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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Transactional Knowledge Graph Generation To Model Adversarial Activities

A Knowledge Graph (KG) is a formal and structured representation of facts, relationships, and semantic descriptions of a set of entities. Traditionally, KGs are used to describe metadata about entities and to provide additional context to target application results. Many real-world domains also involve temporal interactions between entities in addition to the metadata data. Modeling these attributed transactions is a critical requirement when using KGs in complex real-world applications. Modeling adversarial activities is one such application that develops methodology and tools to produce realistic large-scale background activity graphs that include embedded Weapons of Mass Destruction (WMD) activity patterns. We present a novel platform for constructing a transactional knowledge graph from a diverse set of sources. We present the core components and architecture of the framework, and a use case for generating a background knowledge graph and WMD activity template to evaluate network alignment and subgraph matching algorithms.

Purohit, Sumit↗
DOE OSTI2014

New Effective Multithreaded Matching Algorithms

Matching is an important combinatorial problem with a number of applications in areas such as community detection, sparse linear algebra, and network alignment. Since computing optimal matchings can be very time consuming, several fast approximation algorithms, both sequential and parallel, have been suggested. Common to the algorithms giving the best solutions is that they tend to be sequential by nature, while algorithms more suitable for parallel computation give solutions of less quality. We present a new simple 1 2 -approximation algorithm for the weighted matching problem. This algorithm is both faster than any other suggested sequential 1 2 -approximation algorithm on almost all inputs and also scales better than previous multithreaded algorithms. We further extend this to a general scalable multithreaded algorithm that computes matchings of weight comparable with the best sequential algorithms. The performance of the suggested algorithms is documented through extensive experiments on different multithreaded architectures.

matching, parallel algorithms↗
DOE OSTI2023

Improved Biofuel Production through Discovery and Engineering of Terpene Metabolism in Switchgrass

Project Objectives - Of the myriad specialized metabolites that plants deploy to adapt to environmental challenges, terpenes form the largest group. In many major crops, unique terpene blends serve as key stress defenses that directly impact plant fitness and yield. In addition, terpenes, such as bisabolene and pinene, are used for producing renewable biofuels. Essential to advancing a broader use of terpenes for biofuel feedstock engineering is a system-wide knowledge of the diverse biosynthetic machinery and defensive potential of often species-specific terpene blends. The proposed project would merge genome-wide enzyme discovery with comparative –omics, protein structural and plant microbiome studies to define the biosynthesis and stress-defensive functions of the switchgrass (Panicum virgatum) terpene network. These insights would be combined with developing and applying non-transgenic genome editing tools to design plants with desirable terpene blends for higher productivity and biofuel production on marginal lands. As a dedicated lignocellulosic feedstock for U.S. biofuel production with high net energy yield, stress tolerance, and available genome resources, switchgrass is well-suited for devising new avenues for biofuel production. Project Description – The diversity of plant terpene defenses is governed by species-specific families of terpene synthase (TPS) and cytochrome P450 monooxygenase (P450) enzymes. Mining of the switchgrass genome (genotype Alamo) identified ~100 TPS and P450 candidate genes, and combinatorial biochemical analysis of synthesized TPSs and P450s revealed more than a dozen enzymes with common and novel activities. In addition, several identified terpene metabolites and the corresponding transcripts were up-regulated in response to abiotic stressors. These findings demonstrate a unique switchgrass terpene network with probable importance to abiotic stress tolerance, thus providing a large chemical portfolio for optimizing crop resistance, yield, and biofuel composition. Leveraging these preliminary data, we propose to generate a genome-wide map of the switchgrass terpene metabolic network through multi-gene co-expression analyses that allow the efficient cross-validation of TPS and P450 functions. Key enzymes would further be applied to structure-function studies via X-ray protein crystallography, homology modeling and site-directed mutagenesis to gain mechanistic insight into the catalytic specificity of switchgrass terpene metabolism and provide gene and amino acid targets for genome editing. In tandem with terpene pathway discovery, system-wide metabolomics, transcriptomics and proteomics studies in switchgrass accessions of contrasting drought tolerance would define the role of switchgrass terpene metabolism in conferring abiotic stress resilience. Metabolic changes would be assessed in a combined approach of targeted (terpenes) and untargeted metabolite profiling using a high-resolution LC-MS/MS approach, differential gene expression analyses through multiplexed Illumina RNA sequencing, and quantitative analysis of high-priority pathway enzymes using multiple reaction monitoring (MRM). Drawing on these insights, knock-down/out mutants of stress-associated pathway nodes would be generated by optimizing transient virus-induced gene silencing (VIGS) and CRISPR/Cas9 systems under control of the Tobacco Rattle Virus (TRV). The resulting mutant lines would then be analyzed for stress susceptibility and the impact on the root microbiome to define gene functions in planta. Knowledge of terpene pathways, enzyme mechanisms and bioactivities would be applied to enhance switchgrass stress resilience and to tailor-make terpene blends for biofuel production. Here, TRV-enabled CRISPR/Cas9 genome editing, including allele-specific knock-out of redundant genes, engineering of enzyme specificity via structure-guided point mutations, and overexpression of terpene genes relevant to stress-protection or biofuel production, would be used to increase metabolic flux toward desired pathways. Broader Impacts - Integrating the system-wide discovery, mechanistic analysis and non-transgenic genome engineering of the switchgrass terpene network aligns the required steps to unlock the chemical potential of this important metabolite class to generate crops that are more resistant to stress and provide advanced biofuel production in light of rising climate pressures as foreseeable challenges for bioenergy crop cultivation. The proposed project would further offer interdisciplinary student training through active involvement in the project and integration of research concepts and outcomes into newly-developed graduate and undergraduate courses on Plant Biotechnology.

