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Results for “heterogeneous processes”

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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Atomic-scale cryogenic electron microscopy imaging of self-assembled peptoid nanostructures

Amphiphilic polypeptoids with defined sequences, versatile in forming various nanostructures, are ideal for mimicking biomacromolecular structures. The predictive design of nanostructures depends on our understanding of the relationship between molecular structure and the locations of atoms in the nanostructure. Factors of importance include chain conformation, crystal motifs, and the arrangement of the molecules within the nanostructure. Here, this review introduces the cryogenic transmission electron microscopy (cryo-TEM) method, sorting and averaging unit cells in nanosheets for resolution enhancement and identifying structural heterogeneity. The resulting atomic-scale images reveal the presence of two types of crystal motifs. The impact of processing conditions, capping group chemistry, and side chain chemistry on structural heterogeneity and crystal motifs can be quantified. The 3D reconstruction of nanosheets, wherein atomic-scale corrugations were revealed, is introduced in this review. New developments in cryo-TEM, such as phase retrieval reconstruction, hold great promise for atomic-scale imaging of soft nanostructures.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Amount and reactivity of dissolved organic matter export are affected by land cover change from old‐growth to second‐growth forests in headwater ecosystems

Abstract Headwater forest ecosystems of the western USA generate a large portion of the dissolved organic matter (DOM) transported in streams across North America. Land cover changes that alter forest structure and species composition affect the quantity and composition of DOM transferred to aquatic ecosystems. Clear‐cut harvesting affects ~1% of the forest area of North America annually, leaving most western forests in varying stages of regrowth and the total area of old‐growth forest is decreasing. The consequences of this widespread management practice on watershed carbon cycling remain unknown. We investigated the role of land cover change, because of clear‐cut harvesting, from mixed‐species old‐growth to lodgepole pine‐dominated second‐growth forest on the character and reactivity of hillslope DOM exports. We evaluated inputs of DOM from litter leachates and export of DOM collected at the base of trenched hillslopes during a 3‐year period (2016–2018) at the Fraser Experimental Forest in north‐central Colorado, USA. Dissolved organic carbon and total dissolved nitrogen were higher in lateral subsurface flow draining old‐ versus second‐growth forest. Fluorescence spectroscopy showed that the DOM exported from the old‐growth forest was more heterogeneous and aromatic and that proteinaceous, microbially processed DOM components were more prevalent in the second‐growth forest. Biological oxygen demand assays revealed much lower microbial metabolism of DOM in litter leachate and subsurface exports from the old‐growth forest relative to second growth. Old‐growth and second‐growth forests are co‐mingled in managed ecosystems, and our findings demonstrate that land cover change from a mixture of conifer species to lodgepole pine dominance influences DOM inputs that can increase the reactivity of DOM transferred from terrestrial to aquatic ecosystems.

Fegel, Timothy S.↗
DOE OSTI2020

Atmospheric ice nuclei concentration measurements over a high altitude-station in the Western Ghats, India

Mixed-phase and ice clouds play a significant role in modulating the Indian summer monsoon rainfall, and modeling studies suggest that inaccurate representation of ice nucleating particles (INP) is one of the factors, which have resulted in a deficiency in the prediction of cloud properties and hydrological cycle. We do not understand the ice nucleation mechanisms to represent the ice formation in the model, and therefore more INP measurements at various supercooled temperatures are needed. This study reports for the first time real-time INP concentration at a high altitude station in the Western Ghats region of India, and these results will be used to constrain the ice nucleation parameterizations in the model. The variation of INP for any particular cloud condition can have strong microphysical responses of mixed-phase precipitation formation processes. Also, to improve the representation of heterogeneous ice nucleation, INP measurements of various types of aerosols commonly observed over the Indian region are needed. This study presents, the INP concentrations and daily concentration of non-refractory chemical composition (organics, sulfate, nitrate, ammonium, and chloride), cloud condensation nuclei (CCN), and aerosol size distribution. Spectrometer for Ice Nuclei (SPIN) was operated to measure INP concentration at the mountain site from August to December 2018. INP measurements were performed at three different temperatures (-25, -30, and - 34 °C) in the immersion freezing mode relevant for mixed-phase cloud conditions. The average INP concentrations approximately varied from 0.18 to 12.4 L-1, 0.39 to 24 L-1, 1.1 to 40.2 L-1 at -25, -30, and - 34 °C, respectively. These concentrations are within the concentrations reported in the literature from different regions across the globe. The air mass back trajectory analysis showed that continental air mass contains more INP compared to maritime air mass. The information on INP concentration and chemical characteristics of aerosol will help to improve heterogeneous ice nucleation parameterization in numerical models.

