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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 1,603 records · Page 89
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Heterobinuclear Light Absorber Coupled to Molecular Wire for Charge Transport across Ultrathin Silica Membrane for Artificial Photosynthesis

Coupling of robust, all-inorganic heterobinuclear light absorbers to metal oxide catalysts for water oxidation across an ultrathin product-separating silica membrane requires charge transfer through organic molecular wires embedded in the silica. A synthetic approach for assembling the bimetallic units on the silica surface is introduced that is compatible with the presence of encapsulated organic molecules. Accurate selection and fine tuning of the concentration of embedded conducting wires are enabled by a two-step method consisting of surface attachment of a tripodal anchor, trimethoxysilyl aniline, followed by attachment of p-oligo(phenylene vinylene) through amide linkage. Each step of the assembly process was monitored and characterized by a combination of Fourier transform infrared, Fourier transform-Raman, and UV-vis spectroscopy techniques. Hole transfer was observed from transient Co III , formed by Ti IV OCo II → Ti III OCo III charge transfer excitation of the chromophore, to p-oligo(phenylene vinylene) molecule within the 8 ns width of the photolysis laser pulse by transient optical absorption spectroscopy of the wire radical cation. The rectifying property of the light absorber-wire assembly enabled by appropriate selection of redox potentials of metals and embedded wire obviates the need for a molecularly defined linkage between the components. Combined with the previously observed ultrafast hole injection from the embedded wires to Co oxide catalyst, the result implies visible-light-induced hole transfer from visible-light-excited binuclear light absorber to water oxidation catalyst across the silica separation membrane in a few nanoseconds or faster. Finally, demonstration and understanding of this interfacial charge-transfer step is critical for developing nanoscale core-shell architectures for complete photosynthetic cycles.

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

Self-Replenishing Vascularized Fouling-Release Surfaces

Inspired by the long-term effectiveness of living antifouling materials, we have developed a method for the self-replenishment of synthetic biofouling-release surfaces. These surfaces are created by either molding or directly embedding 3D vascular systems into polydimethylsiloxane (PDMS) and filling them with a silicone oil to generate a nontoxic oil-infused material. When replenished with silicone oil from an outside source, these materials are capable of self-lubrication and continuous renewal of the interfacial fouling-release layer. Under accelerated lubricant loss conditions, fully infused vascularized samples retained significantly more lubricant than equivalent nonvascularized controls. Tests of lubricant-infused PDMS in static cultures of the infectious bacteria Staphylococcus aureus and Escherichia coli as well as the green microalgae Botryococcus braunii, Chlamydomonas reinhardtii, Dunaliella sauna, and Nannochloropsis oculata showed a significant reduction in biofilm adhesion compared to PDMS and glass controls containing no lubricant. Further experiments on vascularized versus nonvascularized samples that had been subjected to accelerated lubricant evaporation conditions for up to 48 h showed significantly less biofilm adherence on the vascularized surfaces. These results demonstrate the ability of an embedded lubricant-filled vascular network to improve the longevity of fouling-release surfaces.

Howell, C↗
DOE OSTI2021

Importance of charge self-consistency in first-principles description of strongly correlated systems

First-principles approaches have been successful in solving many-body Hamiltonians for real materials to an extent when correlations are weak or moderate. As the electronic correlations become stronger often embedding methods based on first-principles approaches are used to better treat the correlations by solving a suitably chosen many-body Hamiltonian with a higher level theory. The success of such embedding theories, often referred to as second-principles, is commonly measured by the quality of self-energy Σ which is either a function of energy or momentum or both. However, Σ should, in principle, also modify the electronic eigenfunctions and thus change the real space charge distribution. While such practices are not prevalent, some works that use embedding techniques do take into account these effects. In such cases, choice of partitioning, of the parameters defining the correlated Hamiltonian, of double-counting corrections, and the adequacy of low-level Hamiltonian hosting the correlated subspace hinder a systematic and unambiguous understanding of such effects. Further, for a large variety of correlated systems, strong correlations are largely confined to the charge sector. Then an adequate nonlocal low-order theory is important, and the high-order local correlations embedding contributes become redundant. Here we study the impact of charge self-consistency within two example cases, TiSe 2 and CrBr 3 , and show how real space charge re-distribution due to correlation effects taken into account within a first-principles Green’s function-based many-body perturbative approach is key in driving qualitative changes to the final electronic structure of these materials.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Liquid-crystal mediated nanoparticle interactions and gel formation

