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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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NASA NTRS2014

Low Energy Nuclear Reaction Aircraft- 2013 ARMD Seedling Fund Phase I Project

This report serves as the final written documentation for the Aeronautic Research Mission Directorate (ARMD) Seedling Fund's Low Energy Nuclear Reaction (LENR) Aircraft Phase I project. The findings presented include propulsion system concepts, synergistic missions, and aircraft concepts. LENR is a form of nuclear energy that potentially has over 4,000 times the energy density of chemical energy sources. It is not expected to have any harmful emissions or radiation which makes it extremely appealing. There is a lot of interest in LENR, but there are no proven theories. This report does not explore the feasibility of LENR. Instead, it assumes that a working system is available. A design space exploration shows that LENR can enable long range and high speed missions. Six propulsion concepts, six missions, and four aircraft concepts are presented. This report also includes discussion of several issues and concerns that were uncovered during the study and potential research areas to infuse LENR aircraft into NASA's aeronautics research.

Wells, Douglas P.↗
NASA NTRS2014

The Application of LENR to Synergistic Mission Capabilities

This paper presents an overview of several missions that exploit the capabilities of a Low Energy Nuclear Reaction (LENR) aircraft propulsion system. LENR is a form of nuclear energy and potentially has over 4,000 times the energy density of chemical energy sources. It does not have any harmful emissions or radiation which makes it extremely appealing. The global reliance on crude oil for aircraft energy creates the opportunity for a revolutionary change with LENR. LENR will impact aircraft performance capabilities, military capabilities, the environment, the economy, and society. Although there is a lot of interest in LENR, there is no proven theory that explains it. Some of the technical challenges are thermal runaway and start-up time. This paper does not explore the feasibility of LENR and assumes that a system is available. A non-dimensional aircraft mass (NAM) ratio diagram is used to explore the aircraft system design space. The NAM ratio diagram shows that LENR can enable long range and high speed missions. The design space exploration led to the conclusion that LENR aircraft would be well suited for high altitude long endurance (HALE) missions, including communications relay and scientific missions for hurricane tracking and other weather phenomena, military intelligence, surveillance, and reconnaissance (ISR) and airspace denial missions, supersonic passenger transport aircraft, and international cargo transport. This paper describes six of those missions.

Wells, Douglas P.↗
NASA NTRS1984

Past developments and the future of nickel electrode cell technology

The nickel hydroxide electrode has evolved over nearly 100 years from the pocket electrode structure through to the present design of a light weight, porous, plaque structure. Before discussing the historical aspects, it would be helpful to point out that there are basically two parts to the electrode: the active material and the current (electron) collector. Together they provide the essential properties for storing and converting the chemical energy into electrical energy and vice versa. The electrical energy is stored in the nickel hydroxide active material during charge, in which the electrode is oxidized. The chemical energy is converted back to electrical energy during discharge. The active material is itself initially non-conductive. Therefore it must be housed in a high conductivity metallic structure which serves as the current collector. This is, in turn, connected to another high conductivity metallic structure called the terminal.

Halpert, G.↗
DOE OSTI2022

Hydrated Anions: From Clusters to Bulk Solution with Quasi-Chemical Theory

The interactions of hydrated ions with molecular and macromolecular solution and interface partners are strong on a chemical energy scale. Here we recount the foremost ab initio theory for the evaluation of the hydration free energies of ions, namely, quasi-chemical theory (QCT). We focus on anions, particularly halides but also the hydroxide anion, because they have been outstanding challenges for all theories. For example, this work supports understanding the high selectivity for F – over Cl – in fluoride-selective ion channels despite the identical charge and the size similarity of these ions. QCT is built by the identification of inner-shell clusters, separate treatment of those clusters, and then the integration of those results into the broader-scale solution environment. Recent work has focused on a close comparison with mass-spectrometric measurements of ion-hydration equilibria. We delineate how ab initio molecular dynamics (AIMD) calculations on ion-hydration clusters, elementary statistical thermodynamics, and electronic structure calculations on cluster structures sampled from the AIMD calculations obtain just the free energies extracted from the cluster experiments. That theory–experiment comparison has not been attempted before the work discussed here, but the agreement is excellent with moderate computational effort. This agreement reinforces both theory and experiment and provides a numerically accurate inner-shell contribution to QCT. The inner-shell complexes involving heavier halides display strikingly asymmetric hydration clusters. Asymmetric hydration structures can be problematic for the evaluation of the QCT outer-shell contribution with the polarizable continuum model (PCM). Nevertheless, QCT provides a favorable setting for the exploitation of PCM when the inner-shell material shields the ion from the outer solution environment. For the more asymmetrically hydrated, and thus less effectively shielded, heavier halide ions clustered with waters, the PCM is less satisfactory. We therefore investigate an inverse procedure in which the inner-shell structures are sampled from readily available AIMD calculations on the bulk solutions. This inverse procedure is a remarkable improvement; our final results are in close agreement with a standard tabulation of hydration free energies, and the final composite results are independent of the coordination number on the chemical energy scale of relevance, as they should be. Finally, a comparison of anion hydration structure in clusters and bulk solutions from AIMD simulations emphasize some differences: the asymmetries of bulk solution inner-shell structures are moderated compared with clusters but are still present, and inner hydration shells fill to slightly higher average coordination numbers in bulk solution than in clusters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Improving bamboo’s fuel and storage properties with a net energy export through torrefaction paired with catalytic oxidation

