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At least 1,675 records · Page 93
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Multifunctional Catalysts for the Tandem Reactions of Oxygenates

Industrially-relevant catalytic reactions rarely consist of a simple sequence of elementary steps. Moreover, kinetic coupling of multiple reactions on a catalyst surface is highly desired for process intensification and improved energy efficiency for large scale chemical transformations. The shifting landscape of hydrocarbon chemical feedstocks in the US also motivates research on the selective conversion of more complex molecules. One desirable type of catalytic reaction is the reduction of carboxylic acids that are produced from biomass feedstocks to their corresponding alcohols. The proposed research explores the fundamental importance of hydrogen spillover on a multifunctional catalyst for carboxylic acid reduction with H 2 composed of metal particles coupled to metal oxide particles. Recent work has demonstrated the excellent performance of supported tungsten oxide clusters for carboxylic acid reduction, but only after they are promoted with a late transition metal such as palladium. Elucidating the active state of the catalyst and the associated reaction mechanism for acid reduction on that active state are the overall goals of the proposed project and successful completion will enable future design of efficient multifunctional catalysts. The critically important role of the metal promoter is hypothesized to be its ability to dissociate H2 and spillover atomic H to the support. Although hydrogen spillover is a well-recognized phenomenon in catalysis, its role in both catalyst activation and catalytic turnover are still unresolved. The study combined materials synthesis, characterization, reactivity testing, and molecular simulations, to explore the effect of hydrogen chemical potential on the formation of the active catalytic sites and on the steady state catalytic reduction of carboxylic acid. Varying the hydrogen chemical potential through modification of the gas conditions, support composition, and metal loading to modulated the structure and catalytic performance of the reducible metal oxide. Dual function catalysts containing supported Pd and WO x species co-located on a non-reducible carrier (silica) and a reducible carrier (titania) were synthesized and characterized by electron microscopy, temperature-programmed reduction, and chemisorption. Spectroscopic methods such as X-ray absorption and UV-vis were also used to evaluate the catalysts, which were used in the reduction of propionic acid to aldehyde and alcohol. Quantum chemical calculations, including ab initio phase diagrams provided molecular insights into the H spillover phenomenon.

09 BIOMASS FUELS↗
NASA NTRS2002

Scale Dependence of Statistics of Spatially Averaged Rain Rate Seen in TOGA COARE Comparison with Predictions from a Stochastic Model

A characteristic feature of rainfall statistics is that they in general depend on the space and time scales over which rain data are averaged. As a part of an earlier effort to determine the sampling error of satellite rain averages, a space-time model of rainfall statistics was developed to describe the statistics of gridded rain observed in GATE. The model allows one to compute the second moment statistics of space- and time-averaged rain rate which can be fitted to satellite or rain gauge data to determine the four model parameters appearing in the precipitation spectrum - an overall strength parameter, a characteristic length separating the long and short wavelength regimes and a characteristic relaxation time for decay of the autocorrelation of the instantaneous local rain rate and a certain 'fractal' power law exponent. For area-averaged instantaneous rain rate, this exponent governs the power law dependence of these statistics on the averaging length scale $L$ predicted by the model in the limit of small $L$. In particular, the variance of rain rate averaged over an $L \times L$ area exhibits a power law singularity as $L \rightarrow 0$. In the present work the model is used to investigate how the statistics of area-averaged rain rate over the tropical Western Pacific measured with ship borne radar during TOGA COARE (Tropical Ocean Global Atmosphere Coupled Ocean Atmospheric Response Experiment) and gridded on a 2 km grid depends on the size of the spatial averaging scale. Good agreement is found between the data and predictions from the model over a wide range of averaging length scales.

Kundu, Prasun K.↗
DOE OSTI2025

Beyond CCSD(T) Accuracy at Lower Scaling with Auxiliary Field Quantum Monte Carlo

We introduce a black-box auxiliary field quantum Monte Carlo (AFQMC) approach to perform highly accurate electronic structure calculations using configuration interaction singles and doubles (CISD) trial states. This method consistently provides more accurate energy estimates than coupled cluster singles and doubles with perturbative triples (CCSD(T)), often regarded as the gold standard in quantum chemistry. This level of precision is achieved at a lower asymptotic computational cost, scaling as O(N 6 ) compared to the O(N 7 ) scaling of CCSD(T). Furthermore, we provide numerical evidence supporting these findings through results for challenging main group and transition metal-containing molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2000

A Coupled Plasma-Sheath Model for High Density Sources

High density, low pressure plasmas are used for etching and deposition in microelectronics fabrication processes. The process characteristics are strongly determined by the ion energy distribution (IED) and the ion flux arriving at the substrate that are responsible for desorption of etch products and neutral dissociation at the surface. The ion flux and energy are determined by a self- consistent modeling of the bulk plasma, where the ions and the neutral radicals are produced, and the sheath, where the ions are accelerated. Due to their widely different time scales, it is a formidable task to self-consistently resolve non-collisional sheath in a high density bulk plasma model. In this work, we first describe a coupled plasma-sheath model that attempts to resolve the non-collisional sheath in a reactor scale model. Second, we propose a semianalytical radio frequency (RF) sheath model to improve ion dynamics.

