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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Polyhydroxyalkanoates in emerging recycling technologies for a circular materials economy

Circular polymer systems, specifically polyesters operating through chemical and biological technologies, are approaching a critical moment of industrial adoption and scale-up feasibility. At the same time, polyhydroxyalkanoate (PHA) production, scale-up, and resulting material development is converging toward commodity applications. The current PHA end-of-life philosophy, however, focalizes leveraging inherent biodegradability to circumvent plastic waste accumulation. If indeed a substantial replacement of incumbent single-use plastics with PHA alternatives is to be met in commercial manufacture, we emphasize the importance of linking PHA development with feasible polymer recycling technologies. In other words, a PHA materials economy is significantly more carbon- and cost-favorable when efficient mechanical (reprocessing), chemical (deconstruction, depolymerization), or biological (enzymatic) recycling is prioritized over biodegradation or composting. In this perspective, we discuss strategies for PHA recyclable-by-design principles, guidable by developing machine learning tools, as well as material compatibility with closed-loop recycling technologies. Additionally, we posit compelling life-cycle assessment incentives for adopting polymer reclamation over competing pathways. Ultimately, we hope this narrative further inspires the alignment between PHA design with growing calls for a circular material economy.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Success Path Method: Conformance with Safety Management Systems

All industrial facilities deal with safety hazards such as equipment failures, chemical and toxic releases, and fires and explosions just to name a few. A disciplined framework for managing the integrity of operating systems and processes that handle hazardous substances by applying good design principles, engineering, and operating practices is called process safety. The goal of such framewoks is to prevent the release of energy or material that could cause harm to people or damage to equipment and/or environment. Process safety covers all aspects of facility operation also including design, maintenance, and human and organizational factors that could possibly have effect on process safety. As it will be seen from the discussion below, process safety is just one of the pieces of the much bigger matter, a safety culture. Many industries have long recognized the importance of safety culture in their day-to-day operation. Although the definition of safety culture can slightly differ from organization to organization, in general, a safety culture is how things are done to demonstrate a commitment to safety by everyone involved. An organization acquires safety culture over time as the product of individual and group values, actions, and behaviors toward overall safety. It is important to note that safety culture should not be viewed as some static state that an organization wants to reach. It is more like a constantly evolving level of “how things are done when nobody is watching.” Safety culture is an inherent characteristic of an organization, it is always present, but the level can range on a continuum from undesirable to desirable or more commonly used, from negative to positive. An example for an undesirable, negative safety culture would be a company in which accidents resulting in harm (physical and/or emotional) of its employees, equipment or surrounding environment and community occur frequently. At the other end of the spectrum would be a company in which such accidents are rare or do not occur at all (desired or positive safety culture). Every company/industry exists somewhere within this spectrum.

42 ENGINEERING↗
NASA NTRS1972

Space Ultrareliable Modular Computer (SUMC) instruction simulator

The design principles, description, functional operation, and recommended expansion and enhancements are presented for the Space Ultrareliable Modular Computer interpretive simulator. Included as appendices are the user's manual, program module descriptions, target instruction descriptions, simulator source program listing, and a sample program printout. In discussing the design and operation of the simulator, the key problems involving host computer independence and target computer architectural scope are brought into focus.

Curran, R. T.↗
NASA NTRS1986

Toward a systematic design theory for silicon solar cells using optimization techniques

This work is a first detailed attempt to systematize the design of silicon solar cells. Design principles follow from three theorems. Although the results hold only under low injection conditions in base and emitter regions, they hold for arbitrary doping profiles and include the effects of drift fields, high/low junctions and heavy doping concentrations of donor or acceptor atoms. Several optimal designs are derived from the theorems, one of which involves a three-dimensional morphology in the emitter region. The theorems are derived from a nonlinear differential equation of the Riccati form, the dependent variable of which is a normalized recombination particle current.