Kumar, Anil V.↗
DOE OSTI2021

Fracturing process of micro-concrete under uniaxial and triaxial compression: Insights from in-situ X-ray mechanical tests

This paper presents an experimental study of concrete at meso-scale (aggregates, macro-pores and mortar matrix) in order to get a better understanding of the local failure mechanisms known to drive the macroscopic mechanical behaviour of the material. The main originality comes from conducting in-situ X-ray mechanical tests on micro-concrete samples of realistic composition (including cement, sand, aggregates and water), under uniaxial compression and, for the first time, under triaxial compression at 5 MPa, 10 MPa and 15 MPa confining pressures. A timeseries analysis of the set of 3D images coming from each test allows for the measurement of the 3D kinematic fields (displacement and strain fields) throughout the experiments. The different failure patterns observed for each loading path are discussed, along with a quantification of the 3D fracturing processes at the scale of the largest heterogeneities (aggregates and macro-pores). With an increasing level of confinement, the transition from brittle to ductile response is observed, as well as an increase of the strength of the material. The pronounced impact of the meso-scale heterogeneities of concrete on their local failure mechanisms is highlighted. It is shown that strain localisation mainly originates between aggregates and mortar matrix, with the shape and location of the largest aggregates and macro-pores essentially driving the propagation of the cracking network.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Ultrasonic measurement of temperature distributions in extreme environments: Electrical power plants testing in utility-scale steam generators

Thermal heterogeneities within energy conversion and storage, material processing, nuclear processes, aerospace, and military applications are often inaccessible to characterization by insertion sensors. When sensor deployment is possible, conventional pointwise temperature probes quickly degrade when inserted into harsh environments typical of such processes. We developed spatially-resolved ultrasonic thermometry to noninvasively measure the spatial distributions of thermal properties in such applications, even when sizable thermal gradients are present. Our method divides the path of ultrasonic propagation into segments bound by echogenic features, which create echoes in pulse-echo mode, encoding the information about interior temperature distributions. We use the acquired ultrasonic responses to estimate the internal temperature distributions by solving an inverse problem or concatenating segmental estimates. This work describes the implementation and industrial testing of the developed method at a coal-fired electrical power generation plant. We inserted an echogenically segmented Inconel 625 waveguide into the combustion zone of the utility-scale boiler and continuously acquired ultrasonic data while keeping sensitive components away from the damaging combustion environment. The accuracy of the time-dependent temperature distributions reconstructed from the ultrasonic measurements was comparable to that of thermocouples. The resiliency of ultrasonic thermometry to harsh combustion conditions was far superior to conventional insertion sensors. The measurements obtained during plant operation captured daily steam generation cycles in response to changing customer demand and intermittent contributions of renewable power sources to the power grid. These measurements have revealed new insights into the relationship between the dynamic power generation load and the conditions inside the steam generator. As a result, the successful industrial testing of spatially-resolved ultrasonic thermometry in solids indicates that the developed technology has matured to become an attractive alternative to conventional sensing in solving challenging problems of long-term thermal characterizations in extreme environments.

42 ENGINEERING↗
DOE OSTI2021

Process Systems Engineering Perspective on the Design of Materials and Molecules

This paper aims to provide an overview of the current state of the art in molecule and material design and a perspective on open questions. First, we discuss the interplay between process design and the design of molecules and materials and then present the basic trade-offs and interdependencies that need to be considered in this integrated design problem. Second, we introduce methods and open questions in the area of processing materials, with special emphasis placed on heterogeneous catalysts due to their importance in the chemical industry. Finally, we discuss materials for photovoltaic cells as one example of a chemical product that is likely to help supply sustainable energy and address climate change concerns. This information presented here is based on presentations and discussions during the FIPSE-4 meeting in June 2018 (https://www.fi-in-pse.org/fipse-4- 2018).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Reconciling Work Functions and Adsorption Enthalpies for Implicit Solvent Models: A Pt (111)/Water Interface Case Study

