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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Dimethyl methylphosphonate adsorption and decomposition on MoO 2 as studied by ambient pressure x-ray photoelectron spectroscopy and DFT calculations

Organophosphonates range in their toxicity and are used as pesticides, herbicides, and chemical warfare agents (CWAs). Few laboratories are equipped to handle the most toxic molecules, thus simulants such as dimethyl methylphosphonate (DMMP), are used as a first step in studying adsorption and reactivity on materials. Benchmarked by combined experimental and theoretical studies of simulants, calculations offer an opportunity to understand how molecular interactions with a surface changes upon using a CWA. However, most calculations of DMMP and CWAs on surfaces are limited to adsorption studies on clusters of atoms, which may differ markedly from the behavior on bulk solid-state materials with extended surfaces. We have benchmarked our solid-state periodic calculations of DMMP adsorption and reactivity on MoO 2 with ambient pressure x-ray photoelectron spectroscopy studies (APXPS). Furthermore, DMMP is found to interact strongly with a MoO 2 film, a model system for the MoOxcomponent in the ASZM-TEDA.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Kinetics of the Changes of Thermal Decomposition Spectra of Polybutylmethacrylate–Fullerene C{sub 60} Composite Subjected to Ultraviolet Irradiation

Abstract—The kinetics of ultraviolet induced transformation of polybutylmethacrylate has been described by using thermal decomposition mass-spectra. The enhancement of the neat polymer decomposition at low temperatures is observed in the spectra after low irradiation doses. Further growth of irradiation dose results in the decrease of the total amount of the monomer formed upon thermal decomposition. In the case of the polybutylmethacrylate–fullerene C{sub 60} composite the changes of the spectra are observed in the same range of irradiation doses, however, the spectral shapes and intensities have different response to irradiation compared to neat polymer. The spectral changes are interpreted to be a consequence of binding between fullerene molecule and the products of decomposition of the side ester groups.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Rheology and dynamics of a solvent segregation driven gel (SeedGel)

Bicontinuous structures promise applications in a broad range of research fields, such as energy storage, membrane science, and biomaterials. Kinetically arrested spinodal decomposition is found responsible for stabilizing such structures in different types of materials. A recently developed solvent segregation driven gel (SeedGel) is demonstrated to realize bicontinuous channels thermoreversibly with tunable domain sizes by trapping nanoparticles in a particle domain. As the mechanical properties of SeedGel are very important for its future applications, a model system is characterized by temperature-dependent rheology. The storage modulus shows excellent thermo-reproducibility and interesting temperature dependence with the maximum storage modulus observed at an intermediate temperature range (around 28 °C). SANS measurements are conducted at different temperatures to identify the macroscopic solvent phase separation during the gelation transition, and solvent exchange between solvent and particle domains that is responsible for this behavior. Further, the long-time dynamics of the gel is further studied by X-ray Photon Correlation Spectroscopy (XPCS). The results indicate that particles in the particle domain are in a glassy state and their long-time dynamics are strongly correlated with the temperature dependence of the storage modulus.

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

Partial fillings of the bosonic $E$ 8 quantum Hall state

Here, we study bosonic topological phases constructed from electrons. In addition to a bulk excitation energy gap, these bosonic phases also have a fermion energy gap, below which all local excitations in the bulk and on the edge are even combinations of electrons. We focus on chiral phases, in which all low-energy edge excitations move in the same direction, that arise from the short-range entangled $E_8$ quantum Hall state, the bosonic analog of the filled lowest Landau level of electrons. The $E_8$ edge-state theory features an $E_8$ Kac-Moody symmetry that can be decomposed into ${\cal G}_A \times {\cal G}_B$ subalgebras, such as $SU(3) \times E_6$, $SO(M) \times SO(16-M)$, and $G_2 \times F_4$. (Here, $\{SO(M) \}$, $\{SU(N)\}$, and $\{E_8, G_2, F_4 \}$ denote orthogonal, unitary, and exceptional Lie algebras.) Using these symmetry decompositions, we construct exactly solvable coupled-wire model Hamiltonians for families of long-range entangled ${\cal G}_A$ or ${\cal G}_B$ bosonic fractional quantum Hall states that "partially fill" the $E_8$ state and are pairwise related by a generalized particle-hole symmetry. These long-range entangled states feature either Abelian or non-Abelian topological order. Some support the emergence of non-local Dirac and Majorana fermions, Ising anyons, metaplectic anyons, Fibonacci anyons, as well as deconfined $\mathbb{Z}_2$ gauge fluxes and charges.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