Misiakos, K.↗
DOE OSTI2023

Electrochemical Degradation of Pt 3 Co Nanoparticles Investigated by Off-Lattice Kinetic Monte Carlo Simulations with Machine-Learned Potentials

In fuel cell applications, the durability of catalysts is critical for large-scale industrial implementation. However, limited synthesis controllability and spectroscopic resolution impede a comprehensive understanding of degradation mechanisms at the atomic level. In this study, we develop a machine-learned potential (MLP) to simulate the degradation processes for Pt3Co nanoparticles. The precision of MLP is determined to be comparable to that of density functional theory calculations. Using off-lattice kinetic Monte Carlo simulations with MLP, we successfully replicate established experimental trends and offer a logical resolution to ongoing debates regarding atomic orderings. Based on the simulation results, we suggest design principles for Pt3Co nanoparticles that combine high activity and durability. Finally, we validate the wide applicability of our method by successfully applying it to Pt3Ni and Pt3Co0.5Ni0.5 nanoparticles. The research serves as a guideline for developing MLPs for alloy electrochemical catalysts and lays the foundation for designing more durable and active fuel-cell catalysts.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Understanding the Structure and Dynamics of Conjugated Polymers by Advancing Deuteration Chemistry and Neutron Scattering (Final Report)

The overarching goal of the proposed work was to set up a partnership between the University of Southern Mississippi (USM) and Oak Ridge National Laboratory (ORNL) to develop novel approaches to measure the backbone rigidity of conjugated polymers (CPs) and understand the critical role of sidechains on the backbone conformation and the materials macroscopic property. The backbone rigidity greatly influences the electronic properties of CPs, which ultimately determines the functionality and performance of these materials. Improvements in the electronic properties of CPs would allow for enhanced charge transport in semiconductor devices, improved photovoltaic performance, recycling of waste heat in thermoelectrics, and discovery of new phenomena that will enable the next generation of energy technologies. Although significant progress has been made to optimize the optical and electronic properties of CPs, largely through Edisonian methodologies, it remains a challenge to experimentally characterize conjugated backbone conformation (chain rigidity, torsion, planarity, and short-range order) and relate these to the fundamental optical and electronic properties (electronic coupling, charge transport, etc.). This has left fundamental gaps in our knowledge of the most basic structure/property relationships within these systems, precluded the study of fundamental physical phenomena, and constrained the design and realization of new electronic and device functionalities. Thus, the major goal of this work is to use novel deuteration methodologies via systematic synthetic approaches, and neutron scattering techniques to comprehensively characterize the structural and dynamic properties of CPs in contrast-matching solvents. Our work would, for the first time, elucidate the relationship between backbone rigidity and macroscopic properties. They will also allow a rational formulation of design principles for next-generation CPs that are resilient to disorder through precise control of the delocalized electrons along the polymer backbone. Overall, this project will advance our understanding of the structure, dynamics, and fundamental physics of these materials, which is crucial for enabling the prediction, design, control, and manipulation of current and emerging material electronic properties.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Recent trends in all-organic polymer dielectrics for high-temperature electrostatic energy storage capacitors

Electrostatic energy storage (EES) capacitors are critical for renewable energy and high-power systems, driving the search for dielectric materials that combine superior electrical insulation, mechanical flexibility, low density, cost-effectiveness, and processability. Polymer-based dielectrics have emerged as leading candidates, particularly for high electric field applications. However, conventional polymers often fail to meet the demands of high-temperature environments due to increased electrical conductivity and reduced discharged energy density at elevated temperatures, resulting in energy loss and reduced performance. High glass transition temperature (T g) polymers show promise but require further optimization to enhance their energy storage capabilities under thermal and electrical stress. This review provides a comprehensive update on recent advancements in high-T g polymer-based dielectrics for EES capacitors, focusing on both intrinsic polymers and all-organic composites. It outlines key design principles, critical performance parameters, and innovative strategies—such as nanofiller doping, layered architectures, physical blending, and chemical crosslinking—to improve electrical, thermal, and mechanical properties. The review also highlights emerging trends, including the integration of machine learning algorithms to explore novel polymer structures and expand the chemical design space. By bridging the gap between academic research and industrial application, this review aims to accelerate the development of next-generation dielectric materials capable of balancing multiple performance metrics for high-temperature EES capacitors.

