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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 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Strain release through hydrogen bond–mediated layer twisting

Strain engineering, enabling the precise control over structure and functional properties, is a key strategy for the design of advanced materials. However, the mechanisms governing strain evolution and release at the nanoscale remain largely unexplored. In this study, we leverage in situ heating transmission electron microscopy and synchrotron x-ray spectroscopy to investigate the strain relaxation pathways of boehmite (γ-AlOOH) at 575 kelvin by revealing real-time structural dynamics. Through tracking the moiré pattern evolution, we identify distinct strain release mechanisms, including layer twisting, defect formation, and domain restructuring. Our neural network potential calculations reveal that energy fluctuations at small twist angles are dominated by an interference-like interaction modulation of hydrogen bonds between boehmite interlayers, with metastable twisted structures corresponding to local minima of the potential energy landscape. This work establishes a previously unidentified paradigm of two-dimensional layer twisting mediated by hydrogen bonding, offering insights into strain-driven transformation mechanisms, and thus may have broad implications for strain in material and earth sciences.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Orchestration of materials science workflows for heterogeneous resources at large scale

In the era of big data, materials science workflows need to handle large-scale data distribution, storage, and computation. Any of these areas can become a performance bottleneck. We present a framework for analyzing internal material structures (e.g., cracks) to mitigate these bottlenecks. We demonstrate the effectiveness of our framework for a workflow performing synchrotron X-ray computed tomography reconstruction and segmentation of a silica-based structure. Our framework provides a cloud-based, cutting-edge solution to challenges such as growing intermediate and output data and heavy resource demands during image reconstruction and segmentation. Specifically, our framework efficiently manages data storage, scaling up compute resources on the cloud. The multi-layer software structure of our framework includes three layers. A top layer uses Jupyter notebooks and serves as the user interface. A middle layer uses Ansible for resource deployment and managing the execution environment. A low layer is dedicated to resource management and provides resource management and job scheduling on heterogeneous nodes (i.e., GPU and CPU). At the core of this layer, Kubernetes supports resource management, and Dask enables large-scale job scheduling for heterogeneous resources. The broader impact of our work is four-fold: through our framework, we hide the complexity of the cloud’s software stack to the user who otherwise is required to have expertise in cloud technologies; we manage job scheduling efficiently and in a scalable manner; we enable resource elasticity and workflow orchestration at a large scale; and we facilitate moving the study of nonporous structures, which has wide applications in engineering and scientific fields, to the cloud. While we demonstrate the capability of our framework for a specific materials science application, it can be adapted for other applications and domains because of its modular, multi-layer architecture.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Chapter 24: The Compound Middle Lamella as a Target for Improved Deconstruction of Woody Biomass

The compound middle lamella (CML) of woody angiosperm species, such as poplar (Populus spp.), birch (Betula spp.), and alder (Alnus spp.), and gymnosperm species, such as pine (Pinus spp.), Douglas fir (Pseudotsuga menziesii), and spruce (Picea spp.), is an amalgam of lignin, hemicellulosic xylans, and pectic polysaccharides that is the major site of cell-cell adhesion of fibre cells and tracheary elements. In grass species, such as sorghum (Sorghum bicolor), switchgrass (Panicum virgatum), and sugarcane (Saccharum officinarum), a phenylpropanoid network deposited in xylan-rich primary walls extends into the lignified CML. This review traces the early history of discovery of the molecular components of the CML and presents the current state of knowledge on the development of the CML in bioenergy-relevant woody species and grasses. This chapter emphasises the role of the CML in the recalcitrance of biomass to deconstruction by mechanical and enzymatic means for conversion to biofuels and valuable bioproducts. The use of genetic engineering to alter CML composition and structure to facilitate biomass deconstruction and to redesign wood to generate materials with novel properties is discussed.

