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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Highly Oxidized Oxide Surface toward Optimum Oxygen Evolution Reaction by Termination Engineering

The oxygen evolution reaction (OER) is a critical step for sustainable fuel production through electrochemistry process. Maximizing active sites of nanocatalyst with enhanced intrinsic activity, especially the activation of lattice oxygen, is gradually recognized as the primary incentive. Since the surface reconfiguration to oxyhydroxide is unavoidable for oxygen-activated transition metal oxides, developing a surface termination like oxyhydroxide in oxides is highly desirable. In this work, we demonstrate an unusual surface termination of (111)-facet Co 3 O 4 nanosheet that is exclusively containing edge-sharing octahedral Co 3+ similar to CoOOH that can perform at approximately 40 times higher current density at 1.63 V (vs RHE) than commercial RuO 2 . It is found that this surface termination has an oxidized oxygen state in contrast to standard Co-O systems, which can serve as active site independently, breaking the scaling relationship limit. Finally, this work forwards the applications of oxide electrocatalysts in the energy conversion field by surface termination engineering.

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

Five amino acid mismatches in the zinc-finger domains of Cellulose Synthase 5 and Cellulose Synthase 6 cooperatively modulate their functional properties by controlling homodimerization in Arabidopsis

Cellulose synthase 5 (CESA5) and CESA6 are known to share substantial functional overlap. In the zinc-finger domain (ZN) of CESA5, there are five amino acid (AA) mismatches when compared to CESA6. These mismatches in CESA5 were replaced with their CESA6 counterparts one by one until all were replaced, generating nine engineered CESA5s. Each N-terminal enhanced yellow fluorescent protein-tagged engineered CESA5 was introduced to prc1-1, a cesa6 null mutant, and resulting mutants were subjected to phenotypic analyses. For this work, we found that five single AA-replaced CESA5 proteins partially rescue the prc1-1 mutant phenotypes to different extents. Multi-AA replaced CESA5s further rescued the mutant phenotypes in an additive manner, culminating in full recovery by CESA5 G43R + S49T+S54P+S80A+Y88F . Investigations in cellulose content, cellulose synthase complex (CSC) motility, and cellulose microfibril organization in the same mutants support the results of the phenotypic analyses. Bimolecular fluorescence complementation assays demonstrated that the level of homodimerization in every engineered CESA5 is substantially higher than CESA5. The mean fluorescence intensity of CSCs carrying each engineered CESA5 fluctuates with the degree to which the prc1-1 mutant phenotypes are rescued by introducing a corresponding engineered CESA5. Taken together, these five AA mismatches in the ZNs of CESA5 and CESA6 cooperatively modulate the functional properties of these CESAs by controlling their homodimerization capacity, which in turn imposes proportional changes on the incorporation of these CESAs into CSCs.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Significant Efficiency Enhancements in Non‐Y Series Acceptors by the Addition of Outer Side Chains

Abstract Most current highly efficient organic solar cells utilize small molecules like Y6 and its derivatives as electron acceptors in the photoactive layer. In this work, a small molecule acceptor, SC8‐IT4F, is developed through outer side chain engineering on the terminal thiophene of a conjugated 6,12‐dihydro‐dithienoindeno[2,3‐d:2′,3′‐d′]‐s‐indaceno[1,2‐b:5,6‐b′]dithiophene (IDTT) central core. Compared to the reference molecule C8‐IT4F, which lacks outer side chains, SC8‐IT4F displays notable differences in molecule geometry (as shown by simulations), thermal behavior, single‐crystal packing, and film morphology. Blend films of SC8‐IT4F and the polymer donor PM6 exhibit larger carrier mobilities, longer carrier lifetimes, and reduced recombination compared to C8‐IT4F, resulting in improved device performance. Binary photovoltaic devices based on the PM6:SC8‐IT4F films reveal an optimal efficiency over 15%, which is one of the best values for non‐Y type small molecule acceptors (SMAs). The resultant devices also show better thermal and operational stability than the control PM6:L8‐BO devices. SC8‐IT4F and its blend exhibit a higher relative degree of crystallinity and π coherence length, compared to C8‐IT4F samples, beneficial for charge transport and device performance. The results indicate that outer side chain engineering on existing small electron acceptors can be a promising molecular design strategy for further pursuing high‐performance organic solar cells.

