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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 91 records · Page 5

Quantum computing and preconditioners for hydrological linear systems

Modeling hydrological fracture networks is a hallmark challenge in computational earth sciences. Accurately predicting critical features of fracture systems, e.g. percolation, can require solving large linear systems far beyond current or future high performance capabilities. Quantum computers can theoretically bypass the memory and speed constraints faced by classical approaches, however several technical issues must first be addressed. Chief amongst these difficulties is that such systems are often ill-conditioned, i.e. small changes in the system can produce large changes in the solution, which can slow down the performance of linear solving algorithms. We test several existing quantum techniques to improve the condition number, but find they are insufficient. We then introduce the inverse Laplacian preconditioner, which improves the scaling of the condition number of the system from O(N) to O($\sqrt{N}$) and admits a quantum implementation. These results are a critical first step in developing a quantum solver for fracture systems, both advancing the state of hydrological modeling and providing a novel real-world application for quantum linear systems algorithms.

97 MATHEMATICS AND COMPUTING↗

Integrated Direct Air Capture and H₂-Free CO₂ Valorization

This project advances fundamental understanding of a novel integrated direct air capture (DAC) and CO₂ conversion process that valorizes atmospheric CO₂ without external H₂. The research encompasses four critical components: (1) design of task-specific ionic liquids for efficient CO₂ capture under ambient conditions, (2) development of H₂-free tandem catalytic systems using ethane as a reductant, (3) advanced operando characterization to elucidate capture and conversion mechanisms, and (4) data science-driven predictive computation to accelerate material discovery. Over the project period, we developed five high-performance DAC sorbent systems—including CaO/superbase ionic liquid composites, Ni-MOF/Ionic Liquid (IL) hybrids, fluorinated covalent organic frameworks with ion-pair functional groups, defect-engineered UiO-66, and a validated kinetic model for humid-condition operation, achieving CO₂ capacities up to 1.86 mmol/g at 400 ppm with excellent cycling stability. For H₂-free conversion, we constructed atomically synergistic Zn–O–Cr binuclear catalytic sites that achieve 100% ethylene selectivity, ~9.6% ethane conversion, and 99% CO₂ utilization in equimolar co-conversion of ethane and CO₂. We further demonstrated downstream valorization pathways converting CO and C₂H₄ into polyketones and C₃ chemicals. These advances strengthen the scientific foundation for producing value-added materials from ambient CO₂.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Classification and computation of extreme events in turbulent combustion

In the design of practical combustion systems, ensuring safety and reliability is an important requirement. For instance, reliably avoiding lean blowout, flame flashback or inlet unstart is critical for ensuring safe operation. Currently, the science of predicting such events is based on prior experience, limited modeling or diagnostic tools and purely statistical approaches. Even though computational and experimental tools for studying combustion devices have vastly advanced in the last three decades, the analysis of such failure events has not been pursued widely. While the use of data for model development and calibration is being widely accepted, the extension to failure events introduces numerous challenges. In particular, the focus here is on so-called data-poor problems, where the cost of generating data is extremely high and is not easily amenable to existing computational and experimental approaches. Data-poor problems are particularly relevant when related to extreme events (also called anomalous events) that can lead to catastrophic failure of the system. It is argued that transient events that describe such failure can have different causal mechanisms. To develop the scientific inference process, a classification of such problems is used to determine specific modeling paths as well as computational tools needed. Research opportunities in the emerging field of extreme event prediction are highlighted in order to identify critical and immediate needs.