BIOMASS FUELS↗
DOE OSTI2023

Hybrid physics-based and machine learning tools for materials assessment

In this work, we develop novel physics-based and machine learning computational techniques to predict fundamental properties of metallic systems that affect radiation damage behavior in reactor structural materials. Oftentimes, atomistic predictions of engineering alloys simplify chemical compositions to a single element to reduce computational cost and complexity, introducing large sources of uncertainty and potentially missing important behavior. In addition, engineering alloys such as SS 316 are particularly challenging to simulate with first principles methods because of the additional degrees of freedom introduced by magnetic natures of the constituent elements, and very little data of this type exists within the literature. These novel methods aim to improve the qualitative prediction of radiation damage in engineering alloys by more accurately simulating their compositions, both by accelerating the computations and by developing novel analyses.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Shielding development for the VENUS imaging instrument

VENUS is an imaging instrument that will use a broad range of neutron wavelengths, from epithermal to cold, will include enhanced contrast mechanisms, and will offer novel energy-selective imaging techniques that directly connect the structures, properties, and function of complex engineering materials and systems to reveal practical and fundamental answers about their real-world performance. The instrument is to be built at SNS beam line 10 and will face the decoupled poisoned hydrogen moderator. The driving cost for the instrument is the beam line and instrument cave shielding. Initial scoping analyses were performed to estimate thickness and composition of shielding materials for the instrument cave and beam line. In light of the upcoming Proton Power Upgrade (PPU) project, these transport analyses were performed for proton beam on target at 1.3 GeV and 2 MW.

Popova, Irina I.↗
DOE OSTI2026

Plant Bioengineering Atlas: A Knowledge Graph of Genes, DNA Constructs, and Plant Traits.

Plant bioengineering has generated tens of thousands of genotype-to-phenotype relationships, but this knowledge remains fragmented across narrative literature and difficult to use computationally. Inconsistent descriptions of DNA constructs, host species, and traits, including variable species names, omitted regulatory elements, and inconsistent gene symbols, impede data reuse, comparative analysis, and design-build-test-learn cycles. Here, we present the Plant Bioengineering Atlas, a literature-mined, ontology-grounded knowledge base assembled using an artificial intelligence (AI)-aided extraction pipeline. A large language model parsed open-access primary research articles to generate structured, provenance-anchored records of engineered genes, modification types, promoter-gene-terminator constructs, host species, target traits, and reported phenotypes, with every record traceable to its source. The current release contains 14,358 curated records encompassing 6,998 distinct genes across 436 plant species from 6,452 papers published between 2000 and 2026. Corpus analysis reveals that experiments are concentrated in a small group of model and crop species, disease and pathogen resistance is the most frequently engineered trait class, and constitutive regulatory parts (particularly the CaMV 35S promoter and NOS terminator) remain pervasive. Two in five records omit one or both flanking regulatory elements (i.e., promoter and terminator), while only 23.4% describe cassettes in which both elements resolve to named part classes, exposing a systematic reproducibility gap. We organize these data into a knowledge graph linking genes, constructs, species, and traits; provide access through an interactive web portal; and propose an AI-compatible documentation standard for AI-ready reporting. The Plant Bioengineering Atlas provides a foundation for data-driven hypothesis generation and AI-aided plant biodesign.

, Genes, DNA Constructs↗
DOE OSTI2019

Molecular basis of synaptic specificity by immunoglobulin superfamily receptors in Drosophila

In stereotyped neuronal networks, synaptic connectivity is dictated by cell surface proteins, which assign unique identities to neurons, and physically mediate axon guidance and synapse targeting. We recently identified two groups of immunoglobulin superfamily proteins in Drosophila, Dprs and DIPs, as strong candidates for synapse targeting functions. Here, we uncover the molecular basis of specificity in Dpr–DIP mediated cellular adhesions and neuronal connectivity. First, we present five crystal structures of Dpr–DIP and DIP–DIP complexes, highlighting the evolutionary and structural origins of diversification in Dpr and DIP proteins and their interactions. We further show that structures can be used to rationally engineer receptors with novel specificities or modified affinities, which can be used to study specific circuits that require Dpr–DIP interactions to help establish connectivity. We investigate one pair, engineered Dpr10 and DIP-α, for function in the neuromuscular circuit in flies, and reveal roles for homophilic and heterophilic binding in wiring.