He, Qiao [Department of Chemistry and Centre for P↗
DOE OSTI2025

Enhancement to the conductivity of surface transfer-doped (111) diamond through thermochemical surface etching

The use of a transition metal catalyzed thermochemical etching method for improving the carrier transport properties of the near-surface two-dimensional (2D) hole gas in surface transfer-doped hydrogen-terminated (111) diamond is demonstrated. Using Ni 0.8 Cr 0.2 films deposited and annealed to a temperature of 900 °C, with up to three etch cycles, preferential (111) surface etching produces large terraces exceeding 10 μm in size with a surface microroughness, σ 2 RMS λ, that is two orders of magnitude lower than for the pre-etched (111) surface. Magnetotransport measurements on hydrogen-terminated Hall bars engineered on the pre- and post-etched surfaces and rendered conductive by the adsorbed water layer formed on exposure to ambient conditions demonstrate that this etching causes an improvement in the hole mobility by an order of magnitude, resulting in a measured sheet resistivity of 1.04 kΩ/sq at a temperature of 4.2 K without gating.

42 ENGINEERING↗
DOE OSTI2026

An Autonomous MCP Bridge to Rucio: Enhancing Data Management Accessibility for High Energy Physics

The Rucio Data Management System [1] is an important tool used by High Energy Physics experiments, including those at Fermi National Accelerator Laboratory, to store and manage exabyte-scale scientific datasets. Despite its central role in coordinating data across globally distributed storage sites, Rucio's command line interface (CLI) presents a steep learning curve, and makes it difficult for scientists to navigate through. To solve this issue, a containerized Model Context Protocol (MCP) [2] server was built that connects Large Language Models directly to Rucio, allowing AI agents to handle data tasks by using simple, natural language rather than memorized terminal commands. The core engineering focus of this project was moving the server away from slow terminal commands that require text parsing and replacing them with a native Python Client API toolset and a planned REST API framework. Moving to the Python API handles data operations directly in memory, which helps clear up formatting errors, provides the AI with clean, structured JSON data and speeds up tool execution. To prove that the system actually works, a benchmarking pipeline was also built with various questions to test the AI across four different model configurations. The questions included finding data scopes, tracking down specific datasets, and checking replication rules. Through benchmarking, early runs showed that with raw terminal text, the model would get confused and stuck, whereas switching to the Python API to feed the AI clean, structured data yielded massive improvement. By creating an intelligent and autonomous bridge to a storage network, this project shows how AI can be implemented in scientific data management, which ultimately helps scientists at Fermilab spend less time sorting through data and more time focusing on their experiments and analysis.

Akella, Kashyap [William Rainey Harper Coll.]↗
DOE OSTI2024

Induced Chirality in QDs Using Thermoresponsive Elastin-like Polypeptides

Circular dichroism (CD) spectroscopy has emerged as a potent tool for probing chiral small-molecule ligand exchange on natively achiral quantum dots (QDs). In this study, we report a novel approach to identifying QD–biomolecule interactions by inducing chirality in CdS QDs using thermoresponsive elastin-like polypeptides (ELPs) engineered with C-terminal cysteine residues. Our method is based on a versatile two-step ligand exchange process starting from monodisperse oleate-capped QDs in nonpolar media and proceeding through an easily accessed achiral glycine-capped QD intermediate. Successful conjugation of the ELPs onto the QDs is confirmed by the diagnostic CD response corresponding to the QD electronic transitions in the visible range. The resulting ELP:CdS conjugates demonstrate thermally reversible coacervation, as observed through dynamic light scattering, small-angle X-ray scattering, and electron microscopy. Furthermore, this research provides a foundation for using induced chirality in QD electronic transitions to probe QD conjugation to complex peptides and proteins, opening pathways for designing dynamic, stimuli-responsive hybrid nanomaterials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Understanding and Controlling Photothermal Responses in MXenes

MXenes have the potential for efficient light-to-heat conversion in photothermal applications. To effectively utilize MXenes in such applications, it is important to understand the underlying nonequilibrium processes, including electron–phonon and phonon–phonon couplings. Here, we use transient electron and X-ray diffraction to investigate the heating and cooling of photoexcited MXenes at femtosecond to nanosecond time scales. Our results show extremely strong electron–phonon coupling in Ti 3 C 2 -based MXenes, resulting in lattice heating within a few hundred femtoseconds. We also systematically study heat dissipation in MXenes with varying film thicknesses, chemical surface terminations, flake sizes, and annealing conditions. We find that the thermal boundary conductance (TBC) governs the thermal relaxation in films thinner than the optical penetration depth. In conclusion, we achieve a 2-fold enhancement of the TBC, reaching 20 MW m –2 K –1 , by controlling the flake size or chemical surface termination, which is promising for engineering heat dissipation in photothermal and thermoelectric applications of the MXenes.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Building and Executing Aggressive Research Plans in a Large National Laboratory Consortium: Insights from the Co-Optimization of Fuels and Engines Initiative

