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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Anisotropic surroundings effects on photo absorption of partially embedded Au nanospheroids in silica glass substrate

The influence of a directly adjacent or an anisotropic surrounding medium alters the plasmonic properties of a nanoparticle because it provides a mechanism for symmetry breaking of the scattering. Given the success of ion irradiation induced embedment of rigid metallic nanospheroids into amorphous substrate, it is possible to examine the effect of the silica glass substrate on the plasmonic properties of these embedded nanospheroids. In this work presented here, discrete dipole approximation (DDA) calculations for the Au nanospheroids’ optical properties were performed based on 3–dimensional (3D) configuration extracted from planar SEM micrographs and cross–sectional TEM micrographs of the Au nanospheroids partially embedded in the silica glass, and the well–matched simulations with respect to the experimental measurements could demonstrate the dielectric constant at the near surface of silica glass decreased after Ar–ion irradiation.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Magnetic properties of Ni nanoparticles embedded in silica matrix (KIT-6) synthesized via novel chemical route

Thermally stable Ni nanoparticles have been embedded in mesoporous silica matrix (KIT-6) via novel chemical reduction method by using superhydride as reducing agent. X-ray diffraction (XRD) study confirms that pure and embedded Ni nanoparticles crystallize in face centered cubic (fcc) structure. Crystallite sizes of pure Ni, 4 wt% and 8 wt% Ni in silica were estimated to be 6.0 nm, 10.4 nm and 10.5 nm, respectively. Morphology and dispersion of Ni in silica matrix were studied by scanning electron microscopy (SEM). Magnetic study shows enhancement of magnetic moments of Ni nanoparticles embedded in silica matrix compared with that of pure Ni. The result has been interpreted on the basis of size reduction and magnetic exchange effects. Saturation magnetization values for pure Ni, 4 wt% and 8 wt% Ni in silica were found to be 15.77 emu/g, 5.08 emu/g and 2.00 emu/g whereas coercivity values were 33.72 Oe, 92.47 Oe and 64.70 Oe, respectively. We anticipate that the observed magnetic properties may find application as soft magnetic materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Induce magnetism into silicene by embedding transition-metal atoms

Embedding transition-metal (TM) atoms into nonmagnetic nanomaterials is an efficient way to induce magnetism. Using first-principles calculations, we systematically investigated the structural stability and magnetic properties of TM atoms from Sc to Zn embedded into silicene with single vacancy (SV) and double vacancies (DV). The binding energies for different TM atoms correlate with the TM d-shell electrons. Sc, Ti, and Co show the largest binding energies of as high as 6 eV, while Zn has the lowest binding energy of about 2 eV. The magnetic moment of silicene can be modulated by embedding TM atoms from V to Co, which mainly comes from the 3d orbitals of TM along with partly contributions from the neighboring Si atoms. Fe atom on SV and Mn atom on DV have the largest magnetic moment of more than 3 μB. In addition, we find that doping of N or C atoms on the vacancy site could greatly enhance the magnetism of the systems. Our results provide a promising approach to design silicene-based nanoelectronics and spintronics device.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Density matrix embedding in an antisymmetrized geminal power bath

Density matrix embedding theory (DMET) has emerged as a powerful tool for performing wave function-in-wave function embedding for strongly correlated systems. In traditional DMET, an accurate calculation is performed on a small impurity embedded in a mean field bath. Here, we extend the original DMET equations to account for correlation in the bath via an antisymmetrized geminal power (AGP) wave function. The resulting formalism has a number of advantages. First, it allows one to properly treat the weak correlation limit of independent pairs, which DMET is unable to do with a mean-field bath. Second, it associates a size extensive correlation energy with a given density matrix (for the models tested), which AGP by itself is incapable of providing. Third, it provides a reasonable description of charge redistribution in strongly correlated but non-periodic systems. Thus, AGP-DMET appears to be a good starting point for describing electron correlation in molecules, which are aperiodic and possess both strong and weak electron correlation.

