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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Evading strength and ductility trade-off in an inverse nacre structured magnesium matrix nanocomposite

Mimicking nacre structure is an often-used strategy for developing materials which combine high strength and high toughness. Here, a novel strategy, named inverse nacre structure, is proposed where elongated and curled soft constituents are embedded in a matrix of hard constituent to form an ordered brick-and-mortar arrangement. This strategy is demonstrated in a particle reinforced metal matrix composite, using pure Mg as the soft phase and SiC nanoparticle reinforced Mg as the hard phase. In this work, the resulting nanocomposite yields high strength, and especially high tensile elongation which is five times that of the homogeneous counterpart. The superior comprehensive strengthening-toughening effect originates from the tailored inverse nacre structure which enables a stable microcrack-multiplication process by sufficiently promoting strain hardening so as to avoid any significant decrease in post-ultimate tensile strength. This strategy, while demonstrated here for the specific case of particle reinforced Mg, is not restricted to any particular material system but constitutes a generic pathway for the development of high-performance materials for engineering applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Unraveling Exciton Trap Dynamics and Nonradiative Loss Pathways in Quantum Dots via Atomistic Simulations

Surface defects in colloidal quantum dots are a major source of nonradiative losses, yet the microscopic mechanisms underlying exciton trapping and recombination remain elusive. Here, we develop a model Hamiltonian based on atomistic electronic calculations to investigate exciton dynamics in CdSe/CdS core/shell QDs containing a single hole trap introduced by an unpassivated sulfur atom. By systematically varying the defect depth and reorganization energy, we uncover how defect-induced excitonic states mediate energy relaxation pathways. Our simulations reveal that a single localized defect can induce a rich spectrum of excitonic states, leading to multiple dynamical regimes, from slow, energetically off-resonant trapping to fast, cascaded relaxation through in-gap defect states. Crucially, we quantify how defect-induced polaron shifts and exciton-phonon couplings govern the balance between efficient radiative emission and rapid nonradiative decay. These insights clarify the microscopic origin of defect-assisted loss channels and suggest pathways for tailoring QD optoelectronic properties via surface and defect engineering.

Defects↗
DOE OSTI2025

Defect-Driven Redox Interplay on Anatase TiO 2 : Surface-Structure Dependent Activation for CO 2 Hydrogenation Catalysis

Titanium dioxide (TiO 2 ) is one of the most extensively studied oxides as an active catalyst or catalyst support, particularly in energy and environmental applications, but the atomistic mechanisms governing its dynamic response to reactive environments and their correlation to reactivity remain largely elusive. Using in situ environmental transmission electron microscopy (ETEM), synchrotron X-ray diffraction (XRD), ambient-pressure X-ray photoelectron spectroscopy (AP-XPS), temperature-programmed reduction (TPR), reactivity measurements, and theoretical modeling, we reveal the dynamic interplay between oxygen loss and replenishment of anatase TiO 2 under varying reactive conditions. Under H 2 exposure, anatase TiO 2 undergoes surface reduction via lattice oxygen loss, forming Ti 3 O 5 . In contrast, CO 2 exposure induces oxygen replenishment, reversing stoichiometry. In mixed H2/CO 2 environments, the reverse water–gas shift (RWGS) reaction proceeds selectively on stepped and high-indexed TiO 2 surfaces, whereas the thermodynamically stable TiO 2 (101) surface remains inactive and intact. Critically, H 2 pretreatment generates oxygen vacancies on TiO 2 (101), transforming it into an active Ti 3 O 5 or defect-rich surface that catalyzes RWGS. By correlating surface structure, defect dynamics, and gas-phase interactions, this work deciphers the competition between H 2 -driven reduction and CO 2 -driven oxidation pathways at the atomic scale. Furthermore, these insights establish defect engineering as a strategic lever to activate inert TiO 2 facets, advancing the design of adaptive catalysts for sustainable fuel synthesis technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Relationship between microporous structure and light gas transport through glassy polymeric membranes revealed by molecular simulations

