Carlo simulation of photon migrations in tissue for the extraction of αD{sub B}. The volume and geometry of the measured tissue were incorporated in the Monte Carlo simulation, which overcome the semi-infinite restrictions. The algorithm was tested using computer simulations on four tissue models with varied volumes/geometries and applied on an in vivo stroke model of mouse. Computer simulations shows that the high-order (N ≥ 5) linear algorithm was more accurate in extracting αD{sub B} (errors < ±2%) from the noise-free DCS data than the semi-infinite solution (errors: −5.3% to −18.0%) for different tissue models. Although adding random noises to DCS data resulted in αD{sub B} variations, the mean values of errors in extracting αD{sub B} were similar to those reconstructed from the noise-free DCS data. In addition, the errors in extracting the relative changes of αD{sub B} using both linear algorithm and semi-infinite solution were fairly small (errors < ±2.0%) and did not rely on the tissue volume/geometry. The experimental results from the in vivo stroke mice agreed with those in simulations, demonstrating the robustness of the linear algorithm. DCS with the high-order linear algorithm shows the potential for the inter-subject comparison and longitudinal monitoring of absolute BFI in a variety of tissues/organs with different volumes/geometries.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Cavity-enhanced single photon emission from site-controlled In(Ga)As quantum dots fabricated using nanoimprint lithography

We report on the emission dynamics of single In(Ga)As quantum dots formed in etched GaAs pits and integrated into micropillar cavities. The site-controlled quantum dots were fabricated by molecular beam epitaxy on nanoimprint lithography patterned GaAs(001) surfaces. Triggered single photon emission confirmed by photon autocorrelation measurements is demonstrated. Time-resolved photoluminescence experiments clearly show an effect of the cavity on the spontaneous emission rate of the quantum dot.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

NMR relaxation of the orientation of single segments in semiflexible dendrimers

We study the orientational properties of labeled segments in semiflexible dendrimers making use of the viscoelastic approach of Dolgushev and Blumen [J. Chem. Phys. 131, 044905 (2009)]. We focus on the segmental orientational autocorrelation functions (ACFs), which are fundamental for the frequency-dependent spin-lattice relaxation times T{sub 1}(ω). We show that semiflexibility leads to an increase of the contribution of large-scale motions to the ACF. This fact influences the position of the maxima of the [1/T{sub 1}]-functions. Thus, going from outer to inner segments, the maxima shift to lower frequencies. Remarkably, this feature is not obtained in the classical bead-spring model of flexible dendrimers, although many experiments on dendrimers manifest such a behavior.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Anomalous diffusion of field lines and charged particles in Arnold-Beltrami-Childress force-free magnetic fields

The cosmic magnetic fields in regions of low plasma pressure and large currents, such as in interstellar space and gaseous nebulae, are force-free in the sense that the Lorentz force vanishes. The three-dimensional Arnold-Beltrami-Childress (ABC) field is an example of a force-free, helical magnetic field. In fluid dynamics, ABC flows are steady state solutions of the Euler equation. The ABC magnetic field lines exhibit a complex and varied structure that is a mix of regular and chaotic trajectories in phase space. The characteristic features of field line trajectories are illustrated through the phase space distribution of finite-distance and asymptotic-distance Lyapunov exponents. In regions of chaotic trajectories, an ensemble-averaged variance of the distance between field lines reveals anomalous diffusion—in fact, superdiffusion—of the field lines. The motion of charged particles in the force-free ABC magnetic fields is different from the flow of passive scalars in ABC flows. The particles do not necessarily follow the field lines and display a variety of dynamical behavior depending on their energy, and their initial pitch-angle. There is an overlap, in space, of the regions in which the field lines and the particle orbits are chaotic. The time evolution of an ensemble of particles, in such regions, can be divided into three categories. For short times, the motion of the particles is essentially ballistic; the ensemble-averaged, mean square displacement is approximately proportional to t{sup 2}, where t is the time of evolution. The intermediate time region is defined by a decay of the velocity autocorrelation function—this being a measure of the time after which the collective dynamics is independent of the initial conditions. For longer times, the particles undergo superdiffusion—the mean square displacement is proportional to t{sup α}, where α > 1, and is weakly dependent on the energy of the particles. These super-diffusive characteristics, both of magnetic field lines and of particles moving in these fields, strongly suggest that theories of transport in three-dimensional chaotic magnetic fields need a shift from the usual paradigm of quasilinear diffusion.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

The scaling of weak field phase-only control in Markovian dynamics

We consider population transfer in open quantum systems, which are described by quantum dynamical semigroups (QDS). Using second order perturbation theory of the Lindblad equation, we show that it depends on a weak external field only through the field's autocorrelation function, which is phase independent. Therefore, for leading order in perturbation, QDS cannot support dependence of the population transfer on the phase properties of weak fields. We examine an example of weak-field phase-dependent population transfer, and show that the phase-dependence comes from the next order in the perturbation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Two-photon interference and coherent control of single InAs quantum dot emissions in an Ag-embedded structure

We have recently reported the successful fabrication of bright single-photon sources based on Ag-embedded nanocone structures that incorporate InAs quantum dots. The source had a photon collection efficiency as high as 24.6%. Here, we show the results of various types of photonic characterizations of the Ag-embedded nanocone structures that confirm their versatility as regards a broad range of quantum optical applications. We measure the first-order autocorrelation function to evaluate the coherence time of emitted photons, and the second-order correlation function, which reveals the strong suppression of multiple photon generation. The high indistinguishability of emitted photons is shown by the Hong-Ou-Mandel-type two-photon interference. With quasi-resonant excitation, coherent population flopping is demonstrated through Rabi oscillations. Extremely high single-photon purity with a g{sup (2)}(0) value of 0.008 is achieved with π-pulse quasi-resonant excitation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Polynomial law for controlling the generation of n-scroll chaotic attractors in an optoelectronic delayed oscillator

Controlled transitions between a hierarchy of n-scroll attractors are investigated in a nonlinear optoelectronic oscillator. Using the system's feedback strength as a control parameter, it is shown experimentally the transition from Van der Pol-like attractors to 6-scroll, but in general, this scheme can produce an arbitrary number of scrolls. The complexity of every state is characterized by Lyapunov exponents and autocorrelation coefficients.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Structure and transport of aqueous electrolytes: From simple halides to radionuclide ions

Molecular simulations are used to compare the structure and dynamics of conventional and radioactive aqueous electrolytes: chloride solutions with sodium, potassium, cesium, calcium, and strontium. The study of Cs{sup +} and Sr{sup 2+} is important because these radioactive ions can be extremely harmful and are often confused by living organisms for K{sup +} and Ca{sup 2+}, respectively. Na{sup +}, Ca{sup 2+}, and Sr{sup 2+} are strongly bonded to their hydration shell because of their large charge density. We find that the water molecules in the first hydration shell around Na{sup +} form hydrogen bonds between each other, whereas molecules in the first hydration shell around Ca{sup 2+} and Sr{sup 2+} predominantly form hydrogen bonds with water molecules in the second shell. In contrast to these three ions, K{sup +} and Cs{sup +} have low charge densities so that they are weakly bonded to their hydration shell. Overall, the structural differences between Ca{sup 2+} and Sr{sup 2+} are small, but the difference between their coordination numbers relative to their surface areas could potentially be used to separate these ions. Moreover, the different decays of the velocity-autocorrelation functions corresponding to these ions indicates that the difference in mass could be used to separate these cations. In this work, we also propose a new definition of the pairing time that is easy to calculate and of physical significance regardless of the problem at hand.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