Life Sciences & Biomedicine - Other Topics↗
DOE OSTI2018

Incorporating Human Readiness Levels at Sandia National Laboratories

Since 2010, the concept of human readiness levels has been under development as a possible supplement to the existing technology readiness level (TRL) scale. The intent is to provide a mechanism to address safety and performance risks associated with the human component in a system that parallels the TRL structure already familiar to the systems engineering community. Sandia National Laboratories in Albuquerque, New Mexico, initiated a study in 2015 to evaluate options to incorporate human readiness planning for Sandia processes and products. The study team has collected the majority of baseline assessment data and has conducted interviews to understand staff perceptions of four different options for human readiness planning. Preliminary results suggest that all four options may have a vital role, depending on the type of work performed and the phase of product development. Upon completion of data collection, the utility of identified solutions will be assessed in one or more test cases.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2017

Measurements and Prediction of Sooting Tendencies of Pure Hydrocarbons

The amount of soot formed in combustion devices such as engines depends strongly on the chemical structure of the fuel. Over the past 10 years we have measured quantitative sooting tendencies for hundreds of pure hydrocarbons representative of those in practical fuels. The sooting tendencies have been characterized in terms of Yield Sooting Index (YSI), which is based on the amount of soot formed in a methane/air reference flame when a small amount of the test compound is doped into the fuel. In this new collaborative project we are developing a Quantitative Structure-Activity Relationship (QSAR) model from these results; this model can be used to predict YSI for new hydrocarbons of interest and to understand the details of the underlying chemistry. The model uses molecular descriptors to describe the structure of each compound in the database, and it predicts YSI with a feed-forward artificial neural network trained with the measured values. It has a rigorously defined applicability domain and its performance has been tested by both internal and external validation. New measurements have been performed to extend the applicability domain towards advanced biofuels and for external validation.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2015

Confirming the Strength of Residential Roof Structures for Solar Installations

The rooftop solar PV permitting process involves a number of steps and varies greatly, even between neighboring cities. Jurisdictions follow state or national codes, but each may interpret the codes in their own way and insert additional requirements. In some locations, a rooftop structural analysis conducted by a professional engineer is required before a rooftop solar permit is issued. The extra step is not universally applied across states or municipalities, and can alter scheduling logistics and add hundreds of dollars to the cost of the system.

14 SOLAR ENERGY↗
DOE OSTI2017

Demonstrating and argumenting safety of I and C systems - Challenges and recent experiences - 180

Nuclear licensees are required to submit a documented justification of the safety of the plant and its systems to the local regulatory body. Developing this documentation is a hard task and requires a lot of effort from several stakeholders. It should be understandable, transparent, convincing and complete. Observations from the current practice indicate that the nuclear power industry would benefit from more structured, systematic and harmonized practices in engineering instrumentation and control (I and C) systems and justifying their safety. This paper describes recently recognized challenges in demonstrating the safety of digital I and C systems and suggests possible ways to solve them. Some of the proposed solutions are light improvements in the everyday documentation practices, working methods and utilization of computerized support tools, while others would involve fundamental changes in the design and documentation philosophy that are more demanding to implement. (authors)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

Topological band engineering of graphene nanoribbons

Topological insulators are an emerging class of materials that host highly robust in-gap surface or interface states while maintaining an insulating bulk1,2. Most advances in this field have focused on topological insulators and related topological crystalline insulators3 in two dimensions4,5,6 and three dimensions7,8,9,10, but more recent theoretical work has predicted the existence of one-dimensional symmetry-protected topological phases in graphene nanoribbons (GNRs)11. The topological phase of these laterally confined, semiconducting strips of graphene is determined by their width, edge shape and terminating crystallographic unit cell and is characterized by a Z2 invariant12 (that is, an index of either 0 or 1, indicating two topological classes—similar to quasi-one-dimensional solitonic systems13,14,15,16). Interfaces between topologically distinct GNRs characterized by different values of Z2 are predicted to support half-filled, in-gap localized electronic states that could, in principle, be used as a tool for material engineering11. Here we present the rational design and experimental realization of a topologically engineered GNR superlattice that hosts a one-dimensional array of such states, thus generating otherwise inaccessible electronic structures. This strategy also enables new end states to be engineered directly into the termini of the one-dimensional GNR superlattice. Atomically precise topological GNR superlattices were synthesized from molecular precursors on a gold surface, Au(111), under ultrahigh-vacuum conditions and characterized by low-temperature scanning tunnelling microscopy and spectroscopy. Our experimental results and first-principles calculations reveal that the frontier band structure (the bands bracketing filled and empty states) of these GNR superlattices is defined purely by the coupling between adjacent topological interface states. This manifestation of non-trivial one-dimensional topological phases presents a route to band engineering in one-dimensional materials based on precise control of their electronic topology, and is a promising platform for studies of one-dimensional quantum spin physics.