09 BIOMASS FUELS↗
DOE OSTI2021

Long and Winding Road to Higher Efficiency-The RTU Story: Preprint

Rooftop units (RTUs) and other packaged heating, ventilating, and air-conditioning (HVAC) equipment consume more than four quads of energy annually while conditioning more than 50% of the commercial building floor area in the United States. Historically, these systems have low operating efficiencies and receive infrequent maintenance. In addition, the market has a low first cost, run-to-failure, like-for-like replacement mentality and has been slow to adopt change. This paper explores the broad market transformation that has resulted in higher efficiencies and tremendous energy savings. Although there are many factors in this market transformation, this paper highlights: research behind advancements in components and controls; adoption of an operational efficiency metric; raising the bar for high efficiency with the RTU Challenge; market barriers overcome through the Advanced RTU Campaign; upstream and midstream incentive programs and HVAC distribution networks; alignment of the market efficiency drivers of ASHRAE Standard 90.1, federal minimum efficiency standards, the ENERGY STAR® program, and the Consortium for Energy Efficiency's (CEE's) efficiency tiers. Measures of the market transformation include more than 50% increase in RTU efficiencies, more than 1 billion kWh saved and 160,000 RTUs upgraded with high-efficiency measures by the Advanced RTU Campaign partners, large increases of high-efficiency RTUs purchased through incentive programs, and the largest energy savings from any federal minimum standards action. Although these results are impressive, the market transformation is just beginning, and there remain exciting opportunities for improvements in equipment efficiencies and improved operating performance with advanced controls and fault detection and diagnostics.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2013

Global Alignment of Pairwise Protein Interaction Networks for Maximal Common Conserved Patterns