Microporous glassy polymers are attractive materials for gas separation membranes, due to their high permeability and tailorable selectivity, provided physical aging can be delayed. The archetypal microporous glassy polymer, PTMSP, can be blended with a hyper-crosslinked isatin–triptycene porous polymer network (PPN) to delay physical aging. However, while PPN is effective at reducing physical aging, it also affects the permeability of light gases through PTMSP. Molecular dynamics simulations were used here to shed fundamental light on the mechanisms responsible for these effects. Atomistic models are developed that satisfactorily reproduce experimental observations such as matrix density and cavity size distributions for neat PTMSP as well as for PTMSP–PPN blends. Analysis of the simulation results suggests that physical aging is delayed because the PPN inclusions slow down PTMSP relaxation while reducing the connectivity between free volume pockets. To understand how PPN inclusions affect light gas permeability, the atomistic models developed are used to probe CO 2 and CH 4 diffusion and sorption. These simulations are conducted for PTMSP matrices exhibiting varying density, towards reproducing experimental permeability data. Interrogating the simulation trajectories, it is discovered that while CH 4 travels preferentially through the free volume cavities, CO 2 preferentially interacts with the available surfaces, especially in the presence of PPN. These differences help interpret experimental observations. The transport of C 2 H 6 and H 2 S through PTMSP matrices was also investigated. These gases, and in particular H 2 S, were found to absorb within PTMSP, yielding very low diffusion coefficients. The ability to predict differences in diffusion pathways for various natural gas components unveils the possibility of engineering membranes to control permeability and selectivity towards large-scale applications.

Bao Le, Tran Thi [Univ. of Oklahoma, Norman, OK (U↗
DOE OSTI2023

Phonon-Assisted Auger-Meitner Recombination in Silicon from First Principles

Here, we present a consistent first-principles methodology to study both direct and phonon-assisted Auger-Meitner recombination (AMR) in indirect-gap semiconductors that we apply to investigate the microscopic origin of AMR processes in silicon. Our results are in excellent agreement with experimental measurements and show that phonon-assisted contributions dominate the recombination rate in both n-type and p-type silicon, demonstrating the critical role of phonons in enabling AMR. We also decompose the overall rates into contributions from specific phonons and electronic valleys to further elucidate the microscopic origins of AMR. Our results highlight potential pathways to modify the AMR rate in silicon via strain engineering.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2019

Employing Automated Experimental Evolution to Understand Survival Strategies of Lab-Grown Extremophiles

Experimental evolution (EE) exposes microbes to intentional stressors to improve resistance through artificial mutation. The resulting changes to metabolic pathways, protein structure, and genetic sequences, along with traditional genetic engineering tools, to can help understand the mechanisms of improved tolerance. An automated experimental set-up -- the Automated Adaptive Directed Evolution Chamber (AADEC) -- with minimal scope for human interference was developed at NASA Ames. A second- generation device integrating more real-time biochemical sensors has been developed recently. Added sensors include pH for indicating metabolic products, oxidation-reduction potential (ORP) for indicating available/consumed metabolic energy, dissolved oxygen (DO) for indicating aerobic/anaerobic growth cycles, and electrical conductivity (EC) as an additional indicator of metabolic products. With four additional sensors, the system is biochemically more informative in real-time. More importantly, each sensor parameter can be used as a selection pressure, individually or in combination with others, to artificially create and control inhospitable environments analogous to extremophile habitats for microbial growth in the lab. Potential stressors to be added in the future include thermal, reactive oxygen species, metal-ion concentrations, and varying nutrient availability.