97 MATHEMATICS AND COMPUTING↗

Joint influence of γ–irradiation and high temperature shear grinding on the IR spectra and surface–energy properties of polyethylene

The optical and surface-energy properties of polyethylene (PE) subjected to γ-irradiation and post-radiation, high temperature, shear grinding are presented. Comparison of the IR spectra of the initial and γ-irradiated PE shows that oxygen-containing groups and unsaturated bonds in the polymer macromolecules are formed and accumulate during their radiolysis in air, increasing with γ-irradiation dose. A redistribution of the products of radiation-chemical conversion on the surface of the polymer granules throughout the entire volume of the powder occurs after high-temperature shear milling to a powder as observed in the IR spectrum. Polar functional groups due to oxidation reactions are observed on the surface layer of the sample after post-radiation grinding. Furthermore, the initial polymer surface is weakly basic with an acidity parameter of -0.34. The value of the acidity parameter of the sample made of ground irradiated PE has an acidic surface with an acidity parameter of 0.65. γ irradiation of the secondary processing of PE waste with high-temperature shear grinding is a promising approach to obtain a secondary PE powder with specified parameters and different degrees of functionalization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

MULTICOM2 open-source protein structure prediction system powered by deep learning and distance prediction

Protein structure prediction is an important problem in bioinformatics and has been studied for decades. However, there are still few open-source comprehensive protein structure prediction packages publicly available in the field. In this paper, we present our latest open-source protein tertiary structure prediction system—MULTICOM2, an integration of template-based modeling (TBM) and template-free modeling (FM) methods. The template-based modeling uses sequence alignment tools with deep multiple sequence alignments to search for structural templates, which are much faster and more accurate than MULTICOM1. The template-free (ab initio or de novo) modeling uses the inter-residue distances predicted by DeepDist to reconstruct tertiary structure models without using any known structure as template. In the blind CASP14 experiment, the average TM-score of the models predicted by our server predictor based on the MULTICOM2 system is 0.720 for 58 TBM (regular) domains and 0.514 for 38 FM and FM/TBM (hard) domains, indicating that MULTICOM2 is capable of predicting good tertiary structures across the board. It can predict the correct fold for 76 CASP14 domains (95% regular domains and 55% hard domains) if only one prediction is made for a domain. The success rate is increased to 3% for both regular and hard domains if five predictions are made per domain. Moreover, the prediction accuracy of the pure template-free structure modeling method on both TBM and FM targets is very close to the combination of template-based and template-free modeling methods. This demonstrates that the distance-based template-free modeling method powered by deep learning can largely replace the traditional template-based modeling method even on TBM targets that TBM methods used to dominate and therefore provides a uniform structure modeling approach to any protein. Finally, on the 38 CASP14 FM and FM/TBM hard domains, MULTICOM2 server predictors (MULTICOM-HYBRID, MULTICOM-DEEP, MULTICOM-DIST) were ranked among the top 20 automated server predictors in the CASP14 experiment. After combining multiple predictors from the same research group as one entry, MULTICOM-HYBRID was ranked no. 5. The source code of MULTICOM2 is freely available at https://github.com/multicom-toolbox/multicom/tree/multicom_v2.0 .

97 MATHEMATICS AND COMPUTING↗

Analytic insights on the information content of new observables

Uncertainty quantification has emerged as a rapidly growing field in nuclear science. Theoretical predictions of physical observables often involve extrapolations to regions that are poorly constrained by laboratory experi- ments and astrophysical observations. Without properly quantified theoretical errors, such model predictions are of limited value. Also, one often deals with theoretical constructs that involve fundamental quantities that are not accessible to experiment or observation. Particularly relevant in this context is the pressure of pure neutron matter. Furthermore, in this Rapid Communication, we develop an analytic framework to answer the question of “How can new data reduce uncertainties of current theoretical models?” Simple and insightful expressions are obtained to quantify the impact of one or two new observables on theoretical uncertainties in two critical quantities: The slope of the symmetry energy at saturation density and the pressure of pure neutron matter at twice nuclear matter saturation density.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Interpretable Deep Learning for the Earth System with Fractal Nets