A number of tools for the alignment of protein-protein interaction (PPI) networks have laid the foundation for PPI network analysis. Most of alignment tools focus on finding conserved interaction regions across the PPI networks through either local or global mapping of similar sequences. Researchers are still trying to improve the speed, scalability, and accuracy of network alignment. In view of this, we introduce a connected-components based fast algorithm, HopeMap, for network alignment. Observing that the size of true orthologs across species is small comparing to the total number of proteins in all species, we take a different approach based on a precompiled list of homologs identified by KO terms. Applying this approach to S. cerevisiae (yeast) and D. melanogaster (fly), E. coli K12 and S. typhimurium , E. coli K12 and C. crescenttus , we analyze all clusters identified in the alignment. The results are evaluated through up-to-date known gene annotations, gene ontology (GO), and KEGG ortholog groups (KO). Comparing to existing tools, our approach is fast with linear computational cost, highly accurate in terms of KO and GO terms specificity and sensitivity, and can be extended to multiple alignments easily.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Surface structures of hybrid aligned liquid crystal network coatings containing reverse tilt domain

Controlled shape changes of polymerized liquid crystalline coatings is often achieved via prepatterning the molecular orientation of liquid crystal (LC) monomers at the stage of preparation. In this work, using the so-called hybrid alignment of the LC, we produce surface structures of positive Gaussian curvature of coatings without complex techniques such as photoalignment. A mixture of LC monomers coated onto a glass plate with planar alignment of the director is exposed to air, which promotes vertical alignment. The competing planar and homeotropic boundary conditions result in a) thickness dependent director and b) spontaneous formation of spindle-like regions, limited by disclination loops, that are called the reverse tilt domains (RTDs). Here, the disclination separates different director configurations inside and outside the RTD. The RTDs produce relatively big protrusions (100 – 600 nm) of the LC network coating. Actuation of the coating by heat increases the amplitude of RTD protrusions.

42 ENGINEERING↗
DOE OSTI2026

4D Multimodal Co-attention Fusion Network with Latent Contrastive Alignment for Alzheimer’s Diagnosis

Multimodal neuroimaging provides complementary structural and functional insights into both human brain organization and disease-related dynamics. Recent studies demonstrate enhanced diagnostic sensitivity for Alzheimer’s disease (AD) through synergistic integration of neuroimaging data (e.g., sMRI, fMRI) with tabular data (e.g., behavioral and cognitive tests). However, the intrinsic heterogeneity across modalities (e.g., 4D spatiotemporal fMRI dynamics vs. 3D anatomical sMRI structure) presents critical challenges for discriminative feature fusion, often leading to information loss or biased fusion. To bridge this gap, we propose M2M-AlignNet: a multimodal co-attention network with latent alignment for early AD diagnosis using sMRI and fMRI. At the core of our approach is a multi-patch-to-multi-patch (M2M) contrastive loss function that quantifies and reduces representational discrepancies via weighted patch correspondence, explicitly aligning fMRI components across brain regions with their sMRI structural substrates without one-to-one constraints. Additionally, we propose a latent-as-query co-attention module to autonomously discover fusion patterns, circumventing modality prioritization biases while minimizing feature redundancy. We conduct extensive experiments to confirm the effectiveness of our method and highlight the correspondence between fMRI and sMRI as AD biomarkers.

Wei, Yuxiang [Georgia Institute of Technology]↗
DOE OSTI2023

Aligned Conjugated Polymer Nanofiber Networks in an Elastomer Matrix for High-Performance Printed Stretchable Electronics

Conjugated polymer films are promising in wearable X-ray detection. However, achieving optimal film microstructure possessing good electrical and detection performance under large deformation via scalable printing remains challenging. Herein, we report bar-coated high-performance stretchable films based on a conjugated polymer P(TDPP-Se) and elastomer SEBS blend by optimizing the solution-processing conditions. The moderate preaggregation in solution and prolonged growth dynamics from a solvent mixture with limited dissolving capacity is critical to forming aligned P(TDPP-Se) chains/crystalline nanofibers in the SEBS phase with enhanced π–π stacking for charge transport and stress dissipation. The film shows a large elongation at break of >400% and high mobilities of 5.29 cm 2 V –1 s –1 at 0% strain and 1.66 cm 2 V –1 s –1 over 500 stretch–release cycles at 50% strain, enabling good X-ray imaging with a high sensitivity of 1501.52 μC Gy air –1 cm –2 . Finally, our work provides a morphology control strategy toward high-performance conjugated polymer film-based stretchable electronics.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Thermally Functional Liquid Crystal Networks by Magnetic Field Driven Molecular Orientation

