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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 1,423 records · Page 79
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

The spin and orbital contributions to the total magnetic moments of free Fe, Co, and Ni clusters

We present size dependent spin and orbital magnetic moments of cobalt (Co{sub n}{sup +}, 8 ≤ n ≤ 22), iron (Fe{sub n}{sup +}, 7 ≤ n ≤ 17), and nickel cluster (Ni{sub n}{sup +}, 7 ≤ n ≤ 17) cations as obtained by X-ray magnetic circular dichroism (XMCD) spectroscopy of isolated clusters in the gas phase. The spin and orbital magnetic moments range between the corresponding atomic and bulk values in all three cases. We compare our findings to previous XMCD data, Stern-Gerlach data, and computational results. We discuss the application of scaling laws to the size dependent evolution of the spin and orbital magnetic moments per atom in the clusters. We find a spin scaling law “per cluster diameter,” ∼n{sup −1/3}, that interpolates between known atomic and bulk values. In remarkable contrast, the orbital moments do likewise only if the atomic asymptote is exempt. A concept of “primary” and “secondary” (induced) orbital moments is invoked for interpretation.

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

Relativistic Few-Body Hadronic Physics Calculations

The goal of this research proposal was to use ``few-body'' methods to understand the structure and reactions of systems of interacting hadrons (neutrons, protons, mesons, quarks) over a broad range of energy scales. Realistic mathematical models of few-hadron systems have the advantage that they are sufficiently simple that they can be solved with mathematically controlled errors. These systems are also simple enough that it is possible to perform complete accurate experimental measurements on these systems. Comparison between theory and experiment puts strong constraints on the structure of the models. Even though these systems are ``simple'', both the experiments and computations push the limits of technology. The important property of ``few-body'' systems is that the ``cluster property'' implies that the interactions that appear in few-body systems are identical to the interactions that appear in complicated many-body systems. Of particular interest are models that correctly describe physics at distance scales that are sensitive to the internal structure of the individual nucleons. The Heisenberg uncertainty principle implies that in order to be sensitive to physics on distance scales that are a fraction of the proton or neutron radius, a relativistic treatment of quantum mechanics is necessary. The research supported by this grant involved 30 years of effort devoted to studying all aspects of interacting two and three-body systems. Realistic interactions were used to compute bound states of two- and three-nucleon, and two- and three-quark systems. Scattering observables for these systems were computed for a broad range of energies - from zero energy scattering to few GeV scattering, where experimental evidence of sub-nucleon degrees of freedom is beginning to appear. Benchmark calculations were produced, which when compared with calculations of other groups provided an essential check on these complicated calculations. In addition to computing bound state properties and scattering cross section, we also computed electron scattering cross sections in few-nucleon and few-quark systems, which are sensitive to the electric currents in these systems. We produced the definitive review on article on relativistic quantum mechanics, which and been used by many groups. In addition we developed and tested many computational techniques are used by other groups. Many of these techniques have applications in other areas of physics. The research benefited by collaborations with physicists from many different institutions and countries. It also involved working with seventeen undergraduate and graduate students.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Particle clustering effects on damage mechanisms in elastomeric syntactic foams

To elucidate the damage mechanisms in syntactic foams with hollow glass microballoon (GMB) reinforcement and elastomer matrices, in situ X-ray computed tomography mechanical testing was performed on syntactic foams with increasing GMB volume fraction. Image processing and digital volume correlation techniques identified very different damage mechanisms compared to syntactic foams with brittle matrices. Specifically, the prevailing mechanism transitioned from dispersed GMB collapse at low volume fraction to clustered GMB collapse at high volume fraction. Moreover, damage initiated and propagated earlier in closely-packed GMBs for all specimens. Both of these trends were attributed to increased interaction between closely-packed GMBs. This was validated by statistical analysis of GMB damage, which identified a consistent, inverse relationship among the probability of survival and the local coordination number (N neighbor ) across all specimens.