Focal Area 3: Explainable AI Our confidence in the projections made by Earth System Models (ESMs) depends on understanding them to be, in some important respects, faithful representations of the Earth system. Here we present an “explainable Artificial Intelligence (AI)” method that allows us to uncover the dynamical structure of the observed and modeled Earth system, discover hidden links across wide spatiotemporal scales, target model development efforts at poorly-represented dynamics, and optimize observed or modeled data collection to maximize predictive information. Science Challenge: Dynamical system science for the Earth system poses unique challenges given the large degree of internal climate variability. Thus, tools that help us understand how ESMs succeed and fail at representing these dynamics are crucial, particularly in relation to the observed system. Furthermore, the computational and memory constraints on ESM data output motivate in situ analysis of ESM dynamics, including automatic detection of dynamical shifts. Also, of key importance are procedures that leverage ESMs to optimize observational campaigns for improving process representation, reducing structural uncertainty and improving model skill.

54 ENVIRONMENTAL SCIENCES↗

Final Technical Report

This research project aims to understand the structure and properties of hidden intermediates in amorphous oxides grown by atomic layer deposition (ALD), and apply what is learned to achieve predictive phase and property control in the ALD synthesis of amorphous oxide thin films. The one-year renewal is to further this understanding to understand how amorphous TiO2 thin films by ALD turn into crystalline phase in correlation to the presence of medium range ordering (MRO) and other impurities. This fundamental study is expected to produce a predictive synthesis science for amorphous thin films with substantially improved uniformity and thereby achieve higher stability as a new surface coating strategy used for electrochemical catalysis. In this final technical report, we summarize the key achievements in this project to meet the research goals. This includes (1) a new approach to achieve homogeneous nanometer-scale amorphous coating leading to a new record of lifetime for photoelectrochemical hydrogen fuel generation; (2) A advancement in scanning transmission electron microcopy (STEM) that led to new understanding of intermediate phase in amorphous films; and (3) a computational model for understanding the local structure ordering in amorphous TiO2 films. In addition, this project also yielded relevant technical innovations including a development of bioresorbable zinc primary batteries that can self-degrade after depletion; and a ferroelectric membrane that provides active dendrites suppression to substantially improve the lifetime of rechargeable batteries. Collaboration with Lam Research also yield a new understanding of how built-in strain influences the amorphous films’ quality, bringing direct impacts to semiconductor manufacturing industry.

36 MATERIALS SCIENCE↗

Human Liver Epithelial Cells (HuH7) Response to HCoV-229E Infection Epigenomics (ATAC-Seq) (ACS-DP4)

The purpose of this experiment was to evaluate how wild-type Human coronavirus strain 229E (HCoV-299E) infection alters chromatin accessibility in infected cells. Sample data was obtained from mock-infected cells, UV-inactivated virus treated cells, and replication competent HCoV-229E infected immortalized human liver cells (HuH7) at 24 hours post infection. Samples were processed using ATAC-seq methods for reported bar coded libraries. Sample data was acquired using an Illumina Hi-Seq 2500 sequencer system and further processed for ATAC-Seq expression analysis.

59 BASIC BIOLOGICAL SCIENCES↗

Human Host Cellular Response to HCoV-229E Infection Proteomics (ACS-JM-DP2)

The purpose of this experiment was to evaluate the human host cellular response to wild-type Human coronavirus strain 229E (HCoV-229E) infection. Sample data was obtained for mock and infected immortalized human lung epithelial cells (A549) (MOI 5) nuclear extracts, immortalized human lung fibroblasts cells (MRC5) (MOI5) nuclear extracts, and primary human airway epithelial (HAE) (MOI 3) cells from lung tissue and processed for proteome analysis. Processed datasets are openly accessible from the download button and contain secondary processed proteomic results files and supporting metadata materials. Experimental proteomics samples were prepared using Limited Proteolysis (LiP) methods for Label-free quantification (LFQ) and global proteomic evaluation. Sample data was acquired using a Q-Exactive HF-X mass spectrometer and was processed and compiled using MaxQuant software (v.1.6.17.0). Processed proteomic data downloads include a sample naming key, processed MaxQuant results/parameters, and protein annotated relative abundance files. See corresponding primary data accessions below and Viral Experiment LiP Analysis source code supporting data transparency and reuse. Experimental transcriptomics samples were collected in parallel and processed for RNA sequencing (RNA-Seq) as summarized under ACS-DP1 (https://data.pnnl.gov/group/nodes/dataset/34069).

