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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Simulating Fragmentation and Fluid-Induced Fracture in Disordered Media Using Random Finite-Element Meshes

Fracture and fragmentation are extremely nonlinear multiscale processes in which microscale damage mechanisms emerge at the macroscale as new fracture surfaces. Numerous numerical methods have been developed for simulating fracture initiation, propagation, and coalescence. In this paper, we present a computational approach for modeling pervasive fracture in quasi-brittle materials based on random close-packed Voronoi tessellations. Each Voronoi cell is formulated as a polyhedral finite element containing an arbitrary number of vertices and faces. Fracture surfaces are allowed to nucleate only at the intercell faces. Cohesive softening tractions are applied to new fracture surfaces in order to model the energy dissipated during fracture growth. The randomly seeded Voronoi cells provide a regularized discrete random network for representing fracture surfaces. The potential crack paths within the random network are viewed as instances of realizable crack paths within the continuum material. Mesh convergence of fracture simulations is viewed in a weak, or distributional, sense. The explicit facet representation of fractures within this approach is advantageous for modeling contact on new fracture surfaces and fluid flow within the evolving fracture network. Finally, applications of interest include fracture and fragmentation in quasi-brittle materials and geomechanical applications such as hydraulic fracturing, engineered geothermal systems, compressed-air energy storage, and carbon sequestration.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Optically Induced Anisotropy in Time-Resolved Scattering: Imaging Molecular-Scale Structure and Dynamics in Disordered Media with Experiment and Theory

Time-resolved scattering experiments enable imaging of materials at the molecular scale with femtosecond time resolution. However, in disordered media they provide access to just one radial dimension thus limiting the study of orientational structure and dynamics. Here we introduce a rigorous and practical theoretical framework for predicting and interpreting experiments combining optically induced anisotropy and time-resolved scattering. Using impulsive nuclear Raman and ultrafast x-ray scattering experiments of chloroform and simulations, we demonstrate that this framework can accurately predict and elucidate both the spatial and temporal features of these experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Charge density waves in disordered media circumventing the Imry-Ma argument

Two powerful theoretical predictions, Anderson localization and the Imry-Ma argument, impose significant restrictions on the phases of matter that can exist in the presence of even the smallest amount of disorder in one-dimensional systems. These predictions forbid electrically conducting states and ordered states respectively. It was thus remarkable that a mechanism to circumvent Anderson localization relying on the presence of correlated disorder was found, that is also realized in certain biomolecular systems. Here, in a similar manner, we show that the Imry-Ma argument can be circumvented, resulting in the formation of stable ordered states with discrete broken symmetries in disordered one dimensional systems. We then investigate other mechanisms by which disorder can destroy an ordered state.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Clogging and depinning of ballistic active matter systems in disordered media

We numerically examine ballistic active disks driven through a random obstacle array. Formation of a pinned or clogged state occurs at much lower obstacle densities for the active disks than for passive disks. As a function of obstacle density, we identify several distinct phases including a depinned fluctuating cluster state, a pinned single-cluster or jammed state, a pinned multicluster state, a pinned gel state, and a pinned disordered state. At lower active disk densities, a drifting uniform liquid forms in the absence of obstacles, but when even a small number of obstacles are introduced, the disks organize into a pinned phase-separated cluster state in which clusters nucleate around the obstacles, similar to a wetting phenomenon. Here in this paper, we examine how the depinning threshold changes as a function of disk or obstacle density and find a crossover from a collectively pinned cluster state to a disordered plastic depinning transition as a function of increasing obstacle density. We compare this to the behavior of nonballistic active particles and show that as we vary the activity from completely passive to completely ballistic, a clogged phase-separated state appears in both the active and passive limits, while for intermediate activity, a readily flowing liquid state appears and there is an optimal activity level that maximizes the flux through the sample.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

The nonlocal elastomagnetoelectrostatics of disordered micropolar media

The interactions of electric, magnetic, and elastic subsystems in nonlinear disordered micropolar media that possess a bending–torsion tensor and an nonsymmetric strain tensor have been studied in the framework of phenomenological elastomagnetoelectrostatics. A system of nonlinear equations for determining the ground state of these media has been obtained by the variational method. It is shown that nonuniform external and internal rotations not only create elastic stresses, but also generate additional electric and magnetic fields, while nonuniform elastic stresses and external fields induce internal rotations. The nonlocal character of the micropolar media significantly influences elementary excitations and nonlinear dynamic processes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Perspective on “Active Brownian particles moving in a random Lorentz gas”

Self-propelled active matter can exhibit vastly different behavior than systems with purely Brownian motion. In Eur. Phys. J. E 40, 23 (2017), Zeitz, Wolf, and Stark compared an active matter particle with a Brownian particle moving in a random obstacle array. They showed that near the obstacle percolation density, both Brownian and active particles exhibit the same subdiffusive behavior, but the active particle reaches a steady state more rapidly. They also found that for high activity, the active particle has a lower effective diffusion than the Brownian particle due to the increased self-trapping effect generated by the activity. This result opens new directions for the study of active matter in disordered media, including bacteria in porous media, active colloids on quenched disorder, and active particles in crowded environments.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Evidence for percolation diffusion of cations and reordering in disordered pyrochlore from accelerated molecular dynamics

