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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 1,207 records · Page 67
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Integrating LEO and GEO Observations: Toward Optimal Summertime Satellite Precipitation Retrieval

Abstract Reliable quantitative precipitation estimation with a rich spatiotemporal resolution is vital for understanding the Earth’s hydrological cycle. Precipitation estimation over land and coastal regions is necessary for addressing the high degree of spatial heterogeneity of water availability and demand, and for resolving the extremes that modulate and amplify hazards such as flooding and landslides. Advancements in computation power along with unique high spatiotemporal and spectral resolution data streams from passive meteorological sensors aboard geosynchronous Earth-orbiting (GEO) and low Earth-orbiting (LEO) satellites offer exciting opportunities to retrieve information about surface precipitation phenomena using data-driven machine learning techniques. In this study, the capabilities of U-Net–like architecture are investigated to map instantaneous, summertime surface precipitation intensity at the spatial resolution of 2 km. The calibrated brightness temperature products from the Global Precipitation Measurement (GPM) Microwave Imager (GMI) radiometer are combined with multispectral images (visible, near-infrared, and infrared bands) from the Advanced Baseline Imager (ABI) aboard the GOES-R satellites as main inputs to the U-Net–like precipitation algorithm. Total precipitable water and 2-m temperature from the Global Forecast System (GFS) model are also used as auxiliary inputs to the model. The results show that the U-Net–like algorithm can capture fine-scale patterns and intensity of surface precipitation at high spatial resolution over stratiform and convective precipitation regimes. The evaluations reveal the potential of extracting relevant, high spatial features over complex surface types such as mountainous regions and coastlines. The algorithm allows users to interpret the inputs’ importance and can serve as a starting point for further exploration of precipitation systems within the field of hydrometeorology.

Meteorology & Atmospheric Sciences↗
DOE OSTI2021

Bragg Coherent Diffraction Imaging for In Situ Studies in Electrocatalysis

Electrocatalysis is at the heart of a broad range of physicochemical applications that play an important role in the present and future of a sustainable economy. Among the myriad of different electrocatalysts used in this field, nanomaterials are of ubiquitous importance. An increased surface area/volume ratio compared to bulk makes nanoscale catalysts the preferred choice to perform electrocatalytic reactions. Bragg coherent diffraction imaging (BCDI) was introduced in 2006 and since has been applied to obtain 3D images of crystalline nanomaterials. BCDI provides information about the displacement field, which is directly related to strain. Lattice strain in the catalysts impacts their electronic configuration and, consequently, their binding energy with reaction intermediates. Even though there have been significant improvements since its birth, the fact that the experiments can only be performed at synchrotron facilities and its relatively low resolution to date (~10 nm spatial resolution) have prevented the popularization of this technique. Herein, we will briefly describe the fundamentals of the technique, including the electrocatalysis relevant information that we can extract from it. Subsequently, we review some of the computational experiments that complement the BCDI data for enhanced information extraction and improved understanding of the underlying nanoscale electrocatalytic processes. We next highlight success stories of BCDI applied to different electrochemical systems and in heterogeneous catalysis to show how the technique can contribute to future studies in electrocatalysis. Finally, we outline current challenges in spatiotemporal resolution limits of BCDI and provide our perspectives on recent developments in synchrotron facilities as well as the role of machine learning and artificial intelligence in addressing them.

bragg coherent diffraction imaging↗
DOE OSTI2025

Nanocluster Active Sites Formed on Heterogeneous Thermal Catalysts and Electrocatalysts by Operando Reactive Environments

Here, in this Viewpoint, we summarize our recent studies in this endeavor, ending with a forward-looking perspective into the remaining challenges and open questions for consideration by the catalysis community. Through a computationally efficient framework of systematically investigating metal atom ejection from and migration onto metal surfaces, leading to the formation of metal atom clusters, we show that the surface of a metal catalyst is dynamic and much less rigid than previously thought. We suggest that the operando formed metal atom clusters are novel active sites, which can dominate the activity of steps or kinks (let aside terraces) from where their constituent atoms were ejected. Through more readily responding to reaction conditions by forming catalytically active clusters, solid metal catalysts approach not only homogeneous catalyst motifs, thus establishing a bridge between homogeneous and heterogeneous catalysis, but also liquid metals which have been suggested to be better than traditional heterogeneous catalysts.