59 BASIC BIOLOGICAL SCIENCES↗

Human Primary Airway Epithelium +/- Macrophages Response to HCoV-229E Infection Transcriptomics (ACS-DP3)

The purpose of this experiment was to evaluate the human host cellular response to wild-type Human coronavirus strain 229E (HCoV-299E) infection. Sample data was obtained for mock and infected (MOI 3) primary human airway epithelial cells with and without macrophages and grown in air-liquid interface conditions. Sample data was acquired using an Illumina Hi-Seq 4000 sequencer system and further processed for RNA sequencing (RNA-Seq) expression analysis.

59 BASIC BIOLOGICAL SCIENCES↗

Human Liver Epithelium Response to HCoV-229E Infection Epigenomics (ACS-DP4)

The purpose of this experiment was to evaluate how wild-type Human coronavirus strain 229E (HCoV-229E) infection alters chromatin accessibility in infected cells only. Sample data was obtained for mock and infected (standard and UV-inactivated) immortalized human liver cells (HuH-7) and collected 24 hrs. post infection. Samples were processed using assay for transposase-accessible chromatin using high-throughput sequencing (ATAC-Seq) and generated bar coded library samples were evaluated for RNA sequencing (RNA-Seq) expression analysis. Processed ATAC-Seq datasets are openly accessible from the download button and contain secondary processed RNA-Seq results files and supporting metadata materials. Data download includes a sample naming key, infection titer metadata, normalized counts, and relevant computational source code information supporting data transparency and reuse.

59 BASIC BIOLOGICAL SCIENCES↗

S. elongatus PCC 7942 Carbon Metabolism Proteomics (MC-DP2)

The purpose of this experiment was to examine the redox proteome of S. elongatus PCC 7942 CscB/SPS under different light conditions (light and dark) and culture conditions (dense and dilute optical density). Samples were processed using a resin-assisted capture (RAC) workflow with TMT labeling to enrich and quantify protein cysteines which were differentially oxidized under four conditions. The datasets were generated by a Q Exactive Plus Orbitrap Mass Spectrometer coupled with a Waters nanoAcquity UPLC, then searched by MSGF+ for downstream redox PTM analysis.

59 BASIC BIOLOGICAL SCIENCES↗

Prognostics for Microgrid Components

Prognostics is the science of predicting future performance and potential failures based on targeted condition monitoring. Moving away from the traditional reliability centric view, prognostics aims at detecting and quantifying the time to impending failures. This advance warning provides the opportunity to take actions that can preserve uptime, reduce cost of damage, or extend the life of the component. The talk will focus on the concepts and basics of prognostics from the viewpoint of condition-based systems health management. Differences with other techniques used in systems health management and philosophies of prognostics used in other domains will be shown. Examples relevant to micro grid systems and subsystems will be used to illustrate various types of prediction scenarios and the resources it take to set up a desired prognostic system. Specifically, the implementation results for power storage and power semiconductor components will demonstrate specific solution approaches of prognostics. The role of constituent elements of prognostics, such as model, prediction algorithms, failure threshold, run-to-failure data, requirements and specifications, and post-prognostic reasoning will be explained. A discussion on performance evaluation and performance metrics will conclude the technical discussion followed by general comments on open research problems and challenges in prognostics.