Colloidal particles embedded within nematic liquid crystals exhibit strong anisotropic interactions arising from preferential orientation of nematogens near the particle surface. Such interactions are conducive to forming branched, gel-like aggregates. Anchoring effects also induce interactions between colloids dispersed in the isotropic liquid phase, through the interactions of the pre-nematic wetting layers. Here we utilize computer simulation using coarse-grained mesogens to perform a molecular-level calculation of the potential of mean force between two embedded nanoparticles as a function of anchoring for a set of solvent conditions straddling the isotropic–nematic transition. We observe that strong, nontrivial interactions can be induced between particles dispersed in mesogenic solvent, and explore how such interactions might be utilized to induce a gel state in the isotropic and nematic phases.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2013

Light focusing using epsilon-near-zero metamaterials

We present a strategy of focusing light using epsilon-near-zero metamaterials with embedded dielectric cylinder. The focusing mechanism is analytically investigated, and its accuracy is substantiated by rigorous full-wave simulations. It is found that the focusing intensity is highly depend on the embedded medium and its size, and the magnetic field amplitude of the focused beam itself can reach as high as 98.2 times the incident field. Owing to its versatility, the proposed light focusing system is sure to find applications in fields such as bio-sensing and in nonlinear optics.

36 MATERIALS SCIENCE↗
DOE OSTI2014

From the attempt of certain classical reformulations of quantum mechanics to quasi-probability representations

The concept of an injective affine embedding of the quantum states into a set of classical states, i.e., into the set of the probability measures on some measurable space, as well as its relation to statistically complete observables is revisited, and its limitation in view of a classical reformulation of the statistical scheme of quantum mechanics is discussed. In particular, on the basis of a theorem concerning a non-denseness property of a set of coexistent effects, it is shown that an injective classical embedding of the quantum states cannot be supplemented by an at least approximate classical description of the quantum mechanical effects. As an alternative approach, the concept of quasi-probability representations of quantum mechanics is considered.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Energy benchmarks for methane-water systems from quantum Monte Carlo and second-order Møller-Plesset calculations

The quantum Monte Carlo (QMC) technique is used to generate accurate energy benchmarks for methane-water clusters containing a single methane monomer and up to 20 water monomers. The benchmarks for each type of cluster are computed for a set of geometries drawn from molecular dynamics simulations. The accuracy of QMC is expected to be comparable with that of coupled-cluster calculations, and this is confirmed by comparisons for the CH{sub 4}-H{sub 2}O dimer. The benchmarks are used to assess the accuracy of the second-order Møller-Plesset (MP2) approximation close to the complete basis-set limit. A recently developed embedded many-body technique is shown to give an efficient procedure for computing basis-set converged MP2 energies for the large clusters. It is found that MP2 values for the methane binding energies and the cohesive energies of the water clusters without methane are in close agreement with the QMC benchmarks, but the agreement is aided by partial cancelation between 2-body and beyond-2-body errors of MP2. The embedding approach allows MP2 to be applied without loss of accuracy to the methane hydrate crystal, and it is shown that the resulting methane binding energy and the cohesive energy of the water lattice agree almost exactly with recently reported QMC values.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Fabrication of the Metal Particle in Plastic Bead Target for the LLE Ultra-Strong Spherical Shock Campaign