Implicit solvent models are a computationally efficient method of representing solid/liquid interfaces prevalent in electrocatalysis, energy storage, and materials science. However, electronic structure changes induced at the metallic surface by the dielectric continuum are not fully understood. To address this, we perform DFT calculations for the Pt(111)/water interface, in order to compare Poisson–Boltzmann continuum solvation methods with ab initio molecular dynamics (AIMD) simulations of explicit solvent. We show that the implicit solvent cavity can be parametrized in terms of the electric dipole moment change at the equilibrated explicit Pt/water interface to obtain the potential of zero charge (PZC). We also compare the accuracy of aqueous enthalpies of adsorption of phenol on Pt(111) using geometry and charge density based dielectric cavitation methods. The ability to parametrize the cavity according to individual atoms, as afforded in the geometry based approach, is key to obtaining accurate enthalpy changes of adsorption under aqueous conditions. Additionally, we show that the electronic structure changes induced by explicit solvent and our proposed implicit solvent parametrization scheme yield comparable density difference profiles and d-band projected density of states. We therefore demonstrate the capability of implicit solvent approaches to capture both the energetics of adsorption processes and the main electronic effects of aqueous solvent on the metallic surface. Therefore, this work provides a scheme for computationally efficient simulations of interfacial processes for applications in areas such as heterogeneous catalysis and electrochemistry.

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

Regeneration of Active Surface Alloys during Cyclic Oxidation and Reduction: Oxidation of H 2 on Pd/Ag(111)

The surface morphology and composition of a catalyst during excursions between oxidizing and reducing conditions can change substantially, especially in bimetallic alloys. Both thermodynamic and kinetic factors play a role in determining the properties of alloy surfaces where the active phase may be a metastable state. Previously, Ag oxide reduction was shown to be dramatically enhanced when Pd is on the surface; however, Pd is more stable when dissolved in Ag, raising the question as to whether a highly active Pd surface state will persist over multiple reaction cycles—a requirement for catalytic function. Experiments herein demonstrate that the enhanced chemical functionality due to the presence of Pd on the surface is retained, based on the enhanced rate of silver oxide reduction over multiple oxidation/reduction cycles for a Pd/Ag(111) model. Repeated oxidation and reduction promote PdAg alloying and reversible structural and compositional changes are detected using X-ray photoelectron spectroscopy. Furthermore, this study establishes that metastable phases can persist in reactive processes on surfaces, indicating their potential in heterogeneous catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Shifts in evolutionary lability underlie independent gains and losses of root-nodule symbiosis in a single clade of plants

Abstract Root nodule symbiosis (RNS) is a complex trait that enables plants to access atmospheric nitrogen converted into usable forms through a mutualistic relationship with soil bacteria. Pinpointing the evolutionary origins of RNS is critical for understanding its genetic basis, but building this evolutionary context is complicated by data limitations and the intermittent presence of RNS in a single clade of ca. 30,000 species of flowering plants, i.e., the nitrogen-fixing clade (NFC). We developed the most extensive de novo phylogeny for the NFC and an RNS trait database to reconstruct the evolution of RNS. Our analysis identifies evolutionary rate heterogeneity associated with a two-step process: An ancestral precursor state transitioned to a more labile state from which RNS was rapidly gained at multiple points in the NFC. We illustrate how a two-step process could explain multiple independent gains and losses of RNS, contrary to recent hypotheses suggesting one gain and numerous losses, and suggest a broader phylogenetic and genetic scope may be required for genome-phenome mapping.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Operational Analytics Studies for ATLAS Distributed Computing: Data Popularity Forecast and Utilization of the WLCG Centers

Operational analytics is the direction of research related to the analysis of the current state of computing processes and the prediction of future states in order to anticipate imbalances and take timely measures to stabilize a complex system. There are two relevant areas in ATLAS Distributed Computing that are currently the focus of studies: user physics analysis including the forecast of popularity of data samples among users, and evaluating WLCG centers for their readiness to process user analysis payloads. Studying these areas is challenging due to the complexity involved, as it requires a comprehensive understanding of numerous boundary conditions typically found in large-scale distributed computing infrastructures. Forecasts of data popularity are problematic without the categorization of user tasks by their types (data transformation or physics analysis), which do not always appear on the surface but may induce noise, which introduces significant distortions for predictive analysis. Evaluating the WLCG resources by their analysis workloads is also a challenging task as it is necessary to find a balance between the workload of the resource, its performance, the waiting time for jobs on it, as well as the volume of jobs that it processes. This is especially difficult in a heterogeneous computing environment, where legacy resources are used along with modern high-performance machines. We will look at these areas of research in detail and discuss what tools and methods are used in our work, demonstrating results already obtained.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Prediction of hydration energies of adsorbates at Pt(111) and liquid water interfaces using machine learning