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

Surface characterization of InP trenches embedded in oxide using scanning probe microscopy

Metrology for structural and electrical analyses at device level has been identified as one of the major challenges to be resolved for the sub-14 nm technology nodes. In these advanced nodes, new high mobility semiconductors, such as III–V compounds, are grown in narrow trenches on a Si substrate. Probing the nature of the defects, the defect density, and the role of processing steps on the surface of such structures are prime metrology requirements. In order to enable defect analysis on a (III–V) surface, a proper sample preparation for oxide removal is of primary importance. In this work, the effectiveness of different chemical cleanings and thermal annealing procedures is investigated on both blanket InP and oxide embedded InP trenches by means of scanning probe microscopy techniques. It is found that the most effective approach is a combination of an HCl-based chemical cleaning combined with a low-temperature thermal annealing leading to an oxide free surface with atomically flat areas. Scanning tunneling microscopy (STM) has been the preferred method for such investigations on blanket films due to its intrinsic sub-nm spatial resolution. However, its application on oxide embedded structures is non-trivial. To perform STM on the trenches of interest (generally <20 nm wide), we propose a combination of non-contact atomic force microscopy and STM using the same conductive atomic force microscopy tip Our results prove that with these procedures, it is possible to perform STM in narrow InP trenches showing stacking faults and surface reconstruction. Significant differences in terms of roughness and terrace formation are also observed between the blanket and the oxide embedded InP.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Development of intelligent instruments with embedded HTTP servers for control and data acquisition in a cryogenic setup—The hardware, firmware, and software implementation

The power of Ethernet for control and automation technology is being largely understood by the automation industry in recent times. Ethernet with HTTP (Hypertext Transfer Protocol) is one of the most widely accepted communication standards today. Ethernet is best known for being able to control through internet from anywhere in the globe. The Ethernet interface with built-in on-chip embedded servers ensures global connections for crate-less model of control and data acquisition systems which have several advantages over traditional crate-based control architectures for slow applications. This architecture will completely eliminate the use of any extra PLC (Programmable Logic Controller) or similar control hardware in any automation network as the control functions are firmware coded inside intelligent meters itself. Here, we describe the indigenously built project of a cryogenic control system built for linear accelerator at Inter University Accelerator Centre, known as “CADS,” which stands for “Complete Automation of Distribution System.” CADS deals with complete hardware, firmware, and software implementation of the automated linac cryogenic distribution system using many Ethernet based embedded cryogenic instruments developed in-house. Each instrument works as an intelligent meter called device-server which has the control functions and control loops built inside the firmware itself. Dedicated meters with built-in servers were designed out of ARM (Acorn RISC (Reduced Instruction Set Computer) Machine) and ATMEL processors and COTS (Commercially Off-the-Shelf) SMD (Surface Mount Devices) components, with analog sensor front-end and a digital back-end web server implementing remote procedure call over HTTP for digital control and readout functions. At present, 24 instruments which run 58 embedded servers inside, each specific to a particular type of sensor-actuator combination for closed loop operations, are now deployed and distributed across control LAN (Local Area Network). A group of six categories of such instruments have been identified for all cryogenic applications required for linac operation which were designed to build this medium-scale cryogenic automation setup. These devices have special features like remote rebooters, daughter boards for PIDs (Proportional Integral Derivative), etc., to operate them remotely in radiation areas and also have emergency switches by which each device can be taken to emergency mode temporarily. Finally, all the data are monitored, logged, controlled, and analyzed online at a central control room which has a user-friendly control interface developed using LabVIEW{sup ®}. This paper discusses the overall hardware, firmware, software design, and implementation for the cryogenics setup.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

Geminal embedding scheme for optimal atomic basis set construction in correlated calculations

We introduce an efficient method to construct optimal and system adaptive basis sets for use in electronic structure and quantum Monte Carlo calculations. The method is based on an embedding scheme in which a reference atom is singled out from its environment, while the entire system (atom and environment) is described by a Slater determinant or its antisymmetrized geminal power (AGP) extension. The embedding procedure described here allows for the systematic and consistent contraction of the primitive basis set into geminal embedded orbitals (GEOs), with a dramatic reduction of the number of variational parameters necessary to represent the many-body wave function, for a chosen target accuracy. Within the variational Monte Carlo method, the Slater or AGP part is determined by a variational minimization of the energy of the whole system in presence of a flexible and accurate Jastrow factor, representing most of the dynamical electronic correlation. The resulting GEO basis set opens the way for a fully controlled optimization of many-body wave functions in electronic structure calculation of bulk materials, namely, containing a large number of electrons and atoms. We present applications on the water molecule, the volume collapse transition in cerium, and the high-pressure liquid hydrogen.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Self-consistent charge embedding at very low cost, with application to symmetry-adapted perturbation theory