adsorption↗
DOE OSTI2015

Reassessment of uncertainties for the PU-MET-INTER-002 benchmark - 14432

Uncertainty for the PU-MET-INTER-002 benchmark of ZPR-6/10 was unusually large for a ZPR assembly and was dominated by the uncertainties in matrix tube pitch and composition uncertainties for plutonium, graphite and stainless steel plates. The original uncertainty analysis for PU-MET-INTER-002 was limited by computer resources, software and the nuclear data available in 2002, all of which have been improved since. An as-built Monte Carlo model of ZPR-6/10 was used to quantify components of the transformation from the detailed model to a simplified RZ benchmark in 2002. Compositional uncertainties were estimated based upon TWODANT calculations of the RZ benchmark model (20 group, S{sub 8} - P{sub 1}). MC{sup 2}-2 was used with END/B-V.2 data to generate homogenized cross section data for TWODANT. The MC{sup 2}-2 calculations did not account for lattice cell spatial heterogeneity which was driven by the manual process required to generate ∼80 modifications to the deterministic model and by the software limitations of MC{sup 2}-2. Improvements to DIF3D-VARIANT, development of the MC{sup 2}-3 and BuildZPRModel codes, and better computer resources make accurate 3D transport calculations of reactivity changes practical today. BuildZPRModel imports the as-built geometry and creates a 'drawer' homogenized DIF3D model where each radial DIF3D mesh is the exact size of a single ZPR matrix tube and drawer. A MC{sup 2}-3 input is constructed for each drawer to produce homogenized cross section data where the spatial cell heterogeneity is captured by solving a 1D MOC transport calculation on the ultrafine energy group level. Collapsing 3D drawers into 1D MC{sup 2}-3 drawer models follows conventional procedures and is done by BuildZPRModel. MCNP6 was used to re-compute relevant geometry components of the uncertainty using ENDF/B-VII.0 data with the as-built model. Changes in the geometry components compared with earlier results are insignificant. DIF3D calculations of the compositional uncertainties were performed using 33, 70, 116, 230, 425, and 703 group energy structures and selectively combined with P{sub 3}-P{sub 7} transport approximations and P{sub 1} and P{sub 3} scattering kernels. 3D diffusion theory calculations were also performed for comparison. Many composition uncertainty components were essentially unchanged with the updated methodology. However, the dominant experimental uncertainty for PU-MET-INTER-002 is the composition of stainless steel. The new calculations reduce the stainless steel uncertainty from ∼115 pcm to ∼70 pcm which significantly reduces the total uncertainty for PU-MET-INTER-002. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2024

Structural characterization of ligand binding and pH-specific enzymatic activity of mouse Acidic Mammalian Chitinase

Chitin is an abundant biopolymer and pathogen-associated molecular pattern that stimulates a host innate immune response. Mammals express chitin-binding and chitin-degrading proteins to remove chitin from the body. One of these proteins, Acidic Mammalian Chitinase (AMCase), is an enzyme known for its ability to function under acidic conditions in the stomach but is also active in tissues with more neutral pHs, such as the lung. Here, we used a combination of biochemical, structural, and computational modeling approaches to examine how the mouse homolog (mAMCase) can act in both acidic and neutral environments. We measured kinetic properties of mAMCase activity across a broad pH range, quantifying its unusual dual activity optima at pH 2 and 7. We also solved high-resolution crystal structures of mAMCase in complex with oligomeric GlcNAcn, the building block of chitin, where we identified extensive conformational ligand heterogeneity. Leveraging these data, we conducted molecular dynamics simulations that suggest how a key catalytic residue could be protonated via distinct mechanisms in each of the two environmental pH ranges. These results integrate structural, biochemical, and computational approaches to deliver a more complete understanding of the catalytic mechanism governing mAMCase activity at different pH. Engineering proteins with tunable pH optima may provide new opportunities to develop improved enzyme variants, including AMCase, for therapeutic purposes in chitin degradation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Unified Nusselt- and Sherwood-number correlations in axisymmetric finite-gap stagnation and rotating-disk flows