42 ENGINEERING↗
DOE OSTI2019

First-principles study of hydrogen diffusion and self-clustering below tungsten surfaces

The diffusion and self-clustering nucleation behavior of hydrogen (H) without vacancies below tungsten (W) surfaces are important for understanding the retention of deuterium (D) in W crystals exposed to high-flux and low-energy D plasma. The H migration energy and binding energy of H to self-clusters near the W(100), W(110), and W(111) surfaces have been investigated by first-principles computer simulations using density functional theory. H diffusion from adsorption sites on the W(100), W(110), and W(111) surfaces into solute sites in the bulk requires energies of at least 1.21, 1.78, and 1.80 eV, respectively, while 0.27, 0.31, and 0.24 eV for the reverse process. In addition, the lateral diffusion of H between two subsurface layers below the W surfaces has been investigated. Two H atoms at a depth of 0.08 nm below the W(110) surface have the highest binding energy, followed by H atom pairs below the W(111) and W(110) surfaces. The nucleation and stability of H clusters depend on the surface orientation. A planar configuration between the first nearest neighbor {100} planes is energetically favorable for H self-clustering below the W(100), W(110), and W(111) surfaces. In conclusion, the thermal stability of a platelet containing 16 H atoms below the W surfaces at 300 and 600 K was also studied by ab initio molecular dynamics simulations, which indicate that the H platelet below a W(111) surface is more stable than that below either the W(100) or the W(110) surface.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Benchmarks and Tests of a Multidimensional Cluster Dynamics Model of Helium Implantation in Tungsten

Here, we present a hierarchical multiscale modeling study of implanted helium (He) segregation near grain boundaries (GBs) of tungsten. We extend our spatially dependent cluster dynamics model to two spatial dimensions in order to take into account the biased drift of mobile He clusters toward the GBs observed in atomic-scale simulations. We are also able to reproduce the results from large-scale molecular dynamics simulations near and away from the GBs at low fluence with the extended cluster dynamics model. We suggest and verify that the sink (surface and GB) strengths are attenuated by the increasing concentration of He clusters at high fluence. This cluster dynamics model continues to set the stage for development of fully atomistically informed, coarse-grained models for computationally efficient predictions of He retention and surface morphological evolution, advancing progress toward the goal of efficient and optimal design of plasma-facing components.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Single-Walled Carbon Nanotubes with Confined Chalcogens as the Catalysts and Electrodes for Oxygen Reduction Reaction in Fuel Cells

The goal of this project is to synthesize and characterize a new non-metal electro-catalyst for oxygen reduction reaction (ORR) for fuel cell applications. The intended catalyst is a composite material composed of sulfur chains encapsulated in narrow diameter single-walled carbon nanotubes (S@SWNTs). S@SWNTs were successfully synthesized through sulfur vapor infusion method, and validated with Raman spectroscopy. However, the electrochemical analysis on the ORR catalytic activity of S@SWNTs indicated that it had low ORR catalytic activity. Our theoretical study based on density functional theory (DFT) revealed that the poor oxygen adsorption (low binding energy) on the surface of S@SWNTs was the bottleneck of the entire catalytic reaction. The focus of the project was subsequently pivoted to the development of a new non-noble metal ORR catalyst that could provide durability in acidic electrolyte. The hypothesis was to encapsulate small iron (Fe) clusters in SWNTs (Fe@SWNTs) can provide ORR electro-catalytic activity and long durability in acidic environment. DFT-based computational studies were carried out to explore the feasibility of the Fe@SWNTs catalyst. The theoretical study indicated that Fe@SWNTs indeed could catalyze the ORR with lower theoretical overpotential than platinum (Pt). However, its weaker bonding energy with oxygen was the bottleneck of the overall reaction. On the other hand, Fe clusters (composed of 7 Fe atoms) encapsulated in nitrogen-doped SWNTs (Fe 7 @N 4 WSNTs) showed proper oxygen adsorption by the Fe cluster and low theoretical overpotential of ORR. Comparing to the Fe single atom catalyst on N-doped SWNTs (Fe-N 4 SWNTs), which is one the best non-noble metal ORR catalysts reported in the literature, the Fe 7 @N 4 WSNTs showed lower overpotential and better resistance to acidic environment. Fe encapsulated N-doped SWNTs were synthesized with ferrocene as the Fe precursors through vapor infusion method, and experimental validate is underway. This study theoretically demonstrated the feasibility of a new type of non-noble metal electro-catalyst for ORR that could have high catalytic activity and long durability.

08 HYDROGEN↗
DOE OSTI2025

Understanding the Existence of a Na 2 Dimer in a High-Spin State

The recent observation of a high-spin Na 2 dimer formed on the surface of liquid helium nanodroplets raises some fundamental questions, as the ground state of Na 2 is known to have zero spin. Is it protected against spontaneous dissociation? What is its binding energy and interatomic distance? Is it stable at a higher temperature? Using calculations based on density functional theory (with and without long-range interaction) and coupled cluster methods, CCSD(T), we show that the bonding in the high-spin Na 2 dimer is governed by van der Waals interaction with binding energy (bond length) varying between −0.030 eV (5.108 Å) and −0.192 eV (4.231 Å), depending on the computational method used. Thus, the experimental method used by Kresin and coworkers can be very useful to study larger metastable high-spin clusters such as Li 4 which was predicted in 1985 to have a tetrahedral structure carrying a magnetic moment of 2 μ B , while its ground state is planar and nonmagnetic.