Bose, Deepak↗
NASA NTRS1990

Electrostatic lower hybrid waves excited by electromagnetic whistler mode waves scattering from planar magnetic-field-aligned plasma density irregularities

This paper presents a theoretical model for electrostatic lower hybrid waves excited by electromagnetic whistler mode waves propagating in regions of the magnetosphere and the topside ionosphere, where small-scale magnetic-field-aligned plasma density irregularities are thought to exist. In this model, the electrostatic waves are excited by linear mode coupling as the incident electromagnetic whistler mode waves scatter from the magnetic-field-aligned plasma density irregularities. Results indicate that high-amplitude short-wavelength (5 to 100 m) quasi-electrostatic whistler mode waves can be excited when electromagnetic whistler mode waves scatter from small-scale planar magnetic-field-aligned plasma density irregularities in the topside ionosphere and magnetosphere.

Bell, T. F.↗
NASA NTRS2001

Ab Initio Calculations of Anharmonic Vibrational Spectroscopy for Hydrogen Fluoride (HF)n (n=3,4) and Mixed Hydrogen Fluoride/Water (HF)n(H20)n (n=1,2,4) Clusters

Anharmonic vibrational frequencies and intensities are computed for hydrogen fluoride clusters (HF)n with n=3,4 and mixed clusters of hydrogen fluoride with water (HF)n(H2O)n where n=1,2. For the (HF)4(H2O)4 complex, the vibrational spectra are calculated at the harmonic level, and anharmonic effects are estimated. Potential energy surfaces for these systems are obtained at the MP2/TZP level of electronic structure theory. Vibrational states are calculated from the potential surface points using the correlation-corrected vibrational self-consistent field (CC-VSCF) method. The method accounts for the anharmonicities and couplings between all vibrational modes and provides fairly accurate anharmonic vibrational spectra that can be directly compared with experimental results without a need for empirical scaling. For (HF)n, good agreement is found with experimental data. This agreement shows that the MP2 potential surfaces for these systems are reasonably reliable. The accuracy is best for the stiff intramolecular modes, which indicates the validity of MP2 in describing coupling between intramolecular and intermolecular degrees of freedom. For (HF)n(H2O)n experimental results are unavailable. The computed intramolecular frequencies show a strong dependence on cluster size. Intensity features are predicted for future experiments.

Chaban, Galina M.↗
DOE OSTI2025

Understanding latent timescales in neural ordinary differential equation models of advection-dominated dynamical systems

The neural ordinary differential equation (ODE) framework has shown considerable promise in recent years in developing highly accelerated surrogate models for complex physical systems characterized by partial differential equations (PDEs). For PDE-based systems, state-of-the-art neural ODE strategies leverage a two-step procedure to achieve this acceleration: a nonlinear dimensionality reduction step provided by an autoencoder, and a time integration step provided by a neural-network based model for the resultant latent space dynamics (the neural ODE). This work explores the applicability of such autoencoder-based neural ODE strategies for PDEs in which advection terms play a critical role. More specifically, alongside predictive demonstrations, physical insight into the sources of model acceleration (i.e., how the neural ODE achieves its acceleration) is the scope of the current study. Such investigations are performed by quantifying the effects of both autoencoder and neural ODE components on latent system time-scales using eigenvalue analysis of dynamical system Jacobians. To this end, the sensitivity of various critical training parameters – de-coupled versus end-to-end training, latent space dimensionality, and the role of training trajectory length, for example – to both model accuracy and the discovered latent system timescales is quantified. Furthermore, this work specifically uncovers the key role played by the training trajectory length (the number of rollout steps in the loss function during training) on the latent system timescales: larger trajectory lengths correlate with an increase in limiting neural ODE time-scales, and optimal neural ODEs are found to recover the largest time-scales of the full-order (ground-truth) system. Demonstrations are performed across fundamentally different unsteady fluid dynamics configurations influenced by advection: (1) the Kuramoto–Sivashinsky equations (2) Hydrogen-Air channel detonations (the compressible reacting Navier–Stokes equations with detailed chemistry), and (3) 2D Atmospheric flow.