This paper develops a unified analysis of stagnation flow heat and mass transport, considering both semi-infinite domains and finite gaps, with and without rotation of the stagnation surface. An important objective is to derive Nusselt- and Sherwood-number correlations that represent heat and mass transport at the stagnation surface. The approach is based on computationally solving the governing conservation equations in similarity form as a boundary-value problem. The formulation considers ideal gases and incompressible fluids. The correlated results depend on fluid properties in terms of Prandtl, Schmidt, and Damkohler numbers. Heterogeneous chemistry at the stagnation surface is represented as a single first-order reaction. A composite Reynolds number represents the combination of stagnation flows with and without stagnation-surface rotation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Dynamic behavior of molecular Pd-acetate trimers and dimers in heterogeneous vinyl acetate synthesis

Vinyl acetate monomer (VAM) is a crucial intermediate in the production of various polymers. While molecular Pd-acetate trimers and dimers, such as Pd 3 (OAc) 6 and K 2 Pd 2 (OAc) 6 , are known to form on potassium acetate (KOAc)-promoted PdAu catalysts during heterogeneous VAM synthesis, their mechanistic role remains unclear. Here, we study the dynamics of different Pd-acetate species by utilizing in situ and operando crystallographic and spectroscopic characterizations combined with computational modeling on monometallic Pd model catalysts. The promoter-free catalyst expectedly shows low catalytic activity and VAM selectivity, corresponding to the complete reduction of Pdn(OAc) 2n species to form Pd 0 and PdC x nanoparticles. Conversely, noticeable quantities of K n Pd 2 (OAc) n+4 species remain on the KOAc-promoted catalyst, leading to smaller nanoparticle formation with 10 times the activity and double the selectivity for VAM. This study reveals that molecular Pd-acetate trimers and dimers are significant indicators of catalytic performance and highlights their structurally dynamic nature in heterogeneous vinyl acetate chemistry.

Jacobs, Hunter P. [Rice Univ., Houston, TX (United↗
DOE OSTI2017

Exploring new topography-based subgrid spatial structures for improving land surface modeling

Topography plays an important role in land surface processes through its influence on atmospheric forcing, soil and vegetation properties, and river network topology and drainage area. Land surface models with a spatial structure that captures spatial heterogeneity, which is directly affected by topography, may improve the representation of land surface processes. Previous studies found that land surface modeling, using subbasins instead of structured grids as computational units, improves the scalability of simulated runoff and streamflow processes. In this study, new land surface spatial structures are explored by further dividing subbasins into subgrid structures based on topographic properties, including surface elevation, slope and aspect. Two methods (local and global) of watershed discretization are applied to derive two types of subgrid structures (geo-located and non-geo-located) over the topographically diverse Columbia River basin in the northwestern United States. In the global method, a fixed elevation classification scheme is used to discretize subbasins. The local method utilizes concepts of hypsometric analysis to discretize each subbasin, using different elevation ranges that also naturally account for slope variations. The relative merits of the two methods and subgrid structures are investigated for their ability to capture topographic heterogeneity and the implications of this on representations of atmospheric forcing and land cover spatial patterns. Results showed that the local method reduces the standard deviation (SD) of subgrid surface elevation in the study domain by 17 to 19 % compared to the global method, highlighting the relative advantages of the local method for capturing subgrid topographic variations. The comparison between the two types of subgrid structures showed that the non-geo-located subgrid structures are more consistent across different area threshold values than the geo-located subgrid structures. Altogether the local method and non-geo-located subgrid structures effectively and robustly capture topographic, climatic and vegetation variability, which is important for land surface modeling.