Aqueous phase heterogeneous catalysis is important to various industrial processes, including biomass conversion, Fischer–Tropsch synthesis, and electrocatalysis. Accurate calculation of solvation thermodynamic properties is essential for modeling the performance of catalysts for these processes. Explicit solvation methods employing multiscale modeling, e.g., involving density functional theory and molecular dynamics have emerged for this purpose. Although accurate, these methods are computationally intensive. This study introduces machine learning (ML) models to predict solvation thermodynamics for adsorbates on a Pt(111) surface, aiming to enhance computational efficiency without compromising accuracy. In particular, ML models are developed using a combination of molecular descriptors and fingerprints and trained on previously published water–adsorbate interaction energies, energies of solvation, and free energies of solvation of adsorbates bound to Pt(111). These models achieve root mean square error values of 0.09 eV for interaction energies, 0.04 eV for energies of solvation, and 0.06 eV for free energies of solvation, demonstrating accuracy within the standard error of multiscale modeling. Feature importance analysis reveals that hydrogen bonding, van der Waals interactions, and solvent density, together with the properties of the adsorbate, are critical factors influencing solvation thermodynamics. Furthermore, these findings suggest that ML models can provide rapid and reliable predictions of solvation properties. This approach not only reduces computational costs but also offers insights into the solvation characteristics of adsorbates at Pt(111)–water interfaces.

Adsorption↗
DOE OSTI2021

Amount and reactivity of dissolved organic matter export are affected by land cover change from old-growth to second-growth forests in headwater ecosystems

Headwater forest ecosystems of the western USA generate a large portion of the dissolved organic matter (DOM) transported in streams across North America. Land cover changes that alter forest structure and species composition affect the quantity and composition of DOM transferred to aquatic ecosystems. Clear-cut harvesting affects ~1% of the forest area of North America annually, leaving most western forests in varying stages of regrowth and the total area of old-growth forest is decreasing. The consequences of this widespread management practice on watershed carbon cycling remain unknown. We investigated the role of land cover change, because of clear-cut harvesting, from mixed-species old-growth to lodgepole pine-dominated second-growth forest on the character and reactivity of hillslope DOM exports. We evaluated inputs of DOM from litter leachates and export of DOM collected at the base of trenched hillslopes during a 3-year period (2016–2018) at the Fraser Experimental Forest in north-central Colorado, USA. Dissolved organic carbon and total dissolved nitrogen were higher in lateral subsurface flow draining old- versus second-growth forest. Fluorescence spectroscopy showed that the DOM exported from the old-growth forest was more heterogeneous and aromatic and that proteinaceous, microbially processed DOM components were more prevalent in the second-growth forest. Biological oxygen demand assays revealed much lower microbial metabolism of DOM in litter leachate and subsurface exports from the old-growth forest relative to second growth. Old-growth and second-growth forests are co-mingled in managed ecosystems, and our findings demonstrate that land cover change from a mixture of conifer species to lodgepole pine dominance influences DOM inputs that can increase the reactivity of DOM transferred from terrestrial to aquatic ecosystems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Automatic Rural Road Centerline Detection and Extraction from Aerial Images for a Forest Fire Decision Support System

To effectively manage the terrestrial firefighting fleet in a forest fire scenario, namely, to optimize its displacement in the field, it is crucial to have a well-structured and accurate mapping of rural roads. The landscape’s complexity, mainly due to severe shadows cast by the wild vegetation and trees, makes it challenging to extract rural roads based on processing aerial or satellite images, leading to heterogeneous results. This article proposes a method to improve the automatic detection of rural roads and the extraction of their centerlines from aerial images. This method has two main stages: (i) the use of a deep learning model (DeepLabV3+) for predicting rural road segments; (ii) an optimization strategy to improve the connections between predicted rural road segments, followed by a morphological approach to extract the rural road centerlines using thinning algorithms, such as those proposed by Zhang–Suen and Guo–Hall. After completing these two stages, the proposed method automatically detected and extracted rural road centerlines from complex rural environments. This is useful for developing real-time mapping applications.