This report describes lessons learned in the establishment, execution and termination of a large, multi-institutional consortium, derived from the Co-Optimization of Fuels and Engines experience. The decision to form a consortium comes with benefits (in advancing challenging multidisciplinary research) and costs (in time and additional management funds). Once the decision is made, key elements to a strong start include establishing a shared vision and goals; engaging an experienced project manager early; instituting feedback and oversight mechanisms to ensure relevance, strong performance, and situational awareness. Once a consortium is up and running, DOE and leadership should strike the right balance between competition and collaboration; foster an environment that builds trust; and adjust the organizational structure as needed to maintain collaboration. Finally, DOE and the labs can plan effectively for a smooth transition as a consortium winds down. This report provides some additional lessons and details on these lessons that we hope future DOE and lab leaders will find useful as they contemplate standing up new consortia.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
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 OSTI2022

Asymmetric side-chain engineering in semiconducting polymers: a platform for greener processing and post-functionalization of organic electronics

Organic semiconducting polymers are a powerful platform for the design of next-generation technologies due to their excellent optoelectronic properties and solution processability, allowing access to low-cost and scalable manufacturing techniques such as spin-coating, slot-die coating and roll-to-roll printing. However, their extended π-conjugation results in low solubility, requiring the use of toxic halogenated solvents to generate thin films and devices. Furthermore, accessible post-functionalization of semiconductors toward the development of multifunctional devices and sensors remains a challenge due to limited solid-state chemistry for alkyl side chains. In this work, an asymmetric side-chain engineering approach was used to introduce terminal hydroxyl moieties alongside traditional solubilizing branched alkyl chains into an isoindigo-based polymer. The hydroxyl moieties led to significantly improved processability in alcohol-based solvents without sacrificing electronic performance in thin film organic field-effect transistors. Solid state morphologies of the thin films processed from both alcohol-based and traditional halogenated solvents were further characterized using atomic force microscopy and grazing incidence wide angle X-ray scattering. Additionally, Cryo-EM was utilized in order to characterize the role of asymmetric side-chain functionality in solution state aggregation. The versatility of this design was further probed using fluorescein isothiocyanate to directly functionalize the asymmetric polymer in thin film. Furthermore, this facile solid-state post-functionalization further demonstrates asymmetric side-chain engineering to be a viable approach toward the development of sustainably manufactured multifunctional electronics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Capacity Design Method for Integrated Convective/Radiant Terminals to Guarantee Overall and Local Environment

To achieve energy efficiency in the operation of heating devices and ensure thermal comfort in indoor environments, the integrated convective/radiant terminals have become an important development direction for heating systems. This study selected a 14 m 2 bedroom hot summer and cold winter region in China as a case study. Computational Fluid Dynamics (CFD) methodology was used to investigate the design of integrated convective/radiant terminals to ensure thermal comfort for both the entire room and partial space. The results indicate that focusing on partial space during the steady-state stage can achieve energy savings of 31.1% compared to guaranteeing the entire room. Additionally, during the start-up stage, there is a significant reduction of convective unit capacity by 17.6% when the start-up time is 15 minutes. These findings provide data support for the design and engineering applications of products of integrated convective/radiant terminals. Besides, the excess convection ratios for the entire room and partial space are specified as 0.69 to 0.80 and 0.73 to 0.83, respectively.

Chi, Junjie↗
DOE OSTI2023

Implanted Guard Ring Edge Termination With Avalanche Capability for Vertical GaN Devices

Edge termination is the key building block in power devices to enable near-ideal, avalanche breakdown voltage (BV). Here, this work presents the design, fabrication, and physics of a GaN guard ring (GR) edge termination formed by selective-area nitrogen implantation through an epitaxial p-GaN layer. The fabrication of this termination only includes a single implantation step that does not require precise control of implant depth, rendering a large process latitude. The selective-area implantation produces p-GaN rings that are separated by the implanted, semi-insulating regions. The number and spacing of the p-type rings are found to determine the BV of the vertical GaN p-n diode. The 16-ring structure enables a BV of 1800 V, being 88% of the theoretical 1-D parallel-plane limit. Avalanche characteristics are observed in devices with a large variety of GR designs. Finally, we present a comprehensive survey on the efficiency, fabrication complexity, real estate, and avalanche capability of various edge termination techniques that have been reported in vertical GaN devices. The high efficiency (among the highest reported in avalanche-capable GaN terminations), simple and robust fabrication process, and uniform avalanche capability make this implanted GR a promising edge termination for high-voltage GaN devices.