58 GEOSCIENCES↗
DOE OSTI2023

Constraint energy minimizing generalized multiscale finite element method for multi-continuum Richards equations

In fluid flow simulation, the multi-continuum model is a useful strategy. When the heterogeneity and contrast of coefficients are high, the system becomes multiscale, and some kinds of reduced order methods are demanded. Combining these techniques with nonlinearity, we will consider in this paper a dual-continuum model which is generalized as a multi-continuum model for a coupled system of nonlinear Richards equations as unsaturated flows, in complex heterogeneous fractured porous media; and we will solve it by a novel multiscale approach utilizing the constraint energy minimizing generalized multiscale finite element method (CEM-GMsFEM). In particular, such a nonlinear system will be discretized in time and then linearized by Picard iteration (whose global convergence is proved theoretically). Subsequently, we tackle the resulting linearized equations by the CEM-GMsFEM and obtain proper offline multiscale basis functions to span the multiscale space (which contains the pressure solution). More specifically, we first introduce two new sources of samples, and the GMsFEM is used over each coarse block to build local auxiliary multiscale basis functions via solving local spectral problems, that are crucial for detecting high-contrast channels. Second, per oversampled coarse region, local multiscale basis functions are created through the CEM as constrainedly minimizing an energy functional. Various numerical tests for our approach reveal that the error converges with the coarse-grid size and that only few oversampling layers as well as basis functions are needed.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Computational Design of Active Site Structures with Improved Transition-State Scaling for Ammonia Synthesis

Here, the Haber–Bosch process for the reduction of atmospheric nitrogen to ammonia is one of the most optimized heterogeneous catalytic reactions, but there are aspects of the industrial process that remain less than ideal. It has been shown that the activity of metal catalysts is limited by a Brønsted–Evans–Polanyi (BEP) scaling relationship between the reaction and transition-state energies for N 2 dissociation, leading to a negligible production rate at ambient conditions and a modest rate under harsh conditions. In this study, we use density functional theory (DFT) calculations in conjunction with mean-field microkinetic modeling to study the rate of NH 3 synthesis on model active sites that require the singly coordinated dissociative adsorption of N atoms onto transition metal atoms. Our results demonstrate that this ”on-top” binding of nitrogen exhibits significantly improved scaling behavior, which can be rationalized in terms of transition-state geometries and leads to considerably higher predicted activity. While synthesis of these model systems is likely challenging, the stabilization of such an active site could enable thermochemical ammonia synthesis under more benign conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Probabilistic effects of porosity and chemical kinetics on the shock initiation of an octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) based explosive

In this work, we investigate the effects of porosity and chemical reactivity on the shock initiation of an HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine)-based polymer bonded explosive due to thin flyer impact using two-dimensional mesoscale simulations. Microstructural samples are computationally generated, and the calculated shock response is compared to experiments. The sample dimensions are 0.1×1.05 mm 2 , and each sample accounts for grain scale heterogeneities, including randomized grain morphology and pore spacing. Simulations are performed using the Lawrence Livermore National Laboratory (LLNL) arbitrary Lagrangian–Eulerian multi-physics code ALE3D. Chemistry and equation of states are handled with LLNL's thermochemical code Cheetah. We employ a modified Arrhenius-based chemical kinetics model that scales the temperature exponent fitting parameter with flyer shock conditions. This new model is calibrated to the mean response of experimental shock initiation thresholds for three separate Kapton flyer thicknesses. A simplified shock initiation criterion is proposed, which classifies the macroscale initiation response based on cross-sectional temperature profiles of the shocked sample. This criterion is used to further investigate the probabilistic response of the sample to variations in the mean porosity and chemical kinetics rate, and we find an inverse correlation between the shock pressure and the confidence interval of the experimental threshold velocity. Furthermore, the methodology presented in this work for quantifying the probabilistic nature of shock initiation is material agnostic. These mesoscale studies may be used to inform continuum scale models and expedite the development of future, tailored energetic formulations.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Preparing NERSC users for Cori, a Cray XC40 system with Intel many integrated cores