Extended symmetry-adapted perturbation theory (XSAPT) uses a self-consistent charge embedding to capture many-body polarization, in conjunction with a pairwise-additive SAPT calculation of intermolecular interaction energies. The original implementation of XSAPT is based on charges that are fit to reproduce molecular electrostatic potentials, but this becomes a computational bottleneck in large systems. Charge embedding based on modified Hirshfeld atomic charges is reported here, which dramatically reduces the computational cost without compromising accuracy. Exemplary calculations are presented for supramolecular complexes such as C 60 @C 60 H 28 , a DNA intercalation complex, and a 323-atom model of a drug molecule bound to an enzyme active site. The proposed charge embedding should be useful in other fragment-based quantum chemistry methods as well.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

A zeroth-order active-space frozen-orbital embedding scheme for multireference calculations

Multireference computations of large-scale chemical systems are typically limited by the computational cost of quantum chemistry methods. In this work, we develop a zeroth-order active space embedding theory [ASET(0)], a simple and automatic approach for embedding any multireference dynamical correlation method based on a frozen-orbital treatment of the environment. ASET(0) is combined with the second-order multireference driven similarity renormalization group and tested on several benchmark problems, including the excitation energy of 1-octene and bond-breaking in ethane and pentyldiazene. Finally, we apply ASET(0) to study the singlet–triplet gap of p-benzyne and 9,10-anthracyne diradicals adsorbed on a NaCl surface. Our results show that despite its simplicity, ASET(0) is a powerful and sufficiently accurate embedding scheme applicable when the coupling between the fragment and the environment is in the weak to medium regime.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Numerical study of magnetic island coalescence using magnetohydrodynamics with adaptively embedded particle-in-cell model

Collisionless magnetic reconnection typically requires kinetic treatment that is, in general, computationally expensive compared to fluid-based models. In this study, we use the magnetohydrodynamics with an adaptively embedded particle-in-cell (MHD-AEPIC) model to study the interaction of two magnetic flux ropes. This innovative model embeds one or more adaptive PIC regions into a global MHD simulation domain such that the kinetic treatment is only applied in regions where the kinetic physics is prominent. We compare the simulation results among three cases: (1) MHD with adaptively embedded PIC regions, (2) MHD with statically (or fixed) embedded PIC regions, and (3) a full PIC simulation. The comparison yields good agreement when analyzing their reconnection rates and magnetic island separations as well as the ion pressure tensor elements and ion agyrotropy. In order to reach good agreement among the three cases, large adaptive PIC regions are needed within the MHD domain, which indicates that the magnetic island coalescence problem is highly kinetic in nature, where the coupling between the macro-scale MHD and micro-scale kinetic physics is important.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Semantic embedding for quantum algorithms

The study of classical algorithms is supported by an immense understructure, founded in logic, type, and category theory, that allows an algorithmist to reason about the sequential manipulation of data irrespective of a computation’s realizing dynamics. As quantum computing matures, a similar need has developed for an assurance of the correctness of high-level quantum algorithmic reasoning. Parallel to this need, many quantum algorithms have been unified and improved using quantum signal processing (QSP) and quantum singular value transformation (QSVT), which characterize the ability, by alternating circuit ansätze, to transform the singular values of sub-blocks of unitary matrices by polynomial functions. However, while the algebraic manipulation of polynomials is simple (e.g., compositions and products), the QSP/QSVT circuits realizing analogous manipulations of their embedded polynomials are non-obvious. This work constructs and characterizes the runtime and expressivity of QSP/QSVT protocols where circuit manipulation maps naturally to the algebraic manipulation of functional transforms (termed semantic embedding). In this way, QSP/QSVT can be treated and combined modularly, purely in terms of the functional transforms they embed, with key guarantees on the computability and modularity of the realizing circuits. We also identify existing quantum algorithms whose use of semantic embedding is implicit, spanning from distributed search to proofs of soundness in quantum cryptography. The methods used, based in category theory, establish a theory of semantically embeddable quantum algorithms, and provide a new role for QSP/QSVT in reducing sophisticated algorithmic problems to simpler algebraic ones.