Basis sets↗
DOE OSTI2017

Cluster formation in precompound nuclei in the time-dependent framework

Background: Modern applications of nuclear time-dependent density functional theory (TDDFT) are often capable of providing quantitative description of heavy ion reactions. However, the structures of precompound (preequilibrium, prefission) states produced in heavy ion reactions are difficult to assess theoretically in TDDFT as the single-particle density alone is a weak indicator of shell structure and cluster states. Purpose: We employ the time-dependent nucleon localization function (NLF) to reveal the structure of precompound states in nuclear reactions involving light and medium-mass ions. We primarily focus on spin saturated systems with N = Z . Furthermore, we study reactions with oxygen and carbon ions, for which some experimental evidence for α clustering in precompound states exists. Method: We utilize the symmetry-free TDDFT approach with the Skyrme energy density functional UNEDF1 and compute the time-dependent NLFs to describe 16 O + 16 O, 40 Ca + 16 O, 40 Ca + 40 Ca , and 16,18 O + 12 C collisions at energies above the Coulomb barrier. Results: We show that NLFs reveal a variety of time-dependent modes involving cluster structures. For instance, the 16 O + 16 O collision results in a vibrational mode of a quasimolecular α - 12 C - 12 C- α state. For heavier ions, a variety of cluster configurations are predicted. For the collision of 16,18 O + 12 C, we showed that the precompound system has a tendency to form α clusters. This result supports the experimental findings that the presence of cluster structures in the projectile and target nuclei gives rise to strong entrance channel effects and enhanced α emission. Conclusion: The time-dependent nucleon localization measure is a very good indicator of cluster structures in complex precompound states formed in heavy-ion fusion reactions. Finally, the localization reveals the presence of collective vibrations involving cluster structures, which dominate the initial dynamics of the fusing system.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2012

Relating Dynamic Properties to Atomic Structure in Metallic Glasses

Atomic packing in metallic glasses is not completely random but displays various degrees of structural ordering. While it is believed that local structures profoundly affect the properties of glasses, a fundamental understanding of the structure–property relationship has been lacking. In this article, we provide a microscopic picture to uncover the intricate interplay between structural defects and dynamic properties of metallic glasses, from the perspective of computational modeling. Computational methodologies for such realistic modeling are introduced. Exploiting the concept of quasi-equivalent cluster packing, we quantify the structural ordering of a prototype metallic glass during its formation process, with a new focus on geometric measures of subatomic “voids.” Atomic sites connected with the voids are found to be crucial in terms of understanding the dynamic, including vibrational and atomic transport, properties. Normal mode analysis is performed to reveal the structural origin of the anomalous boson peak (BP) in the vibration spectrum of the glass, and its correlation with atomic packing cavities. Through transition-state search on the energy landscape of the system, such structural disorder is found to be a facilitating factor for atomic diffusion, with diffusion energy barriers and diffusion pathways significantly varying with the degree of structural relaxation/ordering. The implications of structural defects for the mechanical properties of metallic glasses are also discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Global Transformations for Legacy Parallel Applications via Structural Analysis and Rewriting

Performance and scalability optimization of large HPC applications is currently a labor-intensive, manual process with very low productivity. Major difficulties come from the disaggregated environment for HPC application development: the compiler is only involved in local decisions (core or multithreaded domain), while a library-based, communication-oriented programming model realizes whole-machine parallelism. Realizing any major global change in such a disaggregated environment is very difficult and involves changing large portions of the source code. We present semi-automated techniques, based on structural analysis and rewriting, for performing global transformations on an HPC application source code. We present two case studies using the Self-Consistent Field (SCF) standalone benchmark as well as the Coupled Cluster (CCSD) module (2.9 million lines of Fortran code), a key module of the NWChem computational chemistry application. We demonstrate how structural rewriting techniques can be used to automate transformations that affect multiple sections of the application's source code. We show that the transformations can be applied in a systematic fashion across the source code bases with minimal manual effort. These transformations improve the scalability of the SCF benchmark by more than two orders of magnitude and the performance of the full CCSD module by a factor of 4.0.

legacy parallel applications↗
DOE OSTI2018

Green’s Function Coupled-Cluster Approach: Simulating Photoelectron Spectra for Realistic Molecular Systems