Xie, Zongliang↗
DOE OSTI2020

Bioinspiration in light harvesting and catalysis

Capturing and converting solar energy into fuels and feedstocks is a global challenge that spans numerous disciplines and fields of research. Billions of years of evolution have allowed natural organisms to hone strategies for harvesting light from the sun and storing energy in the form of carbon–carbon and carbon–hydrogen bonds. Photosynthetic antenna proteins capture solar photons and funnel photoexcitations to reaction centres with high yields, and enzymes catalyze multi-electron reactions, facilitating chemical transformations not yet efficiently implemented using artificially engineered catalysts. Researchers in renewable energy often look to nature to understand the mechanisms at work and, if possible, to explore their translation into artificial systems. Here, we review advances in bioinspiration across the fields of biological light harvesting and chemical energy conversion. We examine how multi-photon and multi-electron reactions in biology can inspire new methods in photoredox chemistry to achieve novel, selective and complex organic transformations; how carbonic-dehydrogenase-inspired design principles enable catalytic reactions such as the conversion of CO 2 into useful products such as fuels; and how concepts from photosynthetic antenna complexes and reaction centres can benefit artificial light-harvesting materials. We then consider areas in which bioinspiration could enable advances in the rational design of molecules and materials, the expansion of the synthetic capabilities of catalysts and the valorization of molecular building blocks. Here, we highlight the challenges that must be overcome to realize these advances and propose new directions that may use bioinspiration to achieve them.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Multi-scale physics of bipolar membranes in electrochemical processes

Bipolar membranes (BPMs) enable control of ion concentrations and fluxes in electrochemical cells suitable for a wide range of applications. Here, in this work, we present the multi-scale physics of BPMs in an electrochemical engineering context and articulate design principles to drive the development of advanced BPMs. The chemistry, structure, and physics of BPMs are illustrated and related to the thermodynamics, transport phenomena, and chemical kinetics that dictate ion and species fluxes and selectivity. These interactions give rise to emergent structure–property–performance relationships that yield design criteria for BPMs that achieve high permselectivity, durability, and voltaic efficiency. The resulting performance trade-offs for BPMs are presented in the context of emerging applications in energy conversion or storage, and environmental remediation. By connecting the fundamental physical phenomena in BPMs to device-level performance and engineering, we aim to facilitate the development of next-generation BPMs for sustainable electrochemical processes.

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

Mixed oxides as multi-functional reaction media for chemical looping catalysis

Over the past two decades, chemical looping combustion (CLC) has been extensively investigated as a promising means to produce electric power while generating a concentrated carbon dioxide stream for sequestration. We note that the chemical looping strategy can be extended well outside of combustion-based carbon capture. In fact, application of the chemical looping strategy in areas beyond combustion can result in somewhat unexpected energy and carbon dioxide savings without producing a concentrated CO 2 stream at all. Furthermore, it allows the looping-based technologies to tap into applications such as chemical production – a $\$$4 trillion per year industrial sector with high energy and carbon intensities. Here, the key resides in the design of effective oxygen carriers, also known as redox catalysts in the context of selective chemical conversion through chemical looping catalysis (CLCa). This contribution focuses on the design and applications of mixed oxides as multi-function reaction media in CLCa. Since typical mixed oxide oxygen carriers tend to be nonselective for hydrocarbon conversion, the first part of this article presents generalized design principles for surface modification of mixed oxides to improve their selectivity and catalytic activity. Applications of these redox catalysts in chemical looping – oxidative dehydrogenation (CL-ODH) of a variety of light alkanes and alkyl-benzenes are presented. This is followed with a discussion of computation assisted mixed oxide design based upon thermodynamic criteria. Finally, a few new directions for the chemical looping technologies are introduced.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1955

Adaptation of Combustion Principles to Aircraft Propulsion: Basic Considerations in the Combustion of Hydrocarbon Fuels with Air - Volume I

The report summarizes source material on combustion for flight-propulsion engineers. First, several chapters review fundamental processes such as fuel-air mixture preparation, gas flow and mixing, flammability and ignition, flame propagation in both homogenous and heterogenous media, flame stabilization, combustion oscillations, and smoke and carbon formation. The practical significance and the relation of these processes to theory are presented. A second series of chapters describes the observed performance and design problems of engine combustors of the principal types. An attempt is made to interpret performance in terms of the fundamental processes and theories previously reviewed. Third, the design of high-speed combustion systems is discussed. Combustor design principles that can be established from basic considerations and from experience with actual combustors are described. Finally, future requirements for aircraft engine combustion systems are examined.