The challenge of fabricating a shock convergence target is embedding the metal particle at the center of a plastic bead with ≤ 10 µm concentricity between the metal particle and plastic bead. Two types of the metal particle in plastic bead target were fabricated for the UltraSSS campaign; 1) a metal particle 50 µm in diameter embedded in the center of a 430 µm diameter plastic bead and 2) the same metal particle and 430 µm diameter plastic bead with an embedded conical shield with the metal particle located at the tip of the conical shield. We describe the fabrication of these two target types; it will include the selection of the plastic bead material, how the metal particle was embedded in the plastic material, how the metal particle was attached to the end of the cone, how the plastic material was machined into a bead 430 µm in diameter and how X-ray images were used to establish the particle position in the plastic material and how it was then used for final metrology to determine the concentricity of the metal particle with respect to the plastic bead and the metal particle position with respect to the tip of the conical shield.

36 MATERIALS SCIENCE↗
DOE OSTI2011

GAS KINEMATICS IN Ly{alpha} NEBULAE

Exploring the origin of Ly{alpha} nebulae ('blobs') at high redshift requires measurements of their gas kinematics that are impossible with only the resonant, optically thick Ly{alpha} line. To define gas motions relative to the systemic velocity of the blob, the Ly{alpha} line must be compared with an optically thin line like H{alpha} {lambda}6563, which is not much altered by radiative transfer effects and is more concentrated about the galaxies embedded in the nebula's core. We obtain optical and near-IR (NIR) spectra of the two brightest Ly{alpha} blobs (CDFS-LAB01 and CDFS-LAB02) from the Yang et al. sample using the Magellan/Magellan Echellette Spectrograph optical and Very Large Telescope/SINFONI NIR spectrographs. Both the Ly{alpha} and H{alpha} lines confirm that these blobs lie at the survey redshift, z {approx} 2.3. Within each blob, we detect several H{alpha} sources, which roughly correspond to galaxies seen in Hubble Space Telescope rest-frame UV images. The H{alpha} detections show that these galaxies have large internal velocity dispersions ({sigma}{sub v} = 130-190 km s{sup -1}) and that, in the one system (LAB01), where we can reliably extract profiles for two H{alpha} sources, their velocity difference is {Delta}v {approx} 440 km s{sup -1}. The presence of multiple galaxies within the blobs, and those galaxies' large velocity dispersions and large relative motion, is consistent with our previous finding that Ly{alpha} blobs inhabit massive dark matter halos that will evolve into those typical of present-day rich clusters and that the embedded galaxies may eventually become brightest cluster galaxies. To determine whether the gas near the embedded galaxies is predominantly infalling or outflowing, we compare the Ly{alpha} and H{alpha} line centers, finding that Ly{alpha} is not offset ({Delta}v{sub Ly{alpha}} = +0 km s{sup -1}) in LAB01 and redshifted by only +230 km s{sup -1} in LAB02. These offsets are small compared to those of Lyman break galaxies, which average +450 km s{sup -1} and extend to about +700 km s{sup -1}. In LAB02, we detect C II {lambda}1334 and Si II {lambda}1526 absorption lines, whose blueward shifts of {approx}200 km s{sup -1} are consistent with the small outflow implied by the redward shift of Ly{alpha}. We test and rule out the simplest infall models and those outflow models with super/hyperwinds, which require large outflow velocities. Because of the unknown geometry of the gas distribution and the possibility of multiple sources of Ly{alpha} emission embedded in the blobs, a larger sample and more sophisticated models are required to test more complex or a wider range of infall and outflow scenarios.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

Galaxy Formation with Self-Consistently Modeled Stars and Massive Black Holes. I: Feedback-Regulated Star Formation and Black Hole Growth