In this paper we present an efficient implementation for the analytical energy- dependent coupled cluster Green’s function with singles and doubles (GFCCSD) approach with our first practice being computing spectral functions of real molecular systems. Due to its algebraic structure, the presented method is highly scalable, and is capable of computing spectral function for a given molecular system in any energy region. Several typical examples have been given to demonstrate its capability of computing spectral functions not only in the valence band, but also in the core-level energy region. Satellite peaks have been observed in the inner valence band and core-level energy region where many-body effect becomes significant and single particle picture of ionization often breaks down. The accuracy test has been carried out by extensively comparing our GFCCSD results with experimental results as well as the theoretical results from other methods. It turns out GFCCSD method is able to provide qualitative or semi-quantitative level of description of ionization processes in both the core and valence regimes. To significantly improve the GFCCSD results for the main states, larger basis set can usually be employed, whereas the improvement of the GFCCSD results for the satellite states needs higher order many-body terms to be included in the GFCC implementation.

electronic structure theory↗
DOE OSTI2019

A map of the inorganic ternary metal nitrides

Exploratory synthesis in new chemical spaces is the essence of solid-state chemistry. However, uncharted chemical spaces can be difficult to navigate, especially when materials synthesis is challenging. Nitrides represent one such space, where stringent synthesis constraints have limited the exploration of this important class of functional materials. Here, we employ a suite of computational materials discovery and informatics tools to construct a large stability map of the inorganic ternary metal nitrides. Our map clusters the ternary nitrides into chemical families with distinct stability and metastability, and highlights hundreds of promising new ternary nitride spaces for experimental investigation - from which we experimentally realized seven new Zn- and Mg-based ternary nitrides. As a result, by extracting the mixed metallicity, ionicity and covalency of solid-state bonding from the density functional theory (DFT)-computed electron density, we reveal the complex interplay between chemistry, composition and electronic structure in governing large-scale stability trends in ternary nitride materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Membrane lipids drive formation of KRAS4b-RAF1 RBDCRD nanoclusters on the membrane

The oncogene RAS, extensively studied for decades, presents persistent gaps in understanding, hindering the development of effective therapeutic strategies due to a lack of precise details on how RAS initiates MAPK signaling with RAF effector proteins at the plasma membrane. Recent advances in X-ray crystallography, cryo-EM, and super-resolution fluorescence microscopy offer structural and spatial insights, yet the molecular mechanisms involving protein-protein and protein-lipid interactions in RAS-mediated signaling require further characterization. This study utilizes single-molecule experimental techniques, nuclear magnetic resonance spectroscopy, and the computational Machine-Learned Modeling Infrastructure (MuMMI) to examine KRAS4b and RAF1 on a biologically relevant lipid bilayer. MuMMI captures long-timescale events while preserving detailed atomic descriptions, providing testable models for experimental validation. Both in vitro and computational studies reveal that RBDCRD binding alters KRAS lateral diffusion on the lipid bilayer, increasing cluster size and decreasing diffusion. RAS and membrane binding cause hydrophobic residues in the CRD region to penetrate the bilayer, stabilizing complexes through β-strand elongation. These cooperative interactions among lipids, KRAS4b, and RAF1 are proposed as essential for forming nanoclusters, potentially a critical step in MAP kinase signal activation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2013

Calculation of the Gibbs Free Energy of Solvation and Dissociation of HCl in Water via Monte Carlo Simulations and Continuum Solvation Models

The free energy of solvation and dissociation of hydrogen chloride in water is calculated through a combined molecular simulation quantum chemical approach at four temperatures between T = 300 and 450 K. The free energy is first decomposed into the sum of two components: the Gibbs free energy of transfer of molecular HCl from the vapor to the aqueous liquid phase and the standard-state free energy of acid dissociation of HCl in aqueous solution. The former quantity is calculated using Gibbs ensemble Monte Carlo simulations using either Kohn-Sham density functional theory or a molecular mechanics force field to determine the system’s potential energy. The latter free energy contribution is computed using a continuum solvation model utilizing either experimental reference data or micro-solvated clusters. The predicted combined solvation and dissociation free energies agree very well with available experimental data. CJM was supported by the US Department of Energy,Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences. Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy.