Advection-dominated dynamical systems↗
NASA NTRS1994

Development of a Hybrid Gas Detector/Phoswich for Hard X-Ray Astronomy

A hybrid detector is under development for use as a balloon-borne instrument in hard x-ray astronomy. The detector provides broad band coverage by coupling an optical avalanche chamber to a phoswich. The optical avalanche chamber yields superior instrument response at low energies while the scintillator takes over at the higher energies where the gas becomes transparent: at 25 keV, the addition of the gas chamber improves the energy resolution by a factor of 2.5 and the spatial resolution by a factor of 10 as compared to the stand-alone response of the phoswich. A half-scale prototype instrument is being constructed for test purposes and to help resolve a number of design questions involving the coupling of the two components.

Pimperl, M. M.↗
DOE OSTI2021

On steady alternate bars forced by a localized asymmetric drag distribution in erodible channels

Studying the effect of different in-stream fluvial turbines siting on river morphodynamics allowed us to witness the onset of a time-averaged, large-scale, alternate distortion of bed elevations, which could not be exclusively related to the turbine rotor blockage. The longitudinal profiles of this two-dimensional bathymetric perturbation resemble those of steady fluvial bars. In this contribution we generalize the problem addressing a spatially impulsive, asymmetric distribution of drag force in the channel cross-section. Furthermore, this is experimentally investigated through the deployment of differently sized grids perpendicular to the flow, and analytically explored as a finite perturbation of an open channel flow over an erodible sediment layer, as described by a coupled flow–sediment shallow water equation. The steady solutions of this fluvial morphodynamic problem, physically represented by alternate bars scaling with the channel width, highlight the importance of the resonant conditions in defining the spatial extent of the bed deformation. The equations further suggest that in very shallow flows any asymmetric obstruction may lead to an upstream propagation of the steady bars, consistent with previous studies on the effects of channel curvature. In broad terms, this study provides the preliminary framework to control the onset of river meandering through imposed finite perturbations of the cross-section. In a more applied sense, it provides a tool to predict non-local scour–deposition patterns associated with the deployment of energy converters or other flow obstructions.

42 ENGINEERING↗
NASA NTRS2018

Coordinating AgMIP Data and Models Across Global and Regional Scales for 1.5°C and 2.0°C Assessments

The Agricultural Model Intercomparison and Improvement Project (AgMIP) has developed novel methods for Coordinated Global and Regional Assessments (CGRA) of agriculture and food security in a changing world. The present study aims to perform a proof of concept of the CGRA to demonstrate advantages and challenges of the proposed framework. This effort responds to the request by the UN Framework Convention on Climate Change (UNFCCC) for the implications of limiting global temperature increases to 1.5°C and 2.0°C above pre-industrial conditions. The protocols for the 1.5°C/2.0°C assessment establish explicit and testable linkages across disciplines and scales, connecting outputs and inputs from the Shared Socio-economic Pathways (SSPs), Representative Agricultural Pathways (RAPs), Half a degree Additional warming, Prognosis and Projected Impacts (HAPPI) and Coupled Model Intercomparison Project Phase 5 (CMIP5) ensemble scenarios, global gridded crop models, global agricultural economics models, site-based crop models and within-country regional economics models. The CGRA consistently links disciplines, models and scales in order to track the complex chain of climate impacts and identify key vulnerabilities, feedbacks and uncertainties in managing future risk. CGRA proof-of-concept results show that, at the global scale, there are mixed areas of positive and negative simulated wheat and maize yield changes, with declines in some bread basket regions, at both 1.5°C and 2.0°C. Declines are especially evident in simulations that do not take into account direct CO2 effects on crops. These projected global yield changes mostly resulted in increases in prices and areas of wheat and maize in two global economics models. Regional simulations for 1.5°C and 2.0°C using site-based crop models had mixed results depending on the region and the crop. In conjunction with price changes from the global economics models, productivity declines in the Punjab, Pakistan, resulted in an increase in vulnerable households and the poverty rate. This article is part of the theme issue ‘The Paris Agreement: understanding the physical and social challenges for a warming world of 1.5°C above pre-industrial levels’.

interdisciplinary↗
DOE OSTI2026

Neural-Network Inverse Design of SRF Cavities and Transmons for Bosonic Quantum Computation