On the nature of active sites for formic acid decomposition on gold catalysts

Formic acid decomposition has been studied experimentally on supported gold nanoparticles with strong evidence showing the critical role of gold clusters in the subnanometer range in catalyzing the reaction. However, there is a lack of theoretical studies capable of explaining these experimental observations. In this work, without accounting for support effects, vapor phase formic acid decomposition was studied systematically on sub-nanometric gold clusters from Au 4 to Au 25 , among which several candidate Au clusters were identified as a promising active site model for the Au/SiC catalysts. Combining theoretical and experimental results suggested that the active site on Au/SiC catalysts could be represented by an Au 18 cluster, on which the reaction rates calculated from the microkinetic model closely match the experimentally measured rates. On Au 18 , formic acid decomposition proceeds through the same formate mediated pathway as that on extended Au surfaces (HCOOH → HCOO + H → CO 2 + 2H → CO 2 + H 2 ), with the reaction taking place on a triangular Au 3 site where the reactive Au atoms have a coordination number of 5. Despite the fact that other Au clusters among those studied, including Au17 and Au19 which also expose the same triangular Au 3 site, they were not found to be an accurate representation of the active sites, suggesting an atom-specific activity of gold clusters for formic acid decomposition.

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

Highly Efficient and Scalable Compound Decomposition of Two-Electron Integral Tensor and Its Application in Coupled Cluster Calculations

The representation and storage of two-electron integral tensors are vital in large- scale applications of accurate electronic structure methods. Low-rank representation and efficient storage strategy of integral tensors can significantly reduce the numerical overhead and consequently time-to-solution of these methods. In this paper, by combining pivoted incomplete Cholesky decomposition (CD) with a follow-up truncated singular vector decomposition (SVD), we develop a decomposition strategy to approximately represent the two-electron integral tensor in terms of low-rank vectors. A systematic benchmark test on a series of 1-D, 2-D, and 3-D carbon-hydrogen systems demonstrates high efficiency and scalability of the compound two-step decomposition of the two-electron integral tensor in our implementation. For the size of atomic basis set N_b ranging from ~ 100 up to ~ 2, 000, the observed numerical scaling of our implementation shows O(N_b^{2.5~3}) versus O(N_b^{3~4}) of single CD in most of other implementations. More importantly, this decomposition strategy can significantly reduce the storage requirement of the atomic-orbital (AO) two-electron integral tensor from O(N_b^4) to O(N_b^2 log_{10}(N_b)) with moderate decomposition thresholds. The accuracy tests have been performed using ground- and excited-state formulations of coupled- cluster formalism employing single and double excitations (CCSD) on several bench- mark systems including the C_{60} molecule described by nearly 1,400 basis functions. The results show that the decomposition thresholds can be generally set to 10^{-4} to 10^{-3} to give acceptable compromise between efficiency and accuracy.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Baseline projections for Latin America: base-year assumptions, key drivers and greenhouse emissions

This article provides an overview of the base-year assumptions and core baseline projections for the set of models participating in the LAMP and CLIMACAP projects. Here we present the range in core baseline projections for Latin America, and identify key differences between model projections including how these projections compare to historic trends. We find relatively large differences across models in base year assumptions related to population, GDP, energy and CO 2 emissions due to the use of different data sources, but also conclude that this does not influence the range of projections. We find that population and GDP projections across models span a broad range, comparable to the range represented by the set of Shared Socioeconomic Pathways (SSPs). Kaya-factor decomposition indicates that the set of core baseline scenarios mirrors trends experienced over the past decades. Emissions in Latin America are projected to rise as result of GDP and population growth and a minor shift in the energy mix toward fossil fuels. Most scenarios assume a somewhat higher GDP growth than historically observed and continued decline of population growth. Minor changes in energy intensity or energy mix are projected over the next few decades.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