Automated↗
NASA NTRS2023

The Impact (Influence) of Stakeholder Participation in the Logic Modeling Process: A Case Study from NASA Goddard Space Flight Center

This is a three-paper dissertation that responds to a call for empirical research on stakeholder influence in the implementation of evaluation recommendations. The literature is consistent but mostly theoretical: stakeholder participation should positively influence and increase the probability of implementation (see e.g., Christie, 2011; Cousins and Earl, 1992); Fetterman, 2004). In response, I use two Goddard Space Flight Center engineering technical training and development programs to build a causal pathway argument supporting my proposition that stakeholder influence in the logic modeling process impacts organizational decision-making and change. I first introduce the logic modeling process as a tool to involve stakeholders in program and evaluation design (paper 1), then use the data collection process to implement the collaboratively constructed logic model outcomes (paper 2), and finally, I triangulate the data using the Toal (2009) Evaluation Involvement Scale (paper 3). I do this to “increase the validity of the findings” (Noble & Heale, 2019, p. 67) and to garner potential mechanisms. I found that stakeholder participation in the logic modeling process positively influenced the use of data to inform recommendations which in turn positively influenced implementation of evaluation recommendations. I identified the process itself as the mechanism and the key decision points as links or influencers. Potential factors included power and interest (measured by role) and time-on-job.

Organizational Decision-Making↗
DOE OSTI2020

Revealing the critical role of radical-involved pathways in high temperature cyclopentanone pyrolysis

Cyclopentanone (CPO) is a promising biofuel for spark-ignition engines due to its ring strain and high auto-ignition resistance. Understanding CPO decomposition is crucial for building a high-temperature combustion model. Here we present a comprehensive kinetic model for high-temperature pyrolysis of CPO with verified results from high-pressure shock tube (HPST) measurements. The time- histories of carbon monoxide (CO), ethylene (C 2 H 4 ), and CPO absorbances over the temperature range of 1156-1416 K and pressure range of 8.53-10.06 atm were measured during current experiments. A corresponding detailed kinetic model was generated using the Reaction Mechanism Generator (RMG) with dominant unimolecular/radical-involved decomposition pathways from either previous studies or quantum calculations within the current work. The obtained model containing 821 species and 79,859 reactions exhibited a good agreement with the experimental results. In this study, the absorbance ratio between C 2 H 4 and CO was used as an important factor to validate models and to prove that radical-involved bimolecular pathways were as significant as unimolecular decomposition of CPO. The rate of production (ROP) analysis showed H radicals play a major role in the decomposition, and the whole decomposition process could be divided into three stages based on the H radical concentration. Finally, the insights from present work can be used to generate a better CPO combustion model and help evaluate CPO as an advanced biofuel.

09 BIOMASS FUELS↗
DOE OSTI2025

Experimental Studies on Enhanced Ignition for Improved Pre-Chamber Combustion in Gas Engines

Global efforts to reduce greenhouse gas emissions and mitigate climate change have intensified the demand for cleaner and more efficient combustion technologies. Heavyduty engines, which remain essential for transportation and power generation, must operate with significantly lower emissions while maintaining high efficiency and fuel flexibility. Lean combustion and exhaust gas recirculation (EGR) offer promising pathways to reduce emissions and improve thermal efficiency; however, these strategies impose severe challenges for engine operation, especially for low reactivity gaseous fuels like natural gas and ammonia. Pre-chamber combustion has emerged as a viable approach that uses turbulent jets to accelerate main chamber ignition, but its performance can degrade under high dilution or with hard-to-ignite fuels. These limitations motivate the central focus of this dissertation: understanding passive pre-chambers and improving their performance under challenging conditions.

Dhotre, Akash [Univ. of Minnesota, Minneapolis, MN↗
DOE OSTI2021

Advanced Light-Duty Spark Ignition Engine Research: Co-Optimization of Fuels and Engines and Partnership to Advance Combustion Engines (FY2020 Annual Progress Report)