Three-dimensional superconducting radio-frequency (SRF) cavities provide exceptionally long-lived electromagnetic modes and, when coupled to nonlinear elements such as transmon qubits, become promising architectures for bosonic quantum information processing. The inverse design of such systems, i.e., recovering device geometries that produce specified electromagnetic and coupling targets, is generally a one-to-many problem. The qubit-cavity coupling strength depends sensitively on both the transmon geometry and its position within the cavity's electromagnetic field. As these systems scale up and their design parameter spaces grow, the cost of conventional iterative simulation becomes prohibitive. We present two deep neural network (DNN) approaches that address this inverse-design problem at complementary levels of the design stack. The first proposes SRF cavity geometries that produce target cavity observables. The second proposes transmon qubit designs that produce target qubit-cavity parameters - the coupling rate, qubit frequency, and anharmonicity $(g, ν_q, α)$. The recovered candidate designs match the targets to within ~5% (cavity) and ~2% (transmon), confirmed by end-to-end re-simulation. Both approaches map desired device behavior directly to candidate designs, a fast alternative to the iterative simulation studies usually required.

Yaker, Joseph [Fermilab; Northwestern U.]↗
DOE OSTI2021

National direct-drive program on OMEGA and the National Ignition Facility

A major advantage of the laser direct-drive (DD) approach to ignition is the increased fraction of laser drive energy coupled to the hot spot and relaxed hot-spot requirements for the peak pressure and convergence ratios relative to the indirect-drive approach at equivalent laser energy. With the goal of a successful ignition demonstration using DD, the recently established national strategy has several elements and involves multiple national and international institutions. These elements include the experimental demonstration on OMEGA cryogenic implosions of hot-spot conditions relevant for ignition at MJ-scale energies available at the National Ignition Facility (NIF) and developing an understanding of laser-plasma interactions and laser coupling using DD experiments on the NIF. DD designs require reaching central stagnation pressures in excess of 100 Gbar. The current experiments on OMEGA have achieved inferred peak pressures of 56 Gbar (Regan et al 2016 Phys. Rev. Lett. 117 025001). Extensive analysis of the cryogenic target experiments and two- and three-dimensional simulations suggest that power balance, target offset, and target quality are the main limiting factors in target performance. In addition, cross-beam energy transfer (CBET) has been identified as the main mechanism reducing laser coupling. Reaching the goal of demonstrating hydrodynamic equivalence on OMEGA includes improving laser power balance, target position, and target quality at shot time. CBET must also be significantly reduced and several strategies have been identified to address this issue. (2016-01-01)

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Dynamical attractors in contracting spacetimes dominated by kinetically coupled scalar fields

We present non-perturbative numerical relativity simulations of slowly contracting spacetimes in which the scalar field driving slow contraction is coupled to a second scalar field through an exponential non-linear σ model-type kinetic interaction. These models are important because they can generate a nearly scale-invariant spectrum of super-Hubble density fluctuations fully consistent with cosmic microwave background observations. We show that the non-linear evolution rapidly approaches a homogeneous, isotropic and flat Friedmann-Robertson-Walker (FRW) geometry for a wide range of inhomogeneous and anisotropic initial conditions. Ultimately, we find, the kinetic coupling causes the evolution to deflect away from flat FRW and towards a novel Kasner-like stationary point, but in general this occurs on time scales that are too long to be observationally relevant.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRSDate not supplied

The Additive Manufacturing Moment Measure (AM3) Approach to Predictions of Solid Cooling Rate and Time Above Melt

Qualification of a laser powder bed fusion additive manufacturing (LPBF-AM) process requires knowledge of the multi-scale material physics during the process, per part. As the LPBF-AM build occurs, each moment is influenced by the process history. Knowledge of the build sequence can be used to generate a discretized time-space-condition point field that when coupled with a nearest neighbors’ calculation results in a generalized and fully parallel process model computation. This GPU accelerated approach was developed for part-scale analysis of build files along with in-situ process monitoring sensor data and is termed the “Additive Manufacturing Moment Measure” (AM3). The AM3 approach will be presented and then used to evaluate an AM Bench relevant geometry with synchronized in-situ process data, ex-situ nondestructive evaluation, and optical microscopy observations. These comparisons permit a better understanding of how the process actions can affect the LPBF-AM build quality and the signals generated during in-situ process monitoring.