The newest NERSC supercomputer Cori is a Cray XC40 system consisting of 2,388 Intel Xeon Haswell nodes and 9,688 Intel Xeon-Phi “Knights Landing” (KNL) nodes. Compared to the Xeon-based clusters NERSC users are familiar with, optimal performance on Cori requires consideration of KNL mode settings; process, thread, and memory affinity; fine-grain parallelization; vectorization; and use of the high-bandwidth MCDRAM memory. This paper describes our efforts preparing NERSC users for KNL through the NERSC Exascale Science Application Program, Web documentation, and user training. We discuss how we configured the Cori system for usability and productivity, addressing programming concerns, batch system configurations, and default KNL cluster and memory modes. Here, system usage data, job completion analysis, programming and running jobs issues, and a few successful user stories on KNL are presented.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

OpenMP 4.5 Validation and Verification Suite for Device Offload

OpenMP has been widely adopted for shared memory systems for over a decade. With the heterogeneity trend in architectures rapidly growing, the programming model needed to evolve such that applications could not only be ported to traditional CPUs but also to accelerators often acting as discrete or integrated devices to CPUs. To that end, OpenMP started to provide support for heterogeneous systems since 2013 when the version 4.0 of the specification was ratified. OpenMP 4.5 is being enhanced to cover major requirements of Exascale Computing Project (ECP) applications. As a result it is time-critical to ensure that the implementations of the 4.5 features are correct and conforming to the specification. This paper focuses on building a Validation and Verification testsuite that will test and present results for several offloading features implemented in compilers such as Clang, IBM XL C/C++, CCE, and GCC. We have results for our testsuite on TITAN, Summitdev and Summit at the Oak Ridge National Lab. We will highlight some of the ambiguities we encountered in the process of validating and verifying feature implementations. We also make the testsuite available for anyone to use and will walk the readers through the infrastructure and the workflow of the testsuite. A website has been built to capture our efforts narrated in this paper https://crpl.cis.udel.edu/ompvvsollve.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2022

Sensitivity Analysis for Solutions to Heterogeneous Nonlocal Systems. Theoretical and Numerical Studies

The paper presents a collection of results on continuous dependence for solutions to nonlocal problems under perturbations of data and system parameters. The integral operators appearing in the systems capture interactions via heterogeneous kernels that exhibit different types of weak singularities, space dependence, even regions of zero-interaction. Here, the stability results showcase explicit bounds involving the measure of the domain and of the interaction collar size, nonlocal Poincaré constant, and other parameters. In the nonlinear setting, the bounds quantify in different L p norms the sensitivity of solutions under different nonlinearity profiles. The results are validated by numerical simulations showcasing discontinuous solutions, varying horizons of interactions, and symmetric and heterogeneous kernels.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

A space-time adaptive finite element method with exponential time integrator for the phase field model of pitting corrosion

In this paper we propose a space-time adaptive finite element method for the phase field model of pitting corrosion, which is a parabolic partial differential equation system consisting of a phase variable and a concentration variable. A major challenge in solving this phase field model is that the problem is very stiff, which makes the time step size extremely small for standard temporal discretizations. Another difficulty is that a high spatial resolution is required to capture the steep gradients within the diffused interface, which results in very large number of degrees of freedom for uniform meshes. To overcome the stiffness of this model, we combine the Rosenbrock–Euler exponential integrator with Crank–Nicolson scheme for the temporal discretization. Moreover, by exploiting the fact that the speed of the corroding interface decreases with time, we derive an adaptive time stepping formula. For the spatial approximation, we propose a simple and efficient strategy to generate adaptive meshes that reduces the computational cost significantly. Thus, the proposed method utilizes local adaptivity and mesh refinement for efficient simulation of the corrosive dissolution over long times in heterogeneous media with complex microstructures. We also present an extensive set of numerical experiments in both two and three dimensional spaces to demonstrate efficiency and robustness of the proposed method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Understanding Reaction Networks through Controlled Approach to Equilibrium Experiments Using Transient Methods