This report covers recent progress on research tasks that support both the Co-Optimization of Fuels and Engines (Co-Optima) initiative and the Partnership to Advance Combustion Engines (PACE) consortium. The Co-Optima tasks further the science-base needed by industry stakeholders to co-evolve the next generation of highly efficient direct injection spark ignition (DISI) engines and new gasoline-type fuels. The research emphasis is on fuel effects on multimode spark ignition (SI) engine operation, which uses traditional non-dilute stoichiometric operation for peak load and power but reverts to lean operation at lower loads to provide higher fuel economy. This work focuses on determining desirable fuel specifications in terms of well-established metrics like research octane number (RON) and motor octane number, but it also involves the assessment of new fuel metrics, including fuel sooting propensity and phi-sensitivity. The PACE task supports the development of predictive computational fluid dynamics (CFD) modeling, which promises to unlock new strategies for high-efficiency combustion while minimizing tailpipe emissions. Here, the primary fuel is a regular E10 gasoline (i.e., a regular gasoline blend containing 10% ethanol), and focus is on fuel-spray dynamics and soot emissions. Soot-formation pathways are studied to determine how the pathways change with injection strategies and the thermal state of the engine (i.e., cold-starting vs. fully warmed-up operation). This PACE task also contributed to the development of an optimal E10 gasoline surrogate fuel, as reported in detail elsewhere

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2024

A frugal CRISPR kit for equitable and accessible education in gene editing and synthetic biology

Equitable and accessible education in life sciences, bioengineering, and synthetic biology is crucial for training the next generation of scientists, fostering transparency in public decision-making, and ensuring biotechnology can benefit a wide-ranging population. As a groundbreaking technology for genome engineering, CRISPR has transformed research and therapeutics. However, hands-on exposure to this technology in educational settings remains limited due to the extensive resources required for CRISPR experiments. Here, we develop CRISPRkit, an affordable kit designed for gene editing and regulation in high school education. CRISPRkit eliminates the need for specialized equipment, prioritizes biosafety, and utilizes cost-effective reagents. By integrating CRISPRi gene regulation, colorful chromoproteins, cell-free transcription-translation systems, smartphone-based quantification, and an in-house automated algorithm (CRISPectra), our kit offers an inexpensive (~$2) and user-friendly approach to performing and analyzing CRISPR experiments, without the need for a traditional laboratory setup. Experiments conducted by high school students in classroom settings highlight the kit’s utility for reliable CRISPRkit experiments. Furthermore, CRISPRkit provides a modular and expandable platform for genome engineering, and we demonstrate its applications for controlling fluorescent proteins and metabolic pathways such as melanin production. We envision CRISPRkit will facilitate biotechnology education for communities of diverse socioeconomic and geographic backgrounds.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Alloy 625 Qualification Pathway for ASME Section III Division 5 Class A construction

The American Society of Mechanical Engineers Boiler and Pressure Vessel Code Section III Division 5 provides construction and inspection rules to ensure the safety of nuclear components operating at elevated temperatures, defined as those operating above 700°F (370°C) or 800°F (425°C), depending on the material type. At present, there are six materials approved for Class A (high safety significance) component construction under ASME BPVC Section III Division 5. Out of these six materials, five materials are steels or iron-based alloys and one material, Alloy 617, is a nickel alloy. Nickel alloys are stronger than steels; however, Alloy 617 consists of 10-15% cobalt, and activation is a concern under irradiation. Therefore, there is a need to qualify new nickel alloy with lower cobalt content. Alloy 625 is one candidate which has similar mechanical properties at elevated temperature compared to Alloy 617 and has a maximum of 1% cobalt. Although Alloy 625 material properties have been developed in the past to support allowable stress development under ASME Section II, new test results would be needed to qualify this material for elevated temperature component construction under ASME Section III Division 5. The purpose of this report is to describe a path towards developing a Nuclear Code Case to qualify Alloy 625 (UNS N06625; Grade 1 and Grade 2) for elevated temperature nuclear use in accordance with the ASME BPVC rules. This report reviews the existing database on Alloy 625, presents proposed test campaign, and discusses potential paths for accelerating the accelerated material qualification process.