There is mounting evidence for the coevolution of galaxies and their embedded massive black holes (MBHs) in a hierarchical structure formation paradigm. To tackle the nonlinear processes of galaxy-MBH interaction, we describe a self-consistent numerical framework which incorporates both galaxies and MBHs. The high-resolution adaptive mesh refinement (AMR) code Enzo is modified to model the formation and feedback of molecular clouds at their characteristic scale of 15.2 pc and the accretion of gas onto an MBH. Two major channels of MBH feedback, radiative feedback (X-ray photons followed through full three-dimensional adaptive ray tracing) and mechanical feedback (bipolar jets resolved in high-resolution AMR), are employed. We investigate the coevolution of a 9.2 x 10{sup 11} M {circle_dot} galactic halo and its 10{sup 5} {circle_dot} M embedded MBH at redshift 3 in a cosmological CDM simulation. The MBH feedback heats the surrounding interstellar medium (ISM) up to 10{sup 6} K through photoionization and Compton heating and locally suppresses star formation in the galactic inner core. The feedback considerably changes the stellar distribution there. This new channel of feedback from a slowly growing MBH is particularly interesting because it is only locally dominant and does not require the heating of gas globally on the disk. The MBH also self-regulates its growth by keeping the surrounding ISM hot for an extended period of time.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

LINE PROFILES OF CORES WITHIN CLUSTERS. I. THE ANATOMY OF A FILAMENT

Observations are revealing the ubiquity of filamentary structures in molecular clouds. As cores are often embedded in filaments, it is important to understand how line profiles from such systems differ from those of isolated cores. We perform radiative transfer calculations on a hydrodynamic simulation of a molecular cloud in order to model line emission from collapsing cores embedded in filaments. We model two optically thick lines, CS(2-1) and HCN(1-0), and one optically thin line, N{sub 2}H{sup +}(1-0), from three embedded cores. In the hydrodynamic simulation, gas self-gravity, turbulence, and bulk flows create filamentary regions within which cores form. Though the filaments have large dispersions, the N{sub 2}H{sup +}(1-0) lines indicate subsonic velocities within the cores. We find that the observed optically thick line profiles of CS(2-1) and HCN(1-0) vary drastically with viewing angle. In over 50% of viewing angles, there is no sign of a blue asymmetry, an idealized signature of infall motions in an isolated spherical collapsing core. Profiles that primarily trace the cores, with little contribution from the surrounding filament, are characterized by a systematically higher HCN(1-0) peak intensity. The N{sub 2}H{sup +}(1-0) lines do not follow this trend. We demonstrate that red asymmetric profiles are also feasible in the optically thick lines, due to emission from the filament or one-sided accretion flows onto the core. We conclude that embedded cores may frequently undergo collapse without showing a blue asymmetric profile, and that observational surveys including filamentary regions may underestimate the number of collapsing cores if based solely on profile shapes of optically thick lines.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

OBSERVING SIMULATED PROTOSTARS WITH OUTFLOWS: HOW ACCURATE ARE PROTOSTELLAR PROPERTIES INFERRED FROM SEDs?

The properties of unresolved protostars and their local environment are frequently inferred from spectral energy distributions (SEDs) using radiative transfer modeling. In this paper, we use synthetic observations of realistic star formation simulations to evaluate the accuracy of properties inferred from fitting model SEDs to observations. We use ORION, an adaptive mesh refinement (AMR) three-dimensional gravito-radiation-hydrodynamics code, to simulate low-mass star formation in a turbulent molecular cloud including the effects of protostellar outflows. To obtain the dust temperature distribution and SEDs of the forming protostars, we post-process the simulations using HYPERION, a state-of-the-art Monte Carlo radiative transfer code. We find that the ORION and HYPERION dust temperatures typically agree within a factor of two. We compare synthetic SEDs of embedded protostars for a range of evolutionary times, simulation resolutions, aperture sizes, and viewing angles. We demonstrate that complex, asymmetric gas morphology leads to a variety of classifications for individual objects as a function of viewing angle. We derive best-fit source parameters for each SED through comparison with a pre-computed grid of radiative transfer models. While the SED models correctly identify the evolutionary stage of the synthetic sources as embedded protostars, we show that the disk and stellar parameters can be very discrepant from the simulated values, which is expected since the disk and central source are obscured by the protostellar envelope. Parameters such as the stellar accretion rate, stellar mass, and disk mass show better agreement, but can still deviate significantly, and the agreement may in some cases be artificially good due to the limited range of parameters in the set of model SEDs. Lack of correlation between the model and simulation properties in many individual instances cautions against overinterpreting properties inferred from SEDs for unresolved protostellar sources.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Uncovering interpretable relationships in high-dimensional scientific data through function preserving projections