Science & Technology - Other Topics↗
DOE OSTI2016

Understanding the breakdown of classic two-phase theory and spray atomization at engine-relevant conditions

We present a generalized framework for multi-component liquid injections to understand and predict the breakdown of classic two-phase theory and spray atomization at engine-relevant conditions. The analysis focuses on the thermodynamic structure and the immiscibility state of representative gas-liquid interfaces. The most modern form of Helmholtz energy mixture state equation is utilized which exhibits a unique and physically-consistent behavior over the entire two-phase regime of fluid densities. It is combined with generalized models for non-linear Gradient Theory and for liquid injections to quantify multi-component two-phase interface structures in global thermal equilibrium. Then, the Helmholtz free energy is minimized which determines the interfacial species distribution as a consequence. This minimal free energy state is demonstrated to validate the underlying assumptions of classic two-phase theory and spray atomization. However, under certain engine-relevant conditions for which corroborating experimental data is presented, this requirement for interfacial thermal equilibrium becomes unsustainable. A rigorously derived probability density function quantifies the ability of the interface to develop internal spatial temperature gradients in the presence of significant temperature differences between injected liquid and ambient gas. Then, the interface can no longer be viewed as an isolated system at minimal free energy. Instead, the interfacial dynamics become intimately connected to those of the separated homogeneous phases. Hence, the interface transitions toward a state in local equilibrium whereupon it becomes a dense-fluid mixing layer. A new conceptual view of a transitional liquid injection process emerges from a transition time scale analysis. Close to the nozzle exit, the two-phase interface still remains largely intact and more classic two-phase processes prevail as a consequence. Further downstream, however, the transition to dense- fluid mixing generally occurs before the liquid length is reached. The significance of the presented modeling expressions is established by a direct comparison to a reduced model, which utilizes widely-applied approximations but fundamentally fails to capture the physical complexity discussed in this paper.

42 ENGINEERING↗
DOE OSTI2023

Chemical structure–property relationships in nanocelluloses

Abstract Nanocelluloses, nanoscale cellulosic particles or fibrils, are an appealing class of nanomaterials with enormous potential for sustainable development. They have great promise to target some of the 17 Sustainable Development Goals outlined by the United Nations. Nanocelluloses are derived from the most abundant biopolymer in the world, cellulose, which have multiple hydroxyl groups on their surface, enabling a vast range of chemical modifications. The interplay between the chemical structure and physicochemical properties of nanocelluloses is crucial to engineering the next generation of green, functional nanomaterials. In this review paper, we provide a comprehensive account of the structure–property relationships in nanocelluloses, which may establish the basis for the design of precision bio‐based materials. Chemical modifications of nanocelluloses, including hydrolysis, oxidation, esterification, amidation, and polymer grafting, provide an array of chemical and physical properties that open opportunities in a diverse spectrum of applications. We review how chemical modifications affect the physicochemical properties of nanocelluloses, such as thermal stability, hydrophobicity, and dispersibility in nonpolar media. Understanding nanocellulose chemical structure–property relationships is integral to the development of sustainable material platforms based on the most renewable biopolymer on earth.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Extremely small bandgaps, engineered by controlled multi-scale ordering in InAsSb

The relationship between the effective bandgap and the crystalline structure in ordered InAsSb material has been studied. Modulation of the As/Sb ratio was induced along the growth direction during molecular beam epitaxy, producing a strained layer superlattice. To enable the use of concentration ratios near unity in both layers in the period, the structures were grown with negligible net strain on a virtual substrate with a lattice constant considerably larger than that of GaSb. The bandgap line-up of InAsSb layers with different compositions is such that a type II superlattice is formed, which exhibits smaller bandgaps than either of the two constituents. It can also be smaller than the possible minimum direct-bandgap of the alloy. From observations of CuPt ordering in bulk layers with small amounts of strain of both signs, we postulate that strain is the main driving force for atomic ordering in InAsSb. Because the modulated structures exhibit small but opposing amounts of strain, both layers in the period exhibit ordering at the atomic scale throughout the structure. Since the strain can be controlled, the ordering can be controlled and sustained for arbitrary thick layers, unlike the situation in uniform bulk layers where the residual strain eventually leads to dislocation formation. This offers a unique way of using ordering at two different scales to engineer the band-structure.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