A Literature Review of Shock Sensitivity Changes of TATB Due to Thermal Cycling

Insensitive high explosives (IHEs) based on 1,3,5-triamino 2,4,6-trinitro-benzene (TATB) are the IHEs of choice for use in nuclear warheads over conventional high explosives when safety is the only consideration, because they are very insensitive to thermal or mechanical initiation stimuli. It is this inherent insensitivity to high temperatures, shock, and impact, which provides detonation design challenges when designing TATB explosive systems while at the same time providing a significant level of protection against accidental initiation. Although classified as IHE, over the past few years the focus on explosive safety has demonstrated that the shock sensitivity of TATB is influenced with respect to temperature. A number of studies have been performed on TATB and TATB formulations, plastic bonded explosives (PBX) 9502, and LX-17-01 (LX-17), which demonstrates the increase in shock sensitivity of the explosive after it has been preheated or thermally cycled over various temperature ranges. Many studies suggest the change in sensitivity is partly due to the decomposition rates of the temperature elevated TATB. Others point to the coefficient of thermal expansion, the crystalline structures of TATB and/or the combination of all factors, which create voids which can become active hot spots. During thermal cycling, TATB is known to undergo an irreversible increase in specific volume called ratchet growth. This increase in specific volume correlates to a decrease in density. This decrease in density and increase in volume, demonstrate the creations of additional void spaces which could serve as potential new initiation hot spots thus, increasing the overall sensitivity of the HE. This literature review evaluates the published works to understand why the shock sensitivity of TATB-based plastic bonded explosives (PBXs) changes with temperature.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
NASA NTRS1983

The Correlation of Structural, Chemical, and Electronic Properties of Small Metal Particles and Their Alloys

The low pressure interaction of CO with small Ru particles supported on ultrahigh vacuum (UHV) cleaved mica was studied using flash thermal desorption, Auger electron microscopy, transmission electron microscopy, and transmission electron diffraction. Average particle sizes for these experiments varied between 1.2 and 16 nm. A careful search for CO decomposition on the Ru particles revealed no evidence of dissociaiton over a temperature range and pressure range of 300 to 550 C and 10 to the minus 11th power to 10 to the minus 6th millibar, respectively. Cas and heat treatments caused significant morphological changes and dispersion in the Ru particles, which affected CO desorptiom These effects were dependent on the particle size.

Source record↗
NASA NTRS1994

Detection of signature consistent with cosmological time dilation in gamma-ray bursts

If gamma ray bursts are at cosmological distances-as suggested by their isotropic distribution on the sky and by their number-intensity relation-then the burst profiles will be stretched in time, by an amount proportional to the redshift, 1 + Z. We have tested data from the Compton Gamma Ray Observatory's (CGRO's) Burst and Transient Source Experiment (BATSE) for such time dilation. Out of 590 bursts observed by BATSE, 131 bursts were analyzed; bursts with durations shorter than 1.5 s were excluded. We used three tests to compare the timescales of bright and dim bursts, the latter, on average, being more distant than the former. Our measures of timescale are constructed to avoid selection effects arising from intensity differences by rescaling all bursts to fiducial levels of peak intensity and noise bias. (1) We found that the total rescaled count above background for the dim burst ensemble is approximately twice that for the brightest bursts-translating into longer durations for the dim bursts. (2) Wavelet-transform decompositions of the burst profiles confirmed that this dilation operates over a broad range of timescales. (3) Structure on the shortest timescales was examined using a procedure which aligns the highest peaks of profiles from which the noise has been optimally removed using a wavelet threshold technique. In all three tests, the dim bursts are stretched by a factor of approximately 2 relative to the bright ones, over seven octaves of timescale. We calibrated the measurements by dilating synthetic bursts that approximate the temporal characteristics of bright BATSE bursts. Results are consistent with bursts at BATSE's peak-flux completeness limit being at cosmological distances corresponding to Z approximately equal to 1, and thus with independent cosmological interpretations of the BATSE number-intensity relation. Alternative explanations of our results, arising from the nature of physical processes in bursts, are still possible.