Lourenço, Miguel (ORCID:0000000157673394)↗
DOE OSTI2026

The ocean model for E3SM global applications: Omega version 0.1.0 – a new high-performance computing code for exascale architectures

This paper introduces Omega, the Ocean Model for E3SM Global Applications. Omega is a new ocean model designed to run efficiently on high performance computing (HPC) platforms, including exascale heterogeneous architectures with accelerators, such as Graphics Processing Units (GPUs). Omega is written in C and uses the Kokkos performance portability library. These were chosen because they are well-supported and will help future-proof Omega for upcoming HPC architectures. Omega will eventually replace the Model for Prediction Across Scales-Ocean (MPAS-Ocean) in the US Department of Energy's (DOE's) Energy Exascale Earth System Model (E3SM). Omega runs on unstructured horizontal meshes with variable-resolution capability and implements the same horizontal discretization as MPAS-Ocean. This work documents the design and performance of Omega Version 0.1.0 (Omega-V0), which solves the shallow water equations with passive tracers and is the first step towards the full primitive equation ocean model. On Central Processing Units (CPUs), Omega-V0 is 1.4 times faster than MPAS-Ocean with the same configuration. Omega-V0 is more efficient on GPUs than CPUs on a per-watt basis – by a factor of 5.3 on Frontier and 3.6 on Aurora, two of the world's fastest exascale computers.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1976

Fe and Mg in plagioclase

Distribution coefficients for Fe and Mg between plagioclase and basaltic liquids were measured for lunar, terrestrial and synthetic systems. The data obtained imply that lunar anorthosites crystallized from relatively iron-rich liquids, that Fe/Mg zoning in plagioclase is an indicator of crystallization processes in basaltic magmas, and that Fe/Mg heterogeneity in plagioclase is a clue to the recognition of impact melts.

Longhi, J.↗
NASA NTRS1976

Chemistry, classification, and petrogenesis of Apollo 17 mare basalts

Major- and trace-element data is presented for a large number of petrographically diverse Apollo 17 basalts, and an attempt is made to evaluate what proportion of the total compositional variance can be attributed to near-surface crystal fractionation and what proportion to magma-generating processes such as partial melting and source heterogeneity. Three well-defined and self-consistent basalt types were identified on the basis of data for fine-grained, rapidly-chilled samples.

Rhodes, J. M.↗
NASA NTRS1979

Heterogeneous atmospheric reactions - Sulfuric acid aerosols as tropospheric sinks

The reaction probabilities of various atmospheric species incident on a bulk sulfuric acid surface are measured in order to determine the role of sulfuric acid aerosols as pollutant sinks. Reaction products and unreacted starting materials leaving a Knudsen cell flow reactor after collision at 300 K with a H2SO4 surface or a soot surface were detected by mass spectrometry. Significant collision reaction probabilities are observed on a H2SO4 surface for H2O2, HNO3, HO2NO2, ClONO2, N2O5, H2O and NH3, and on soot for NH3. Estimates of the contribution of heterogeneous reactions to pollutant removal under atmospheric conditions indicate that while aerosol removal in the stratosphere is insignificant (loss rate constants approximately 10 to the -10th/sec), heterogeneous reactions may be the dominant loss process for several tropospheric species (loss rate constant approximately 10 to the -5th/sec, comparable to photolysis rate constants).

Baldwin, A. C.↗
NASA NTRS1994

High Performance Parallel Analysis of Coupled Problems for Aircraft Propulsion

In order to predict the dynamic response of a flexible structure in a fluid flow, the equations of motion of the structure and the fluid must be solved simultaneously. In this paper, we present several partitioned procedures for time-integrating this focus coupled problem and discuss their merits in terms of accuracy, stability, heterogeneous computing, I/O transfers, subcycling, and parallel processing. All theoretical results are derived for a one-dimensional piston model problem with a compressible flow, because the complete three-dimensional aeroelastic problem is difficult to analyze mathematically. However, the insight gained from the analysis of the coupled piston problem and the conclusions drawn from its numerical investigation are confirmed with the numerical simulation of the two-dimensional transient aeroelastic response of a flexible panel in a transonic nonlinear Euler flow regime.

Felippa, C. A.↗