36 - MATERIALS SCIENCE↗
NASA NTRS2013

Fall 2012 Graduate Engineering Internship Summary

In the fall of 2012, I participated in the National Aeronautics and Space Administration (NASA) Pathways Intern Employment Program at the Kennedy Space Center (KSC) in Florida. This was my second internship opportunity with NASA, a consecutive extension from a summer 2012 internship. During my four-month tenure, I gained valuable knowledge and extensive hands-on experience with payload design and testing as well as composite fabrication for repair design on future space vehicle structures. As a systems engineer, I supported the systems engineering and integration team with the testing of scientific payloads such as the Vegetable Production System (Veggie). Verification and validation (V&V) of the Veggie was carried out prior to qualification testing of the payload, which incorporated a lengthy process of confirming design requirements that were integrated through one or more validatjon methods: inspection, analysis, demonstration, and testing. Additionally, I provided assistance in verifying design requirements outlined in the V&V plan with the requirements outlined by the scientists in the Science Requirements Envelope Document (SRED). The purpose of the SRED was to define experiment requirements intended for the payload to meet and carry out.

Ehrlich, Joshua↗
DOE OSTI2022

Genome‐wide CRISPR‐Cas9 screen reveals a persistent null‐hyphal phenotype that maintains high carotenoid production in Yarrowia lipolytica

Abstract Yarrowia lipolytica is a metabolic engineering host of growing industrial interest due to its ability to metabolize hydrocarbons, fatty acids, glycerol, and other renewable carbon sources. This dimorphic yeast undergoes a stress‐induced transition to a multicellular hyphal state, which can negatively impact biosynthetic activity, reduce oxygen and nutrient mass transfer in cell cultures, and increase culture viscosity. Identifying mutations that prevent the formation of hyphae would help alleviate the bioprocess challenges that they create. To this end, we conducted a genome‐wide CRISPR screen to identify genetic knockouts that prevent the transition to hyphal morphology. The screen identified five mutants with a null‐hyphal phenotype— ΔRAS2 , ΔRHO5 , ΔSFL1 , ΔSNF2 , and ΔPAXIP1 . Of these hits, only ΔRAS2 suppressed hyphal formation in an engineered lycopene production strain over a multiday culture. The RAS2 knockout was also the only genetic disruption characterized that did not affect lycopene production, producing more than 5 mg L −1 OD −1 from a heterologous pathway with enhanced carbon flux through the mevalonate pathway. These data suggest that a ΔRAS2 mutant of Y. lipolytica could prove useful in engineering a metabolic engineering host of the production of carotenoids and other biochemicals.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Hierarchical Self-Assembly Pathways of Peptoid Helices and Sheets

Peptoids (N-substituted glycines) are a class of tailorable synthetic peptidomic polymers. Amphiphilic diblock peptoids have been engineered to assemble 2D crystalline lattices with applications in catalysis and molecular separations. Assembly is induced in an organic solvent/water mixture by evaporating the organic phase, but the assembly pathways remain uncharacterized. We conduct all-atom molecular dynamics simulations of Nbrpe6Nc6 as a prototypical amphiphilic diblock peptoid comprising an NH 2 -capped block of six hydrophobic N-((4-bromophenyl)ethyl)glycine residues conjugated to a polar NH 3 (CH 2 ) 5 CO tail. We identify a thermodynamically controlled assembly mechanism by which monomers assemble into disordered aggregates that self-order into 1D chiral helical rods then 2D achiral crystalline sheets. We support our computational predictions with experimental observations of 1D rods using small-angle X-ray scattering, circular dichroism, and atomic force microscopy and 2D crystalline sheets using X-ray diffraction and atomic force microscopy. Furthermore, this work establishes a new understanding of hierarchical peptoid assembly and principles for the design of peptoid-based nanomaterials.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

The Energy in Modular (EMOD) Buildings Method: A Guide to Energy-Efficient Design for Industrialized Construction of Modular Buildings