Norris, J. P.↗
DOE OSTI2018

The Composition of Intermediate Products of the Thermal Decomposition of (NH{sub 4}){sub 2}ZrF{sub 6} to ZrO{sub 2} from Vibrational-Spectroscopy Data

Thermal decomposition of (NH{sub 4}){sub 2}ZrF{sub 6} resulting in ZrO{sub 2} formation within the temperature range of 20°–750°С has been investigated by means of thermal and X-ray diffraction analysis and IR and Raman spectroscopy. It has been established that thermolysis proceeds in six stages. The vibrational-spectroscopy data for the intermediate products of thermal decomposition have been obtained, systematized, and summarized.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Beam Energy Dependence of the Third Harmonic of Azimuthal Correlations in Au+Au Collisions at RHIC

In this paper, we present results from a harmonic decomposition of two-particle azimuthal correlations measured with the STAR detector in Au + Au collisions for energies ranging from √sNN = 7.7 to 200 GeV. The third harmonic v$2\atop{3}${ 2 } = , where Φ1 - Φ2 is the angular difference in azimuth, is studied as a function of the pseudorapidity difference between particle pairs Δη = η1-η2 . Nonzero v$2\atop{3}${ 2 } is directly related to the previously observed large- Δη narrow- ΔΦ ridge correlations and has been shown in models to be sensitive to the existence of a low viscosity quark gluon plasma phase. For sufficiently central collisions, v$2\atop{3}${ 2 } persist down to an energy of 7.7 GeV, suggesting that quark gluon plasma may be created even in these low energy collisions. In peripheral collisions at these low energies, however, v$2\atop{3}${ 2 } is consistent with zero. Finally, when scaled by the pseudorapidity density of charged-particle multiplicity per participating nucleon pair, v$2\atop{3}${ 2 } for central collisions shows a minimum near √sNN = 20 GeV .

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Optimized Lie–Trotter–Suzuki decompositions for two and three non-commuting terms

Lie–Trotter–Suzuki decompositions are an efficient way to approximate operator exponentials exp ( t H ) when H is a sum of n (non-commuting) terms which, individually, can be exponentiated easily. They are employed in time-evolution algorithms for tensor network states, digital quantum simulation protocols, path integral methods like quantum Monte Carlo, and splitting methods for symplectic integrators in classical Hamiltonian systems. Here, we provide optimized decompositions up to order t 6 . The leading error term is expanded in nested commutators (Hall bases) and we minimize the 1-norm of the coefficients. For n = 2 terms, several of the optima we find are close to those in McLachlan (1995). Generally, our results substantially improve over unoptimized decompositions by Forest, Ruth, Yoshida, and Suzuki. We explain why these decompositions are sufficient to efficiently simulate any one- or two-dimensional lattice model with finite-range interactions. This follows by solving a partitioning problem for the interaction graph.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2005

Reduced-Order Modeling of a Heaving Airfoil

A reduced-order model of a flapping airfoil is developed using Proper Orthogonal Decomposition (POD). The proper basis functions, developed from snapshots of full Navier-Stokes simulations, are used for a Galerkin projection of the governing equations. The resulting coupled, nonlinear ordinary di.erential equations have a low dimension because the first few basis members capture most of the energy of the flow. The reduced-order model is used to simulate heaving motions that are both similar to and different from the motion(s) used to generate the basis functions, and the errors in the model are quantified. Several methods are used to generate mode sets that can be used over a range of heaving parameters, including snapshots from one, two, and multiple Navier-Stokes simulations. As snapshots from additional simulations are added to the decomposition, the mode sets become richer and can simulate a wider range of parameter space, at some computational cost. Whereas the POD method is fully applicable in three dimensions, the simulation technique based on a body-fixed and body-fitted grid suffers large overhead when extended to three dimensions. To reduce the overhead, an embedding technique is discussed which embeds the solid wing into a fixed Cartesian grid. The wing, which can now have multiple pieces and also be flexible, is represented by a distribution of body forces. This distribution is determined to give exactly the flow around a flapping wing.