Aligned liquid crystal networks were synthesized by photopolymerization of liquid crystal monomers in the presence of magnetic fields. Grazing incident wide-angle X-ray scattering was used to characterize the degree of molecular alignment of mesogen chains and time-domain thermoreflectance was used to measure thermal conductivity. Liquid crystal networks with mesogenic units aligned perpendicular and parallel to the substrate exhibit thermal conductivity of 0.34 W m –1 K –1 and 0.22 W m –1 K –1 , respectively. The thermal conductivity and orientational order of liquid crystal networks vary as a function of temperature. The thermal conductivity of liquid crystal networks can be manipulated by a magnetic field at above the glass transition temperature (65 °C) where the reduced viscosity enables molecular reorientation on the time scale of 10 min.

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

An interaction network in the polymerase active site is a prerequisite for Watson-Crick base pairing in Pol γ

The replication accuracy of DNA polymerase gamma (Pol γ) is essential for mitochondrial genome integrity. Mutation of human Pol γ arginine-853 has been linked to neurological diseases. Although not a catalytic residue, Pol γ arginine-853 mutants are void of polymerase activity. To identify the structural basis for the disease, we determined a crystal structure of the Pol γ mutant ternary complex with correct incoming nucleotide 2'-deoxycytidine 5'-triphosphate (dCTP). Opposite to the wild type that undergoes open-to-closed conformational changes when bound to a correct nucleotide that is essential for forming a catalytically competent active site, the mutant complex failed to undergo the conformational change, and the dCTP did not base pair with its Watson-Crick complementary templating residue. Our studies revealed that arginine-853 coordinates an interaction network that aligns the 3'-end of primer and dCTP with the catalytic residues. Disruption of the network precludes the formation of Watson-Crick base pairing and closing of the active site, resulting in an inactive polymerase.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Molecular insights into the complex mechanics of plant epidermal cell walls

Computational analysis of cell walls Layers of intertwined fibers make up plant cell walls. The various types of fibers respond differently to deformation. Cellulose microfibrils, for example, can stretch or curve, changing their end-to-end length, and can also slide past each other, reorient relative directions, and bundle with neighboring microfibrils. Zhang et al. developed a computational model based on observations of onion skin epidermis that describes how these complex changes in space govern cell wall mechanics. The results inform ways to engineer multifunctional fibrous materials. Science , this issue p. 706

Science & Technology - Other Topics↗
DOE OSTI2022

All‐Printed Ultrahigh‐Responsivity MoS 2 Nanosheet Photodetectors Enabled by Megasonic Exfoliation

Abstract Printed 2D materials, derived from solution‐processed inks, offer scalable and cost‐effective routes to mechanically flexible optoelectronics. With micrometer‐scale control and broad processing latitude, aerosol‐jet printing (AJP) is of particular interest for all‐printed circuits and systems. Here, AJP is utilized to achieve ultrahigh‐responsivity photodetectors consisting of well‐aligned, percolating networks of semiconducting MoS 2 nanosheets and graphene electrodes on flexible polyimide substrates. Ultrathin (≈1.2 nm thick) and high‐aspect‐ratio (≈1 μm lateral size) MoS 2 nanosheets are obtained by electrochemical intercalation followed by megasonic atomization during AJP, which not only aerosolizes the inks but also further exfoliates the nanosheets. The incorporation of the high‐boiling‐point solvent terpineol into the MoS 2 ink is critical for achieving a highly aligned and flat thin‐film morphology following AJP as confirmed by grazing‐incidence wide‐angle X‐ray scattering and atomic force microscopy. Following AJP, curing is achieved with photonic annealing, which yields quasi‐ohmic contacts and photoactive channels with responsivities exceeding 10 3 A W −1 that outperform previously reported all‐printed visible‐light photodetectors by over three orders of magnitude. Megasonic exfoliation coupled with properly designed AJP ink formulations enables the superlative optoelectronic properties of ultrathin MoS 2 nanosheets to be preserved and exploited for the scalable additive manufacturing of mechanically flexible optoelectronics.