THEORIES - COMBUSTION↗
DOE OSTI2023

Chiral Perovskite Nanoplatelets with Tunable Circularly Polarized Luminescence in the Strong Confinement Regime

Chiral perovskite nanocrystals have emerged as an interesting chiral excitonic platform that combines both structural flexibility and superior optoelectronic properties. Despite several recent demonstrations of optical activity in various chiral perovskite nanocrystals, efficient circularly polarized luminescence (CPL) with tunable energies remains a challenge. The chirality imprinting mechanism as a function of perovskite nanocrystal dimensionality remains elusive. Here, in this study, atomically thin inorganic perovskite nanoplatelets (NPLs) are synthesized with precise control of layer thickness and are functionalized by chiral surface ligands, serving as a unique platform to probe the chirality transfer mechanism at the organic/perovskite interface. It is found that chirality is successfully imprinted into mono-, bi-, and tri-layer inorganic perovskite NPLs, exhibiting tunable circular dichroism (CD) and CPL responses. However, chirality transfer decreases in thicker NPLs, resulting in decreased CD and CPL dissymmetry factors for thicker NPLs. Aided by large-scale first-principles calculations, it is proposed that chirality transfer is mainly mediated through a surface distortion rather than a hybridization of electronic states, giving rise to symmetry breaking in the perovskite lattice and spin-split conduction bands. The findings described here provide an in-depth understanding of chirality transfer and design principles for distorted-surface perovskites for chiral photonic applications.

36 MATERIALS SCIENCE↗
NASA NTRS1974

Stellar and solar X-ray polarimetry

Astronomical stellar and solar studies involving X-ray polarimetry are discussed along with the statistical limitations inherent in polarimeter measurements and the design principles of a number of polarimeter types. Attention is given to photoelectric polarimeters, secondary fluorescence X-ray polarimeters, Borrmann-effect polarimeters, circular polarization analyzers, gamma-ray polarimeters, and multilayer reflection polarimeters. Bragg crystal polarimeters are considered, taking into account the theory of the polarimeter operation, aspects of instrument design, and the occurrence of systematic errors. The design and the performance of a rocket and a satellite Thomson-scattering polarimeter are also examined.

Novick, R.↗
NASA NTRSDate not supplied

Probabilistic Approach to Assessing Capture System Performance Margin in Mars Sample Return's Capture, Containment, and Return System

In the aerospace industry, there are standard design principles and/or rule-of-thumb targets that define healthy levels of margins required at each developmental milestone for traditional metrics, such as mass, thermal, and power margins. When the technical resource is “non-traditional,” in the sense that guiding margin principles are non-existent, systems engineering processes are required to internally generate performance targets and methodologies to assess the system against the derived targets. This paper presents a probabilistic approach for assessing complex time-critical operations which applies global sensitivity analyses to identify input parameters that should drive the design. This approach is used to design a critical payload required for the Mars Sample Return campaign aiming at bringing back rock and atmospheric samples from Mars.

Performance Margins↗
DOE OSTI2026

The Cascade Effectiveness of 3-Terminal Tandem Photocathode Architectures as Applied to CO 2 Reduction

Cascade catalysis for photoelectrochemical CO 2 reduction (CO 2 R) decouples the overall reaction into sequential steps occurring on separately optimized catalysts (for example, Ag and Cu) between which an intermediate species such as CO is transferred. A 3-terminal tandem (3TT) photovoltaic architecture advantageously holds two different catalytic regions at different potentials under a single illumination source, but its overall efficiency is low. Using a stochastic reaction-diffusion model, we have examined 3TT photocathode design principles, focusing on the coupling of surface chemistry and transport of CO both inside the boundary layer and outward, into the bulk electrolyte. We find that ensuring that the lateral diffusion distance within the boundary layer is short compared to the boundary layer thickness and controlling bulk flow are key, with interdigitated designs showing an overall conversion efficiency improvement by 2 orders of magnitude compared to the side-by-side case without flow. These findings can be adapted for other cascaded architectures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1974