Haj-Hariri, H.↗
DOE OSTI2021

Coarse Woody Debris Decomposition Assessment Tool: Model validation and application

Coarse woody debris (CWD) is a significant component of the forest biomass pool; hence a model is warranted to predict CWD decomposition and its role in forest carbon (C) and nutrient cycling under varying management and climatic conditions. A process-based model, CWDDAT (Coarse Woody Debris Decomposition Assessment Tool) was calibrated and validated using data from the FACE (Free Air Carbon Dioxide Enrichment) Wood Decomposition Experiment utilizing pine ( Pinus taeda ), aspen ( Populous tremuloides ) and birch ( Betula papyrifera ) on nine Experimental Forests (EF) covering a range of climate, hydrology, and soil conditions across the continental USA. The model predictions were evaluated against measured FACE log mass loss over 6 years. Four widely applied metrics of model performance demonstrated that the CWDDAT model can accurately predict CWD decomposition. The R 2 (squared Pearson’s correlation coefficient) between the simulation and measurement was 0.80 for the model calibration and 0.82 for the model validation ( P <0.01). The predicted mean mass loss from all logs was 5.4% lower than the measured mass loss and 1.4% lower than the calculated loss. The model was also used to assess the decomposition of mixed pine-hardwood CWD produced by Hurricane Hugo in 1989 on the Santee Experimental Forest in South Carolina, USA. The simulation reflected rapid CWD decomposition of the forest in this subtropical setting. The predicted dissolved organic carbon (DOC) derived from the CWD decomposition and incorporated into the mineral soil averaged 1.01 g C m -2 y -1 over the 30 years. The main agents for CWD mass loss were fungi (72.0%) and termites (24.5%), the remainder was attributed to a mix of other wood decomposers. These findings demonstrate the applicability of CWDDAT for large-scale assessments of CWD dynamics, and fine-scale considerations regarding the fate of CWD carbon.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Tensor-decomposition techniques for ab initio nuclear structure calculations: From chiral nuclear potentials to ground-state energies

The computational resources needed to generate the ab initio solution of the nuclear many-body problem for increasing mass number and/or accuracy necessitates innovative developments to improve upon (i) the storage of many-body operators and (ii) the scaling of many-body methods used to evaluate nuclear observables. The storing and efficient handling of many-body operators with high particle ranks is currently one of the major bottlenecks limiting the applicability range of ab initio studies with respect to mass number and accuracy. Recently, the application of tensor decomposition techniques to many-body tensors has proven highly beneficial to reduce the computational cost of ab initio calculations in quantum chemistry and solid-state physics. The impact of applying state-of-the-art tensor factorization techniques to modern nuclear Hamiltonians derived from chiral effective field theory is investigated. Subsequently, the error induced by the tensor decomposition of the input Hamiltonian on ground-state energies of closed-shell nuclei calculated via second-order many-body perturbation theory is benchmarked. The first proof-of-principles application of tensor-decomposition techniques to the nuclear Hamiltonian is performed. Two different tensor formats are investigated by systematically benchmarking the approximation error on matrix elements stored in various bases of interest. The analysis is achieved while including normal-ordered three-nucleon interactions that are nowadays used as input to the most advanced ab initio calculations in medium-mass nuclei. With the aid of the factorized Hamiltonian, the second-order perturbative correction to ground-state energies is decomposed and the scaling properties of the underlying tensor network are discussed. The employed tensor formats are found to lead to an efficient data compression of two-body matrix elements of the nuclear Hamiltonian. In particular, the sophisticated tensor hypercontraction scheme yields low tensor ranks with respect to both harmonic-oscillator and Hartree-Fock single-particle bases. It is found that the tensor rank depends on the two-body total angular momentum J for which one performs the decomposition, which is itself directly related to the sparsity of the corresponding tensor. Furthermore, including normal-ordered two-body contributions originating from three-body interactions does not compromise the efficient data compression. Ultimately, the use of factorized matrix elements authorizes controlled approximations of the exact second-order ground-state energy corrections. In particular, a small enough error is obtained from low-rank factorizations in He4,O16, and Ca40. It is presently demonstrated that tensor-decomposition techniques can be efficiently applied to systematically approximate the nuclear many-body Hamiltonian in terms of lower-rank tensors. Beyond the input Hamiltonian, tensor-decomposition techniques can be envisioned to scale down the cost of state-of-the-art nonperturbative many-body methods in order to extend ab initio studies to (i) higher precisions, (ii) larger masses, and (iii) nuclei of doubly open-shell character.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