Additive Manufacturing↗
NASA NTRS2000

Aerothermodynamic Analysis of Stardust Sample Return Capsule with Coupled Radiation and Ablation

An aerothermodynamic analysis of the forebody aeroshell of the Stardust Sample Return Capsule is carried out by using the axisymmetric viscous shock-layer equations with and without fully coupled radiation and ablation. Formulation of the viscous shock-layer equations with shoulder radius as the length scale and implementation of the Vigneron pressure condition allow resolution of the flowfield over the shoulder. With a predominantly supersonic outflow over the shoulder, a globally iterated solution or viscous shock-layer equations can be obtained. The stagnation-point results are obtained along a specified trajectory, whereas detailed calculations along the body are provided at the peak-heating point. The equilibrium calculations with ablation injection are the focus of the present study because of the lack of a general chemical nonequilibrium analysis that accounts for both surface and flowfield effect. The equilibrium calculations also provide a simple way to conserve surface (and flowfield) elemental composition for the current small ablation injection rates, where the surface elemental composition is a mixture of freestream and ablator elements. Therefore, the coupled laminar and turbulent flow solutions with radiation and ablation are obtained by using the equilibrium flow chemistry, whereas a nonequilibrium chemistry model is used for solutions without ablation and turbulence. Various computed results are compared with those obtained by the other researchers.

Gupta, Roop N.↗
NASA NTRS1992

Fast ionospheric feedback instability and substorm onset

A study suggesting that the Alfven resonator can play an important role in modifying the ionosphere on the time and space scales required to play a significant role in substorm formation is presented. Although the effect of magnetosphere-ionosphere coupling on the onset of substorms has been studied, the effects due to gradients of the Alfven speed along auroral field line were neglected. The large increase of the Alfven speed with altitude above the ionosphere creates an effective resonant cavity, which can lead to fluctuations in the electric and magnetic fields as well as in particle fluxes in the range 0.1 to 1 Hz. Such fluctuations can be observed from the ground as PiB pulsations associated with substorm onset. These fluctuations can be excited by a fast feedback instability, which can grow on time scales much less than the Alfven travel time between the ionosphere and the plasma sheet. The instability enhances the value of both the Pedersen and Hall conductivity, and may play a role in preparing the ionosphere for substorm onset.

Lysak, Robert L.↗
DOE OSTI2025

Coupled phase field damage and crystal plasticity analysis of intragranular fracture: The role of crystallographic orientation and voids

Damage evolution in engineering metal alloys at the grain scale exhibits significant microstructural heterogeneity and anisotropy. These heterogeneities create local hotspots for stress and strain localization, leading to void nucleation. Crystal orientation influences the active slip systems around voids, affecting lattice rotation and potentially forming discontinuities. At low triaxiality, voids may change shape due to lower stress, rotation, elongation, and coalescence. At high triaxiality, the correlation between crystal orientation and void growth rate becomes stronger, resembling the behavior observed in isolated single crystals. Therefore, understanding the effects of crystal orientation, heterogeneous strain, and defect evolution is crucial for single crystal fracture characterization. Here, in this work, a coupled phase-field damage (PFD) and crystal plasticity (CP) model is implemented within a finite element framework to analyze crystal deformation and failure. The CP method employs a dislocation density-based constitutive model, while intragranular failure is modeled using an anisotropic PFD method. The PFD model considers both the stored energy due to elastic stretching and the energy release due to defect formation and crack formation. A single crystal Al2219 with an intracrystalline spherical void is chosen to analyze fracture. The study finds that fracture propagation is strongly correlated with crystal orientations. This coupled CP-PFD model provides accurate failure prediction in crystalline materials by incorporating the effects of crystal orientations and existing voids. This study demonstrates how the local microstructure and defects influence plastic deformation and failure mechanisms in metal alloys.

Aluminum alloy↗
DOE OSTI2023

Physics Opportunities at a Beam Dump Facility at PIP-II and Beyond

The accelerator complex at Fermilab is currently undergoing improvements which will increase the available beam power to the complex and is known as Proton Improvement Plan-II (PIP-II). The PIP-II Linac is slated for operation near the end of this decade and will be the main proton driver for Fermilab experiments moving forward and provide the beam to LBNF/DUNE. However, the DUNE physics program requires only ~1% of the available protons provided by PIP-II. The Accelerator Complex Enhancement, or ACE, will provide further up grades in the 2030s in the form of increased power to LBNF along with a replacement for the Fermilab Booster which could also include an accumulator ring. A workshop was recently held at Fermilab in order to explore the physics possible when PIP-II is coupled with a fixed target or beam dump. The beam dump scenario pro vides an exciting opportunity to search for dark sector physics across detector threshold energy scales with examples being accelerator-produced dark matter, active-to-sterile neutrino oscillations, millicharged parti cles, and axion-like particles, which can be produced in the proton collisions with a fixed target. Additionally, experiments located at a PIP-II facility that is coupled to an accumulator ring would also be able to study coherent elastic neutrino-nucleus scattering, or CEvNS. In this talk, I will summarize the physics possible at a PIP-II beam dump facility and sensitivities to different dark sector physics and other beyond the Standard Model searches with detector concepts spanning from an eV-scale to MeV-scale detection threshold.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