McGrath, Matthew↗
DOE OSTI2015

Sensitivity of CoSi{sub 2} precipitation in silicon to extra-low dopant concentrations. II. First-principles calculations

The paper is the second part of the study on the influence of very low dopant content in silicon on CoSi{sub 2} precipitation during high-temperature cobalt ion implantation into transmission electron microscope samples. It deals with the computational justification of various assumptions used in Paper I when rationalizing the kinetics of cobalt clustering in ion-implanted intrinsic silicon (both undoped and containing low concentrations of phosphorus atoms). In particular, it is proven that divacancies are efficient nucleation centers for the new Co-Si phase. It is shown that the capture of vacancies and divacancies on phosphorus atoms increases their lifetime in silicon matrix, but practically does not affect the mechanism of their interaction with interstitial cobalt atoms. Finally, it is demonstrated that the mobility of phosphorus interstitials at temperatures of our experiment is orders of magnitude higher than might be expected from the published literature data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Cluster perturbation theory X: A parallel implementation of Lagrangian perturbation series for the coupled cluster singles and doubles ground-state energy through fifth order

We describe an efficient implementation of cluster perturbation and Møller-Plesset Lagrangian energy series through fifth order that target the coupled cluster singles and doubles energy utilizing the resolution of the identity approximation. We illustrate the computational performance of the implementation by performing ground state energy calculations on systems with up to 1200 basis functions using a single node and by comparison to conventional CCSD calculations. We further show that our hybrid MPI/OMP parallel implementation that also utilizes graphical processing units can be used to obtain fifth order energies on systems with almost 1200 basis functions with a 90 minute "time to solution" running on Frontier at Oak Ridge National Laboratory.

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

dCache on Steroids - Delegated Storage Solutions

For over a decade, dCache.org has delivered a robust software used at more than 80 Universities and research institutes around the world, allowing these sites to provide reliable storage services for the WLCG experiments as well as many other scientific communities. The flexible architecture of dCache allows running it in a wide variety of configurations and platforms - from a SoC based all-in-one Raspberry-Pi up to hundreds of nodes in a multipetabyte installation. Due to lack of managed storage at the time, dCache implemented data placement, replication and data integrity directly. Today, many alternatives are available: S3, GlusterFS, CEPH and others. While such solutions position themselves as scalable storage systems, they cannot be used by many scientific communities out of the box. The absence of community-accepted authentication and authorization mechanisms, the use of product specific protocols and the lack of namespace are some of the reasons that prevent wide-scale adoption of these alternatives. Most of these limitations are already solved by dCache. By delegating low-level storage management functionality to the above-mentioned new systems and providing the missing layer through dCache, we provide a solution which combines the benefits of both worlds - industry standard storage building blocks with the access protocols and authentication required by scientific communities. In this paper, we focus on CEPH, a popular software for clustered storage that supports file, block and object interfaces. CEPH is often used in modern computing centers, for example as a backend to OpenStack services. We will show prototypes of dCache running with a CEPH backend and discuss the benefits and limitations of such an approach. As a result, we will also outline the roadmap for supporting ‘delegated storage’ within the dCache releases.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2025

Boosting H I -Galaxy Cross-Clustering Signal through Higher-Order Cross-Correlations

After reionization, neutral hydrogen (${\rm H\, \small {I}}$) traces the large-scale structure (LSS) of the Universe, enabling ${\rm H\, \small {I}}$ intensity mapping (IM) to capture the LSS in 3D and constrain key cosmological parameters. We present a new framework utilizing higher-order cross-correlations to study ${\rm H\, \small {I}}$ clustering around galaxies, tested using real-space data from the IllustrisTNG300 simulation. This approach computes the joint distributions of k-nearest neighbor (kNN) optical galaxies and the ${\rm H\, \small {I}}$ brightness temperature field smoothed at relevant scales (the kNN-field framework), providing sensitivity to all higher-order cross-correlations, unlike two-point statistics. To simulate ${\rm H\, \small {I}}$ data from actual surveys, we add random thermal noise and apply a simple foreground cleaning model, filtering out Fourier modes of the brightness temperature field with k ∥ < k min,∥ . Under current levels of thermal noise and foreground cleaning, typical of a Canadian Hydrogen Intensity Mapping Experiment (CHIME)-like survey, the ${\rm H\, \small {I}}$-galaxy cross-correlation signal in our simulations, using the kNN-field framework, is detectable at >30σ across r = [3, 12] h –1 Mpc. In contrast, the detectability of the standard two-point correlation function (2PCF) over the same scales depends strongly on the foreground filter: a sharp k ∥ filter can spuriously boost detection to 8σ due to position-space ringing, whereas a less sharp filter yields no detection. Nonetheless, we conclude that kNN-field cross-correlations are robustly detectable across a broad range of foreground filtering and thermal noise conditions, suggesting their potential for enhanced constraining power over 2PCFs.

79 ASTRONOMY AND ASTROPHYSICS↗