Diffusion in complex oxides is critical to ionic transport, radiation damage evolution, sintering, and aging. In complex oxides such as pyrochlores, anionic diffusion is dramatically affected by cation disorder. However, little is known about how disorder influences cation transport. Here, we report results from classical and accelerated molecular dynamics simulations of vacancy-mediated cation diffusion in Gd 2 Ti 2 O 7 pyrochlore, on the microsecond timescale. We find that diffusion is slow at low levels of disorder, while higher disorder allows for fast diffusion, which is then accompanied by antisite annihilation and reordering, and thus a slowing of cation transport. Cation diffusivity is therefore not constant, but decreases as the material reorders. We also show that fast cation diffusion is triggered by the formation of a percolation network of antisites. This is in contrast with observations from other complex oxides and disordered media models, suggesting a fundamentally different relation between disorder and mass transport.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Conditions for circular polarisation retention in highly scattering media

We analyse conditions for circular polarisation retention in multiple scattering of light by disordered media. The effect of circular polarisation memory is shown to appear when the depolarisation cross section is much smaller than the transport cross section of elastic scattering. This situation occurs in media composed of large (compared to the wavelength of light) weakly refracting scatterers and of resonant Mie particles. Absorption in the medium is shown to result in a significant increase in the depolarisation length. (light scattering)

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Dynamic phases of active matter systems with quenched disorder

Depinning and nonequilibrium transitions within sliding states in systems driven over quenched disorder arise across a wide spectrum of size scales ranging from atomic friction at the nanoscale, flux motion in type II superconductors at the mesoscale, colloidal motion in disordered media at the microscale, and plate tectonics at geological length scales. Here we show that active matter or self-propelled particles interacting with quenched disorder under an external drive represents a class of system that can also exhibit pinning-depinning phenomena, plastic flow phases, and nonequilibrium sliding transitions that are correlated with distinct morphologies and velocity-force curve signatures. When interactions with the substrate are strong, a homogeneous pinned liquid phase forms that depins plastically into a uniform disordered phase and then dynamically transitions first into a moving stripe coexisting with a pinned liquid and then into a moving phase-separated state at higher drives. We numerically map the resulting dynamical phase diagrams as a function of external drive, substrate interaction strength, and self-propulsion correlation length. These phases can be observed for active matter moving through random disorder. Lastly, our results indicate that intrinsically nonequilibrium systems can exhibit additional nonequilibrium transitions when subjected to an external drive.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Harnessing emergent multiple scattering resonances in a photonic glass structure for photoelectrochemical energy conversion

Light trapping nanostructures are often necessary to improve carrier collection yields in semiconductor photoelectrodes with intrinsically poor electron transport. Photonic crystal templates can generate tailorable light trapping via periodic and precise nanostructure, though this is not a scalable strategy for photoelectrochemical (PEC) applications. It is therefore critical to identify alternative mechanisms for light trapping that tolerate disorder. Light trapping in disordered media is generated by the diffusive transport caused by multiple scattering. In some cases, multiple scattering can generate resonances that resemble those observed in photonic crystals. While resonant multiple scattering is a disorder tolerant light trapping mechanism, it is unclear if the effect is sufficiently adaptable, or even useful, for PEC applications. Here, we describe a photonic omission glass, a nanostructure that can controllably induce resonances in multiple scattering transport. We characterized the emergence of these resonances after coating a disordered SiO 2 colloidal structure with a layer of TiO 2 , which functions both as dielectric contrast and as a light absorbing semiconductor. We show in finite element simulations and spectroscopic characterization that the resonant multiple scattering effect improves light trapping near the interface between the structure and the bulk electrolyte. This effect, coupled with the increased electrochemically active surface area, results in a hierarchically structured TiO 2 photoanode with orders of magnitude higher photocurrents compared to an equivalent planar photoanode for PEC reactions such as alkaline water oxidation. We show that controlling this resonant multiple scattering effect can be advantageous for improving PEC energy conversion in disordered photoelectrodes.

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

Bi-functional nonlinearities in monodisperse ZnO nano-grains – Self-consistent transport and random lasing

We report a quantum field theoretical description of light transport and random lasing. The Bethe-Salpeter equation is solved including maximally crossed diagrams and non-elastic scattering. This is the first theoretical framework that combines so called off-shell scattering and lasing in random media. We present results for the self-consistent scattering mean free path that varies over the width of the sample. Further we discuss the density dependent correlation length of self-consistent transport in disordered media composed of semi-conductor Mie scatterers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Typical medium cluster approach for multibranch phonon localization

The phenomenon of Anderson localization in various disordered media has sustained significant interest over many decades. Specifically, the Anderson localization of phonons has been viewed as a potential mechanism for creating fascinating thermal transport properties in materials. However, despite extensive work, the influence of the vector nature of phonons on the Anderson localization transition has not been well explored. Here, to achieve such an understanding, we extend a recently developed phonon dynamical cluster approximation (DCA) and its typical medium variant (TMDCA) to investigate spectra and localization of multibranch phonons in the presence of pure mass disorder. We validate the new formalism against several limiting cases and exact diagonalization results. A comparison of results for the single-branch versus multibranch case shows that the vector nature of the phonons does not significantly affect the Anderson transition of phonons. The developed multibranch TMDCA formalism can be employed for studying phonon localization in real materials.