Industrialized construction has immense potential to address the growing need globally to build and upgrade the building stock to be affordable, energy-efficient, and resilient. It can also help achieve the United States' goal of a 50% reduction in U.S. greenhouse gas (GHG) emissions by 2030. Despite this potential, and the ever-increasing push for electrification and decarbonization of households in the United States, industrialized construction has not yet been leveraged specifically to help address these challenges and accelerate the pathway to meet these goals. The National Renewable Energy Laboratory (NREL) aims to claim this missed opportunity by focusing on delivering affordable, grid-efficient net-zero energy (NZE) modular buildings for underserved communities to ensure an equitable transition to the future of clean energy, accelerate decarbonization of the built environment, and support the development of a high-productivity construction and energy efficiency workforce. The Energy in Modular (EMOD) method is our approach to designing, producing, and delivering affordable, net-zero energy, low-carbon, and healthier buildings at scale. The following energy efficiency strategies are part of the scope of this guide: envelope thermal control, envelope infiltration control, mechanical, electrical, and plumbing systems, smart controls, and solar plus storage. We draw synergies between design for manufacturing and assembly, process optimization, retrofit technologies, and digitization. Our goal is to influence the improvement and production of buildings to increase performance, enhance energy efficiency, and reduce GHG emissions. This guide documents the research and development efforts initiated by a set of design objectives to "modularize" a set of energy efficiency and low-carbon strategies into a housing unit while preserving and enhancing energy efficiency benefits and decarbonization pathways. This guide is intended to serve as a framework for housing developers, housing agencies, architects, energy experts, and process engineers or factory operator personnel who are critical to today's modular builder teams. This guide focuses on specific energy efficiency strategies, decarbonization pathways, and associated processes as part of NREL's research efforts. Stakeholders may substitute other means, methods, and technologies for the ones evaluated in this study.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2022

Orthogonal glycolytic pathway enables directed evolution of noncanonical cofactor oxidase

Abstract Noncanonical cofactor biomimetics (NCBs) such as nicotinamide mononucleotide (NMN + ) provide enhanced scalability for biomanufacturing. However, engineering enzymes to accept NCBs is difficult. Here, we establish a growth selection platform to evolve enzymes to utilize NMN + -based reducing power. This is based on an orthogonal, NMN + -dependent glycolytic pathway in Escherichia coli which can be coupled to any reciprocal enzyme to recycle the ensuing reduced NMN + . With a throughput of >10 6 variants per iteration, the growth selection discovers a Lactobacillus pentosus NADH oxidase variant with ~10-fold increase in NMNH catalytic efficiency and enhanced activity for other NCBs. Molecular modeling and experimental validation suggest that instead of directly contacting NCBs, the mutations optimize the enzyme’s global conformational dynamics to resemble the WT with the native cofactor bound. Restoring the enzyme’s access to catalytically competent conformation states via deep navigation of protein sequence space with high-throughput evolution provides a universal route to engineer NCB-dependent enzymes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Inducible flippase-mediated metabolic engineering of Rhodosporidium toruloides for enhanced 3-hydroxypropionic acid production from corn stover hydrolysate

Rhodosporidium toruloides has gained increasing interests as a promising non-model host organism to produce a wide range of bioproducts from lignocellulosic biomass. Increasing the bioproduct titers, rates, and yields remains a challenge, largely due to a lack of robust and well-characterized genetic tools in this host. Here we developed an inducible flippase (FLP) and flippase recognition target (FRT) system that enables genetic manipulations without the need for additional selection markers. Synthetic inducible promoters were established, enabling regulation of FLP expression and efficient antibiotic marker removal. Leveraging this system, we engineered a strain to optimize 3-hydroxypropionic acid (3HP) production. Over four rounds of iterative genomic editing to resolve pathway bottlenecks, we achieved a 3HP titer of 69.4 g/L in fed-batch fermentation - the highest level reported in yeast from lignocellulosic hydrolysates. The engineered high 3HP producing strain offers a robust platform for sustainable bio-based chemical production from lignocellulosic feedstocks.

3-hydroxypropionic acid↗