42 ENGINEERING↗
DOE OSTI2022

Synergy of tensile strength and high cycle fatigue properties in a novel additively manufactured Al-Ni-Ti-Zr alloy with a heterogeneous microstructure

Alloy design strategies in additive manufacturing (AM) to achieve grain refinement and terminal eutectic solidification have been introduced to engineer Al alloys having microstructural hierarchy and heterogeneity. Such alloy design strategies enable crack-free builds with an expanded AM processing window and pushed the strength limit in Al alloys. However, fatigue performance of Al alloys made by AM is restricted by the presence of process induced defects and its stochasticity. In this work, tensile and high cycle fatigue (HCF) behavior of a novel Al-Ni-Ti-Zr alloy with a heterogeneous microstructure is studied in the as-built condition, supplemented by detailed microstructural and mechanical characterization. Excellent strength-ductility synergy of 342 MPa and 16% failure strain achieved in the alloy was associated with the microstructural attributes that pertain to the novel alloy. Additionally, the alloy showed excellent HCF performance with a fatigue endurance limit to ultimate tensile strength ratio of 0.29 in flexural fatigue mode. The study revealed the existence of multiple crack retardation mechanisms and favorable crack propagation pathways through the fine-grained regions which enabled good fatigue performance to the alloy. Further, a probabilistic model has been used to estimate the fatigue life of the alloy as a function of the stochastic microstructure by utilizing the statistical distribution of pores, solid-state inclusions, and grains in the AM Al alloy. Finally, the model parametric trends are consistent with the experimental observations.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Engineering Escherichia coli for selective 1-decanol production using the reverse β-oxidation (rBOX) pathway

1-Decanol has great value in the pharmaceutical and fragrance industries and plays an important role in the chemical industry. Here, in this study, we engineered Escherichia coli to selectively synthesize 1-decanol by using enzymes of the core reverse β-oxidation (rBOX) pathway and termination module with overlapping chain-length specificity. Through screening for acyl-CoA reductase termination enzymes and proper regulation of rBOX pathway expression, a 1-decanol titer of 1.4 g/L was achieved. Further improvements were realized by engineering pyruvate dissimilation to ensure the generation of NADH through pyruvate dehydrogenase (PDH) and reducing byproduct synthesis via a tailored YigI thioesterase knockout, increasing 1-decanol titer to 1.9 g/L. The engineered strain produced about 4.4 g/L 1-decanol with a yield of 0.21 g/g in 36 hours in a bi-phasic fermentation that used a dodecane overlay to increase 1-decanol transport and reduce its toxicity. Adjustment of pathway expression (varying inducer concentration) and cell growth (oxygen availability) enabled 1-decanol production at 6.1 g/L (0.26 g/g yield) and 10.05 g/L (0.2 g/g yield) using rich in shake flasks and bioreactor, respectively. Remarkably, the use of minimal medium resulted in 1-decanol production at 100% specificity at 2.8 g/L (0.14 g/g yield) and a per cell mass yield higher than rich medium. These 1-decanol titers, yields and purity are at least 10-fold higher than others reported to date and the engineered strain shows great potential for industrial production. Taken together, our findings suggest that using rBOX pathway and termination enzymes of proper chain-length specificity in combination with optimal chassis engineering should be an effective approach for the selective production of alcohols.

1-decanol↗
DOE OSTI2025

A framework for challenges and solutions in biodesign research

The bioeconomy represents an advanced economic paradigm that builds upon previous agricultural, industrial, and digital economic models. It seeks to tackle critical global challenges such as resource scarcity, escalating healthcare demands, and environmental degradation. At the heart of the bioeconomy is biomanufacturing, which uses natural or engineered enzymes or cell factories built from ​biological components like promoters, terminators, regulatory sequences, reporters, and functional genes into various chassis hosts (including animal, microbial, plant, and de novo systems) to create products such as food, energy, medicine, materials, chemicals, and engineered tissue/organs. An enabler of biomanufacturing is biodesign – also known as biosystems design and closely related to synthetic biology or engineering biology. This interdisciplinary field aims to understand and predictably modify existing life forms or create entirely new biological entities/systems using rational engineering strategies and automated design tools. Through these capabilities, biodesign supports the discovery, optimization, and creation of efficient platforms for biomanufacturing.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Engineering self-deliverable ribonucleoproteins for genome editing in the brain