Physics↗
DOE OSTI2026

Bootstrap embedding for interacting electrons in phonon coherent-state mean field

Here, we develop a Fermi–Bose bootstrap embedding framework for the ground state of interacting electrons coupled to a phonon mean field. The method combines bootstrap embedding for correlated electrons with a self-consistent coherent-state mean-field treatment for phonons. This method models the interacting electron–phonon problem as a system of correlated electrons traveling in a self-consistently specified potential landscape, allowing for efficient treatment of large lattice systems. Convergence of the methods for fragment size and total system size is demonstrated for the one-dimensional Hubbard–Holstein model for up to 350 sites. Finite-size scaling is performed to extrapolate to the infinite system size. Benchmarking against the density matrix renormalization group for a small 8-site system at half- and quarter-filling shows an orders-of-magnitude runtime advantage. The comparison further reveals that the method performs best in regimes dominated by localization, such as the Mott insulating phase and the strong-coupling tiny polaron regime, where the local embedding ansatz is still valid. However, due to the mean-field treatment for phonons, we find limitations of our methods in the weakly coupled delocalized region and at the Peierls transition, where quantum phonon fluctuations and long-range kinetic correlations become substantial.

Islam, Shariful [North Carolina State University, ↗
DOE OSTI2017

Three-dimensional stable lithium metal anode with nanoscale lithium islands embedded in ionically conductive solid matrix

Significance Lithium metal anode holds great promises for next-generation high-energy lithium battery systems. This work introduces an electrolyte-proof design of three-dimensional lithium metal anode where most of the lithium domains are embedded in a lithium-ion conductive matrix. In this architecture, the lithium-ion conductive matrix can isolate the embedded lithium domains from liquid electrolyte and thus prevent severe initial side reactions, while the matrix can simultaneously transport lithium ion and maintain the electrochemical activity of the embedded lithium. The design principle enables highly stable, high-power, and safe lithium metal anodes with minimal side reactions and negligible volume variation during cycling, which paves the way for viable lithium metal batteries in the future.

Lin, Dingchang↗
DOE OSTI2025

Partial PdAu nanoparticle embedding into TiO 2 support accentuates catalytic contributions from the Au/TiO 2 interface

Despite the broad catalytic relevance of metal–support interfaces, controlling their chemical nature, the interfacial contact perimeter (exposed to reactants), and consequently, their contributions to overall catalytic reactivity, remains challenging, as the nanoparticle and support characteristics are interdependent when catalysts are prepared by impregnation. Here, we decoupled both characteristics by using a raspberry-colloid-templating strategy that yields partially embedded PdAu nanoparticles within well-defined SiO 2 or TiO 2 supports, thereby increasing the metal–support interfacial contact compared to nonembedded catalysts that we prepared by attaching the same nanoparticles onto support surfaces. Between nonembedded PdAu/SiO 2 and PdAu/TiO 2 , we identified a support effect resulting in a 1.4-fold higher activity of PdAu/TiO 2 than PdAu/SiO 2 for benzaldehyde hydrogenation. Notably, partial nanoparticle embedding in the TiO 2 raspberry-colloid-templated support increased the metal–support interfacial perimeter and consequently, the number of Au/TiO 2 interfacial sites by 5.4-fold, which further enhanced the activity of PdAu/TiO 2 by an additional 4.1-fold. Theoretical calculations and in situ surface-sensitive desorption analyses reveal facile benzaldehyde binding at the Au/TiO 2 interface and at Pd ensembles on the nanoparticle surface, explaining the connection between the number of Au/TiO 2 interfacial sites (via the metal–support interfacial perimeter) and catalytic activity. Our results demonstrate partial nanoparticle embedding as a synthetic strategy to produce thermocatalytically stable catalysts and increase the number of catalytically active Au/TiO 2 interfacial sites to augment catalytic contributions arising from metal–support interfaces.