Saxena, Abhinav↗

Electric Potential and Electric Field Imaging with Dynamic Applications & Extensions

The technology and methods for remote quantitative imaging of electrostatic potentials and electrostatic fields in and around objects and in free space is presented. Electric field imaging (EFI) technology may be applied to characterize intrinsic or existing electric potentials and electric fields, or an externally generated electrostatic field made be used for volumes to be inspected with EFI. The baseline sensor technology (e-Sensor) and its construction, optional electric field generation (quasi-static generator), and current e- Sensor enhancements (ephemeral e-Sensor) are discussed. Critical design elements of current linear and real-time two-dimensional (2D) measurement systems are highlighted, and the development of a three dimensional (3D) EFI system is presented. Demonstrations for structural, electronic, human, and memory applications are shown. Recent work demonstrates that phonons may be used to create and annihilate electric dipoles within structures. Phonon induced dipoles are ephemeral and their polarization, strength, and location may be quantitatively characterized by EFI providing a new subsurface Phonon-EFI imaging technology. Results from real-time imaging of combustion and ion flow, and their measurement complications, will be discussed. Extensions to environment, Space and subterranean applications will be presented, and initial results for quantitative characterizing material properties are shown. A wearable EFI system has been developed by using fundamental EFI concepts. These new EFI capabilities are demonstrated to characterize electric charge distribution creating a new field of study embracing areas of interest including electrostatic discharge (ESD) mitigation, manufacturing quality control, crime scene forensics, design and materials selection for advanced sensors, combustion science, on-orbit space potential, container inspection, remote characterization of electronic circuits and level of activation, dielectric morphology of structures, tether integrity, organic molecular memory, atmospheric science, weather prediction, earth quake prediction, and medical diagnostic and treatment efficacy applications such as cardiac polarization wave propagation and electromyography imaging.

Generazio, Ed↗

Langley Automated Sensor Inter-calibration System (LASICS): Open Access Tools for Satellite Imager Inter- Calibration

Satellite imager calibration teams are tasked with maintaining stable measurement records to facilitate reliable monitoring of geophysical parameters and ensure dependable input for forecast models. Satellite imagers are neither uniformly calibrated nor radiometrically scaled to a common reference standard. Consistent inter-calibration between various earth-orbiting satellite imager pairs is a critical step in the creation of seamless earth-scene reflectance data records over time for input to higher level algorithms that retrieve earth system climate-sensitive properties. Each imager inherently by virtue of its optics (and associated properties like spectral response etc.) and orbit will have a unique measurement of the same earth-scene reflected signal. A key part of this is the computationally efficient and optimal identification and prediction of science opportunities where the imager pairs from the irrespective earth-orbits near-simultaneously view the same stable terrestrial targets with nearly identical viewing and solar geometry.

Arun Gopalan↗

Predictive Modeling and Diagnostic Monitoring of Extreme Science Workflows (Final Report)

This proposal addresses a critical issue of performance prediction identified in the report from the ASCR \Computational Modeling of Big Networks (COMBINE)" workshop: "end-to-end performance is not predictable due to a variety of factors. Even when some performance forecasts or predictions can be made, they often cannot explain the reasons why some predictions fail." We will develop new analytical models to predict the end-to-end performance of scientific workflows on DOE computing infrastructures, and use simulations and experimentation to validate and refine these models, as well as to pinpoint the sources of model inaccuracy. We will also use these models to help diagnose application and infrastructure problems, and to adapt the system based on this diagnosis. This section provides background in the areas relevant to the proposed work. RPI’s specific tasks within the Panorama project are as follows: (1) Develop Aspen-Simulation interface for Workflow Model Driven Simulation. (2) Validate manual performance models of two target workflow scenarios with empirical measurement and simulation. (3) Extend ROSS-Aspen API to simulate workflow descriptions when required. (4) Validate Aspen performance models of two target workflow scenarios with automatic performance model empirical measurement and simulation. (5) Design and implement final system to automatically generate Aspen performance models from workflow descriptions (including methods to compensate for limitations of Aspen analytical models). (6) Validate improved Aspen performance models with target workflow on production infrastructure. To date, all the project milestones assigned to us where reached within the best of our abilities over the course of the project performance period. Below describes the key outcome from our collaborative research in a system named, Durango .

97 MATHEMATICS AND COMPUTING↗