Advanced thermionic energy conversion

Basic analytical and experimental exploration was conducted on several types of advanced thermionic energy converters, and preliminary analysis was performed on systems utilizing advanced converter performance. The Pt--Nb cylindrical diode which exhibited a suppressed arc drop, as described in the preceding report, was reassembled and the existence of the postulated hydrid mode of operation was tentatively confirmed. Initial data obtained on ignited and unignited triode operation in the demountable cesium vapor system essentially confirmed the design principles developed in earlier work, with a few exceptions. Three specific advanced converter concepts were selected as candidates for concentrated basic study and for practical evaluation in fixed-configuration converters. Test vehicles and test stands for these converters and a unique controlled-atmosphere station for converter assembly and processing were designed, and procurement was initiated.

Britt, E. J.↗
DOE OSTI2020

Anion Association Strength as a Unifying Descriptor for the Reversibility of Divalent Metal Deposition in Nonaqueous Electrolytes

Developing next-generation battery chemistries that move beyond traditional Li-ion systems is critical to enabling transformative advances in electrified transportation and grid-level energy storage. Here, we provide the first evidence for common descriptors for improved reversibility of metal plating/stripping in nonaqueous electrolytes for multivalent ion batteries. Focusing first on the specific role of chloride (Cl – ) in promoting electrochemical reversibility in multivalent systems, rotating disk (RDE) and ring-disk electrode (RRDE) investigations were performed utilizing a variety of divalent cations (Mg 2+ , Zn 2+ , and Cu 2+ ) and the bis-(trifluoromethane sulfonyl) imide (TFSI – ) anion. By introducing varying concentrations of Cl – , a cooperative effect is observed between TFSI – and Cl – that yields the more reversible behavior of mixed electrolytes relative to electrolytes containing only TFSI – . This effect is shown to be general for Mg, Zn, and Cu electrodeposition, and mechanistic understanding of the role of Cl – in improving reversibility of TFSI-based electrolytes is obtained through the combination of R(R)DE experimental results and density functional theory (DFT) evaluation of the redox activity and thermodynamic stability of various TFSI- and Cl-based solution complexes of metal ions. The cooperative anion effect is further generalized to other mixed-anion systems, where systematic variations in anion association strength predicted from DFT (i.e., Cl – > OTf – ≈ TFSI – > BF 4 – > PF 6 – ) yield corresponding trends in redox potentials and improvements of ≥200 mV in the reversibility of metal deposition/dissolution. These results identify anion association strength as a common descriptor for the reversibility of divalent metal anodes and suggest a set of general design principles for developing new electrolytes with improved activity and stability.

25 ENERGY STORAGE↗
DOE OSTI2022

Applying ALARA Principles in the Design of New Radiological Facilities

The application of ALARA (As Low As Reasonably Achievable) principles to the design of new radiological facilities at Argonne National Laboratory provides a consistent radiation safety basis for future facility operations. The Department of Energy Rule 10 CFR 835 specifies design objectives to be adopted during the design of new facilities for controlling personal radiation exposure. One is to keep exposure levels below 20% of the applicable standards in 10 CFR 835.202. For a radiation worker 20% of the standard corresponds to 5 µSv hr -1 for a 2,000 hour work year. For a member of the public the DOE design objective corresponds to 0.2 mSv in a calendar year. For a new facility worst case radionuclides and their source strengths are chosen. Local shielding is specified to reduce exposure rates to less than 50 µSv hr -1 at 30 cm from the shielding. The current version MCNP6 of the Los Alamos radiation shielding computer program MCNP is then used to calculate the exposure rates elsewhere. Design modifications are made to meet the criteria. The calculations and resulting facility design modifications are discussed for two new radiological facilities.

61 RADIATION PROTECTION AND DOSIMETRY↗