Lim, Kang Rui Garrick (ORCID:0000000321599844)↗
DOE OSTI2011

A MASSIVE PROTOSTAR EMBEDDED IN THE SCUBA CORE JCMT 18354-0649S

We report the discovery of an extremely red object embedded in the massive SCUBA core JCMT 18354-0649S. This object is not associated with any known radio or far-IR source, though it appears in Spitzer IRAC data obtained as part of the GLIMPSE survey. At shorter wavelengths, this embedded source exhibits an extreme color, K - L' = 6.7. At an assumed distance of 5.7 kpc, this source has a near-IR luminosity of {approx}1000 L{sub sun}. Its spectral energy distribution (SED) rises sharply from 2.1 {mu}m to 8 {mu}m, similar to that of a Class 0 young stellar object. Theoretical modeling of the SED indicates that the central star has a mass of 6-12 M{sub sun}, with an optical extinction of more than 30. As both inflow and outflow motions are present in JCMT 18354-0649S, we suggest that this deeply embedded source is (1) a massive protostar in the early stages of accretion, and (2) the driving source of a massive molecular outflow evident in HCN J = 3-2 profiles observed toward this region.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

TRACING EMBEDDED STELLAR POPULATIONS IN CLUSTERS AND GALAXIES USING MOLECULAR EMISSION: METHANOL AS A SIGNATURE OF THE LOW-MASS END OF THE IMF

Most low-mass protostars form in clusters, in particular high-mass clusters; however, how low-mass stars form in high-mass clusters and what the mass distribution is are still open questions both in our own Galaxy and elsewhere. To access the population of forming embedded low-mass protostars observationally, we propose using molecular outflows as tracers. Because the outflow emission scales with mass, the effective contrast between low-mass protostars and their high-mass cousins is greatly lowered. In particular, maps of methanol emission at 338.4 GHz (J = 7{sub 0}–6{sub 0} A{sup +}) in low-mass clusters illustrate that this transition is an excellent probe of the low-mass population. We present here a model of a forming cluster where methanol emission is assigned to every embedded low-mass protostar. The resulting model image of methanol emission is compared to recent ALMA observations toward a high-mass cluster and the similarity is striking: the toy model reproduces observations to better than a factor of two and suggests that approximately 50% of the total flux originates in low-mass outflows. Future fine-tuning of the model will eventually make it a tool for interpreting the embedded low-mass population of distant regions within our own Galaxy and ultimately higher-redshift starburst galaxies, not just for methanol emission but also water and high-J CO.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

NEAR: Neural Embeddings for Amino acid Relationships

Protein language models (PLMs) have recently demonstrated potential to supplant classical protein database search methods based on sequence alignment, but are slower than common alignment-based tools and appear to be prone to a high rate of false labeling. Here, we present NEAR, a method based on neural representation learning that is designed to improve both speed and accuracy of search for likely homologs in a large protein sequence database. NEAR’s ResNet embedding model is trained using contrastive learning guided by trusted sequence alignments. It computes per-residue embeddings for target and query protein sequences, and identifies alignment candidates with a pipeline consisting of residue-level k-NN search and a simple neighbor aggregation scheme. Tests on a benchmark consisting of trusted remote homologs and randomly shuffled decoy sequences reveal that NEAR substantially improves accuracy relative to state-of-the-art PLMs, with lower memory requirements and faster embedding and search speed. While these results suggest that the NEAR model may be useful for standalone homology detection with increased sensitivity over standard alignment-based methods, in this manuscript we focus on a more straightforward analysis of the model’s value as a high-speed pre-filter for sensitive annotation. In that context, NEAR is at least 5x faster than the pre-filter currently used in the widely-used profile hidden Markov model (pHMM) search tool HMMER3, and also outperforms the pre-filter used in our fast pHMM tool, nail.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Locally self-consistent embedding approach for disordered electronic systems

We introduce an embedding scheme for the locally self-consistent method to study disordered electron systems. We test this approach in a tight-binding basis and apply it to the single band Anderson model. The local interaction zone is used to efficiently compute the local Green's function of a supercell embedded into a local typical medium. We find a quick convergence as the size of the local interaction zone which reduces the computational costs as expected. This method captures the Anderson localization transition and accurately predicts the critical disorder strength. The current work opens the path towards the development of a typical medium embedding scheme for the O(N) multiple scattering methods.

36 MATERIALS SCIENCE↗