2D materials↗
DOE OSTI2020

An All-Ceramic, Anisotropic, and Flexible Aerogel Insulation Material

To exploit the high-temperature superinsulation potential of anisotropic thermal management materials, the incorporation of ceramic aerogel into the aligned structural networks is indispensable. Yet, the long-standing obstacle to exploring ultralight superinsulation ceramic aerogels is the inaccessibility of its mechanical elasticity, stability, and anisotropic thermal insulation. Here, we report a recoverable, flexible ceramic fiber-aerogel composite with anisotropic lamellar structure, where the interfacial cross-linking between ceramic fiber and aerogel is important in its superinsulation performance. The resulting ultralight aerogel composite exhibits a density of 0.05 g/cm 3 , large strain recovery (over 50%), and low thermal conductivity (0.0224 W m –1 K –1 ), while its hydrophobicity is achieved by in situ trichlorosilane coating with the water contact angle of 135°. The hygroscopic tests of such aerogel composites demonstrate a reversible thermal insulation. The mechanical elasticity and stability of the anisotropic composites, with its soundproof performance, shed light on the low-cost superelastic aerogel manufacturing with scalability for energy saving building applications.

36 MATERIALS SCIENCE↗
DOE OSTI2019

One-Dimensional Anomalous Diffusion of Gold Nanoparticles in a Polymer Melt

We investigated the dynamics of polymer-grafted gold nanoparticles loaded into polymer melts using x-ray photon correlation spectroscopy. For low molecular weight host matrix polymer chains, normal isotropic diffusion of the gold nanoparticles is observed. For larger molecular weights, anomalous diffusion of the nanoparticles is observed that can be described by ballistic motion and generalized Levy walks, similar to those often used to discuss the dynamics of jammed systems. Under certain annealing conditions, the diffusion is one-dimensional and related to the direction of heat flow during annealing and is associated with an dynamic alignment of the host polymer chains. Molecular dynamics simulations of a single gold nanoparticle diffusing in a partially aligned polymer network semiquantitatively reproduce the experimental results to a remarkable degree. Here, the results help to showcase how nanoparticles can under certain circumstances move rapidly in polymer networks.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A Data Processing Pipeline for Adversarial Socio-Technical Network Analysis

With the rapid adoption of emerging technologies, there is a need to catalog and model sociotechnical interdependencies that have been historically used to influence the operation of Critical Infrastructure networks including the impacts of mergers and acquisitions, hostile takeovers, and foreign investment. Our research intends to address this need with two primary contributions. First, we have developed a data curation and processing pipeline to generate sociotechnical networks extracted from a variety of data sources including SEC filings and infrastructure asset databases. The pipeline, implemented in Apache Airflow, extracts and normalizes the representation of entities and relations, specified within ontologies. Our intent is to provide an extensible, machine-actionable approach to quickly communicate such models, reproduce previous results, and adapt them to new, unanticipated situations. Second, networks produced by our pipeline enable the development of graph-theoretic metrics that consider the properties of network components in addition to its topology. Metadata associated with network components---whether semantic, temporal, or geospatial---affects the alignment of generated networks with assumptions underlying complexity metrics. Validation of generated networks relative to component types defined by an ontology, may allow the research community to adapt metrics to the semantics of the domains being studied. Generated networks may be processed as knowledge, dynamic, or spatial graphs and enables a variety of analyses including automated reasoning and measures of network complexity. Automated reasoning views extracted entities and relations as a knowledge graph; this enables application of inference rules that represent historically-attested adversarial business methods and applies that behavior to a specific geographic context. Measures of network complexity, including degree distribution, reachability analyses, temporal analysis, and community detection can be adapted to indicate adversarial organizational influence.

97 MATHEMATICS AND COMPUTING↗