Abstract In many fields of science and engineering, we frequently encounter experiments or simulations datasets that describe the behavior of complex systems and uncovering human interpretable patterns between their inputs and outputs via exploratory data analysis is essential for building intuition and facilitating discovery. Often, we resort to 2D embeddings for examining these high-dimensional relationships (e.g. dimensionality reduction). However, most existing embedding methods treat the dimensions as coordinates for samples in a high-dimensional space, which fail to capture the potential functional relationships, and the few methods that do take function into consideration either only focus on linear patterns or produce non-linear embeddings that are hard to interpret. To address these challenges, we proposed function preserving projections (FPP), which construct 2D linear embeddings optimized to reveal interpretable yet potentially non-linear patterns between the domain and the range of a high-dimensional function. The intuition here is that humans are good at understanding potentially non-linear patterns in 2D but unable to interpret non-linear mapping from high-dimensional space to 2D. Therefore, we should restrict the projection to linear but not the pattern we are seeking. Using FPP on real-world datasets, one can obtain fundamentally new insights about high-dimensional relationships in extremely large datasets that could not be processed with existing dimension reduction methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Hickson-like compact groups inhabiting different environments

ABSTRACT Although compact groups (CGs) of galaxies have been envisioned as isolated extremely dense structures in the Universe, it is accepted today that many of them could be not as isolated as thought. In this work, we study Hickson-like CGs identified in the Sloan Digital Sky Survey Data Release 16 to analyse these systems and their galaxies when embedded in different cosmological structures. To achieve this goal, we identify several cosmological structures where CGs can reside: nodes of filaments, loose groups, filaments, and cosmic voids. Our results indicate that 45 per cent of CGs do not reside in any of these structures, i.e. they can be considered non-embedded or isolated systems. Most of the embedded CGs are found inhabiting loose groups and nodes, while there are almost no CGs residing well inside cosmic voids. Some physical properties of CGs vary depending on the environment they inhabit. CGs in nodes show the largest velocity dispersions, the brightest absolute magnitude of the first-ranked galaxy, and the smallest crossing times, while the opposite occurs in non-embedded CGs. When comparing galaxies in all the environments and galaxies in CGs, CGs show the highest fractions of red/early-type galaxy members in most of the absolute magnitudes ranges. The variation between galaxies in CGs inhabiting one or another environment is not as significant as the differences caused by belonging or not to a CG. Our results suggest a plausible scenario for galaxy evolution in CGs in which both large-scale and local environments play essential roles.

Astronomy & Astrophysics↗
DOE OSTI2024

Efficient graph representation framework for chemical molecule similarity tasks

Graph data has emerged in numerous scientific domains and machine learning techniques have been widely used for analysis and learning of diverse data for prediction and decision. Machine learning techniques can readily address complex problems by leveraging their structural information. But graphs cannot be directly used for existing machine learning algorithms unless encoded as vectors. The problem of efficient representation of graphs is a substantial challenge in graph machine learning. In this paper, we propose a novel two-stage framework for the representation of chemical molecule graphs based on the strengths of Graph Isomorphism Networks (GINs) and Siamese autoencoders. In the first stage, the GIN model is constructed and trained using the structural information of chemical molecule graphs. Node attributes, edge attributes, and edge indices are used as input data, while graph attributes are used as labels. The GIN model effectively captures the structural characteristics of graphs and can accurately predict graph attributes, i.e., molecular properties. It also generates Graph Embeddings, represented as vectors that encode the structural information of graphs. In the second stage, Graph Embedding vectors are further optimized for downstream similarity tasks while preserving the graph structural information. The Siamese autoencoder is constructed and trained, which reduces the dimensionality of the Graph Embedding vectors, while maximizing the preservation of structural information in the original high-dimensional vectors. The resulting low-dimensional Graph Embeddings can be effectively utilized for tasks such as approximate nearest neighbor search. The experimental results demonstrate the effectiveness of our proposed framework in accurately predicting graph similarity.