The delivery of CRISPR ribonucleoproteins (RNPs) for genome editing in vitro and in vivo has important advantages over other delivery methods, including reduced off-target and immunogenic effects. However, effective delivery of RNPs remains challenging in certain cell types due to low efficiency and cell toxicity. To address these issues, we engineer self-deliverable RNPs that can promote efficient cellular uptake and carry out robust genome editing without the need for helper materials or biomolecules. Screening of cell-penetrating peptides (CPPs) fused to CRISPR-Cas9 protein identifies potent constructs capable of efficient genome editing of neural progenitor cells. Further engineering of these fusion proteins establishes a C-terminal Cas9 fusion with three copies of A22p, a peptide derived from human semaphorin-3a, that exhibits substantially improved editing efficacy compared to other constructs. We find that self-deliverable Cas9 RNPs generate robust genome edits in clinically relevant genes when injected directly into the mouse striatum. Overall, self-deliverable Cas9 proteins provide a facile and effective platform for genome editing in vitro and in vivo.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Retrofit & Expansion Project at Ultra-High Molecular Weight Polyethylene Plant: Completing a Full Domestic Supply Chain for Lithium-Ion Batteries (Final Scientific and Technical Report)

The UTEC-1 LIBS Retrofit and Expansion Project aimed to retrofit and expand Braskem’s UHMWPE unit in La Porte, TX to produce lithium-ion battery separator (LIBS) grade material and increase capacity. The project sought to strengthen the domestic supply chain for advanced battery manufacturing and reduce reliance on imports. While significant progress was achieved in conceptual design and FEL-2 engineering, strategic realignment and external factors led to project termination prior to FEL-3 and FEED execution.

25 ENERGY STORAGE↗
DOE OSTI2023

Hybrid Tandem Photovoltaics

Tandem solar cell structures are the only strategy demonstrated to surpass the detailed balance efficiency limit of high-quality single-junction solar cells. To continue to improve the efficiencies of cost-effective terrestrial solar power, hybrid tandems of dissimilar subcells are being considered by many around the world, especially designs that incorporate silicon solar cells as a bottom subcell. In this project, we studied a wide variety of tandem design possibilities including those with three-terminal (3T) and four-terminal (4T) configurations. The use of 3T and 4T designs could be useful for efficient and economical hybrid tandem designs that utilize the best available subcell materials such as emerging perovskite materials. Three-terminal configurations, in particular, have not been sufficiently studied previously. We have laid the foundational groundwork in this project for understanding the operation of 3T tandems: developing a taxonomy for naming, a methodology for measuring and interconnecting, and models for simply characterizing 3T tandems. Electrical and optical subcell coupling between the subcells was also measured and modeled. An important part of this work was the fabrication of novel example tandem structures, including 4T GaAs/Si, 3T GaInP/Si, 3T GaAs/Si, and 3T GaInP/GaAs devices. Using these high-quality tandem cells, we have been able to clearly demonstrate the achievability of high-efficiencies, and subtle physical effects such as photon recycling and luminescent coupling. We have developed and demonstrated essential building-block tools such as transparent conductive adhesives (TCA) and 3T silicon bottom cells with interdigitated back contacts (IBC) that can also be used in many other tandem designs. We have tested the reliability of these tools and devices under standardized testing and outdoor measurements. We have found 4T GaAs/Si tandems to be relatively straightforward to fabricate and robust in real-world outdoor conditions. While we have demonstrated working hybrid 3T III-V/TCA/Si IBC tandems, we experienced low yields even with our best process flows yet. Further work is still needed to improve the processing yield of these devices. We therefore also created tandem cells using an all-III-V 3T tandem process which was very robust with high yields, allowing for the creation of voltage-matched strings in many different configurations using 8 nearly identical 3T tandems. Using these robust 3T tandem examples, we were able measure and precisely characterize 3T tandem behaviors to predict their operation under changing spectrum and temperature. The optoelectronic equivalent-circuit model was shown to be very general and applicable to hybrid tandems, and encompassed the operation 3T Si IBC cells. This general model has been distributed to the public in as open-source Python-based software called PVcircuit. We have calculated the implications of these new tandem device designs on the real-world energy production and shown how the relative performance of different tandem configurations is situational and can be engineered using the tools developed here.

14 SOLAR ENERGY↗