Mondal, Wasim Raja [Middle Tennessee State Univ., ↗
DOE OSTI2015

Hyper-Rayleigh scattering in centrosymmetric systems

Hyper-Rayleigh scattering (HRS) is an incoherent mechanism for optical second harmonic generation. The frequency-doubled light that emerges from this mechanism is not emitted in a laser-like manner, in the forward direction; it is scattered in all directions. The underlying theory for this effect involves terms that are quadratic in the incident field and involves an even-order optical susceptibility (for a molecule, its associated hyperpolarizability). In consequence, HRS is often regarded as formally forbidden in centrosymmetric media. However, for the fundamental three-photon interaction, theory based on the standard electric dipole approximation, representable as E1{sup 3}, does not account for all experimental observations. The relevant results emerge upon extending the theory to include E1{sup 2}M1 and E1{sup 2}E2 contributions, incorporating one magnetic dipolar or electric quadrupolar interaction, respectively, to a consistent level of multipolar expansion. Both additional interactions require the deployment of higher orders in the multipole expansion, with the E1{sup 2}E2 interaction analogous in rank and parity to a four-wave susceptibility. To elicit the correct form of response from fluid or disordered media invites a tensor representation which does not oversimplify the molecular components, yet which can produce results to facilitate the interpretation of experimental observations. The detailed derivation in this work leads to results which are summarized for the following: perpendicular detection of polarization components both parallel and perpendicular to the pump radiation, leading to distinct polarization ratio results, as well as a reversal ratio for forward scattered circular polarizations. The results provide a route to handling data with direct physical interpretation, to enable the more sophisticated design of molecules with sought nonlinear optical properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Toward a modular multi-material nanoparticle synthesis and assembly strategy via bionanocombinatorics: bifunctional peptides for linking Au and Ag nanomaterials

Materials-binding peptides represent a unique avenue towards controlling the shape and size of nanoparticles (NPs) grown under aqueous conditions. Here, employing a bionanocombinatorics approach, two such materials-binding peptides were linked at either end of a photoswitchable spacer, forming a multi-domain materials-binding molecule to control the in situ synthesis and organization of Ag and Au NPs under ambient conditions. These multi-domain molecules retained the peptides’ ability to nucleate, grow, and stabilize Ag and Au NPs in aqueous media. Disordered co-assemblies of the two nanomaterials were observed by TEM imaging of dried samples after sequential growth of the two metals, and showed a clustering behavior that was not observed without both metals and the linker molecules. While TEM evidence indicated the formation of AuNP/AgNP assemblies upon drying, SAXS analysis indicated that no extended assemblies existed in solution, suggesting that sample drying plays an important role in facilitating NP clustering. Molecular simulations and experimental data revealed tunable materials-binding based upon the isomerization state of the photoswitchable unit and metal employed. This work is a first step in generating externally actuated biomolecules with specific material-binding properties that could be used as the building blocks to achieve multi-material switchable NP assemblies.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Deep level centers and their role in photoconductivity transients of InGaAs/GaAs quantum dot chains

The in-plane photoconductivity and photoluminescence are investigated in quantum dot-chain InGaAs/GaAs heterostructures. Different photoconductivity transients resulting from spectrally selecting photoexcitation of InGaAs QDs, GaAs spacers, or EL2 centers were observed. Persistent photoconductivity was observed at 80 K after excitation of electron-hole pairs due to interband transitions in both the InGaAs QDs and the GaAs matrix. Giant optically induced quenching of in-plane conductivity driven by recharging of EL2 centers is observed in the spectral range from 0.83 eV to 1.0 eV. Conductivity loss under photoexcitation is discussed in terms of carrier localization by analogy with carrier distribution in disordered media.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Inertially enhanced mass transport using 3D-printed porous flow-through electrodes with periodic lattice structures

Significance The efficient utilization of electrical energy is an increasingly important challenge, especially as renewable energy sources become cheaper and demand increases. Electrochemical reactors utilizing flow-through electrodes (FTEs) provide an attractive path toward the efficient utilization of electrical energy. Their commercial viability and ultimate adoption hinge on attaining high current densities to drive cost competitiveness. There are limited opportunities for engineering FTE materials, as these are often random, disordered media. Alternatively, three-dimensional (3D)–printed FTEs provide the opportunity to quickly explore the impact of engineered electrode architectures on device performance. We demonstrate that 3D-printed FTEs have the potential to exceed the performance of conventional materials by using the expanded design freedom to engineer the internal flow.

30 DIRECT ENERGY CONVERSION↗