We report a combined experimental/theoretical approach to studying heterogeneous gas/solid catalytic processes using low-pressure pulse response experiments achieving a controlled approach to equilibrium that combined with quantum mechanics (QM)-based computational analysis provides information needed to reconstruct the role of the different surface reaction steps. We demonstrate this approach using model catalysts for ammonia synthesis/decomposition. Polycrystalline iron and cobalt are studied via low-pressure TAP (temporal analysis of products) pulse response, with the results interpreted through reaction free energies calculated using QM on Fe-BCC(110), Fe-BCC(111), and Co-FCC(111) facets. In TAP experiments, simultaneous pulsing of ammonia and deuterium creates a condition where the participation of reactants and products can be distinguished in both forward and reverse reaction steps. This establishes a balance between competitive reactions for D* surface species that is used to observe the influence of steps leading to nitrogen formation as the nitrogen product remains far from equilibrium. Here, the approach to equilibrium is further controlled by introducing delay timing between NH 3 and D 2 which allows time for surface reactions to evolve before being driven in the reverse direction from the gas phase. The resulting isotopic product distributions for NH 2 D, NHD 2 , and HD at different temperatures and delay times and NH 3 /D 2 pulsing order reveal the role of the N 2 formation barrier in controlling the surface concentration of NH x * species, as well as providing information on the surface lifetimes of key reaction intermediates. Conclusions derived for monometallic materials are used to interpret experimental results on a more complex and active CoFe bimetallic catalyst.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Effects of Dissolution Regimes on Flow Channelization and Solute Transport in 3D Fracture Networks: Insights From Graph‐Based Reactive Transport Modeling

We investigate how mineral dissolution reshapes flow pathways and solute transport in three‐dimensional discrete fracture networks using a computationally efficient graph‐based reactive transport model. The DFNs are inspired by field‐site observations of fractured carbonate and represent realistic connectivity and structural heterogeneity. Flow is simulated with the Reynolds equation, and dissolution follows first‐order kinetics with diffusive limitations captured through an effective mass‐transfer coefficient. By systematically varying two key dimensionless parameters, the effective Damköhler number (Da), governing reaction versus advection rates, and a transport parameter (Da), analogous to the Thiele modulus, distinct flow channelization regimes emerge: mildly channelized at low G, highly channelized at intermediate Da, and extreme wormhole formation at high Da and low G. Eulerian and Lagrangian analyses, including breakthrough curves, particle tortuosity, dispersivity, and flow channeling indicators quantitatively characterize the progression of dissolution‐driven network restructuring. Across all regimes, initial fracture heterogeneity persists. The results underscore how the interplay between this initial structure, advection, reaction, and diffusion critically shapes subsurface flow pathways, with implications for applications ranging from groundwater remediation to enhanced geothermal systems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

A Reduced-Order Aggregated Model for Parallel Inverter Systems with Virtual Oscillator Control

This paper introduces a reduced-order aggregated model for parallel-connected inverters controlled with virtual oscillator control (VOC). The premise of VOC is to modulate inverter dynamics to emulate those of nonlinear oscillators with the goal of realizing a stable ac microgrid in the absence of communication, synchronous generation, or a stiff grid. To obtain a reduced-order model for a system of parallel-connected inverters with VOC, we first formulate a set of scaling laws that describe how the controller and filter parameters of a given inverter depend on its voltage and power rating. Subsequently, we show that N parallel inverters which adhere to this scaling law can be modeled with the same structure and hence the same computational burden of the model of a single inverter. The proposed aggregate model is experimentally validated on a system of three parallel inverters with heterogeneous power ratings.

24 POWER TRANSMISSION AND DISTRIBUTION↗