Ma, Jiaji↗
DOE OSTI2026

Same Data, Different Audiences: Using Personas to Scope a Supercomputing Job Queue Visualization

Domain-specific visualizations sometimes focus on narrow, albeit important, tasks for one group of users. This focus limits the utility of a visualization to other groups working with the same data. While tasks elicited from other groups can present a design pitfall if not disambiguated, they also present a design opportunity—namely, the development of visualizations that support multiple groups. This development choice presents a trade-off of broadening the scope but limiting support for the more narrow tasks of any one group, which in some cases can enhance the overall utility of the visualization. We investigate this scenario through a design study where we develop Guidepost, a notebook-embedded visualization of data that helps scientists assess compute wait times, machine learning researchers understand prediction accuracy, and system maintainers analyze usage trends. We adapt the use of personas for visualization design from existing literature in the HCI and design domains, applying them to categorize tasks based on their uniqueness across stakeholder personas. Under this model, tasks shared between all groups should be supported by interactive visualizations and tasks unique to each group can be deferred to scripting with notebook-embedded visualization design. We evaluate our visualization through real-world case studies and a task-focused evaluation with nine participants. We observe that together, Guidepost's visual encodings, interactions, and export capabilities support the tasks of our differing personas.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

A computational model to generate simulated three-dimensional breast masses

Purpose: To develop algorithms for creating realistic three-dimensional (3D) simulated breast masses and embedding them within actual clinical mammograms. The proposed techniques yield high-resolution simulated breast masses having randomized shapes, with user-defined mass type, size, location, and shape characteristics. Methods: The authors describe a method of producing 3D digital simulations of breast masses and a technique for embedding these simulated masses within actual digitized mammograms. Simulated 3D breast masses were generated by using a modified stochastic Gaussian random sphere model to generate a central tumor mass, and an iterative fractal branching algorithm to add complex spicule structures. The simulated masses were embedded within actual digitized mammograms. The authors evaluated the realism of the resulting hybrid phantoms by generating corresponding left- and right-breast image pairs, consisting of one breast image containing a real mass, and the opposite breast image of the same patient containing a similar simulated mass. The authors then used computer-aided diagnosis (CAD) methods and expert radiologist readers to determine whether significant differences can be observed between the real and hybrid images. Results: The authors found no statistically significant difference between the CAD features obtained from the real and simulated images of masses with either spiculated or nonspiculated margins. Likewise, the authors found that expert human readers performed very poorly in discriminating their hybrid images from real mammograms. Conclusions: The authors’ proposed method permits the realistic simulation of 3D breast masses having user-defined characteristics, enabling the creation of a large set of hybrid breast images containing a well-characterized mass, embedded within real breast background. The computational nature of the model makes it suitable for detectability studies, evaluation of computer aided diagnosis algorithms, and teaching purposes.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Towards adaptive spiking label propagation

Graph algorithms are a new class of applications for neuromorphic hardware. Rather than adapting deep learning and standard neural network approaches to a low-precision spiking environment, we use spiking neurons to analyze undirected graphs (e.g., the underlying modular structure). While fully connected spin glass implementations of spiking label propagation have shown promising results on graphs with dense communities, identifying sparse communities remains difficult. This work focuses on steps towards an adaptive spike-based implementations of label propagation, utilizing sparse embeddings and synaptic plasticity. Sparser embeddings reduce the number of inhibitory connections, and synaptic plasticity is used to simultaneously amplify spike responses between neurons in the same community, while impeding spike responses across different communities. We present results on identifying communities in sparse graphs with very small communities.

Hamilton, Kathleen↗