Using torrefied char, or biocoal, as solid fuel provides an opportunity to introduce a sustainable feedstock into the energy market. The goals of this study were to investigate how torrefaction improves the energy content and the grindability of a Malaysian bamboo along with understanding the potential for integrated energy recovery from torrefaction gases. The feedstock was torrefied at 250–290 °C for 1 h and the combustion characteristics and grindability of the solid products along with the composition of torrefied gas species were measured. The results showed a beneficial increase in elemental carbon increased from 47 to 63 wt% at 290 °C torrefaction, reflecting an increase in higher heating value from 17.8 to 25.6 MJ/kg. The combustion behavior of all the products appeared to show three distinct combustion zones; however, torrefaction severity leading to higher combustion temperature and time as the fixed carbon augmented with the increase of torrefaction temperature. This increase in severity also lead to more friable and grindable material, and the 290 °C condition required a factor of 2.7 less hold-up time in the mill compared to the raw bamboo, and a factor of 8.5 less energy (938 and 111 kWh/tonne respectively). Through analysis of the gas and volatile formation, a case study showed that catalytic oxidation can convert nearly 100% of the embodied chemical energy into usable thermal energy. These experimental findings were scaled to a 100,000 tonne/y capacity torrefaction plant and in the moderate case of 270 °C operating temperature, the plant has 1.25 GJ/tonne excess energy beyond what the process needs.

09 BIOMASS FUELS↗
NASA NTRS2019

Powering OSCAR

Recycling waste has been an issue on Earth for decades. The OSCAR project seeks to find ways to make sure that it does not become an issue in space. The main focus of OSCAR is the combustion of waste and reclamation of gaseous products in microgravity. The first phase of testing relies on a ground rig that operates both under normal (Earth) gravity and in drop tower tests that briefly simulate a microgravity environment. In the second phase, a test will be performed during a suborbital flight were the experiment will be carried out in microgravity. Throughout the spring term, interns have played an integral part in continuing the progress made by the project. They performed work in upgrading the electrical and mechanical systems that make up OSCAR. They made multiple improvements to the test rig's operating software to improve readability and usability. They prepared and edited documents that were vital to the engineering process. And, they were responsible for performing lab tests and refining the lab operations document and procedure. The interns were a big help in maintaining the rigorous test schedule. OSCAR, which stands for Orbital Syngas Commodity Augmentation Reactor, is to find a way to turn astronaut waste into chemical energy. The two parts of this are important: finding a way to dispose of waste generated in space, and seeing if there is a way to recycle that waste into chemical energy. The importance of the disposal aspect is that there is currently no way to dispose of, or recycle, waste that is created in space other than jettisoning it (which is what the ISS does via empty supply capsules). As manned missions go deeper into space, that method will no longer be viable, as a craft would essentially be littering the space and planets that they visit. Energy reclamation is also important because of the high monetary and spatial costs of sending supplies on space missions. Every little bit extra that can be reused out of what is sent can save room and funds for other supplies. The facet of this problem that the OSCAR project is focusing on is how to combust waste in zero gravity. Combustion in the presence of gravity is one of those things that is taken for granted. When something burns on Earth, the flames rise above the fuel as oxygen flows from underneath. In microgravity, the flames surround the object completely, which restricts the amount of oxygen that can reach the fuel, and retards the combustion. OSCAR uses a vortex reaction chamber to counter this phenomenon. The OSCAR test rig will eventually be tested on a suborbital flight to see if it is an effective solution to the issue in real-world conditions. Currently, there is a prototype test rig that is fully functional. This rig has been previously tested in a 2 second drop test at Glenn Research Center’s (GRC) Zero Gravity Facility (ZGF). (The free-fall conditions of the drop mimic microgravity, if only for a brief period of time). This session’s focus was on upgrading the test rig and software, updating the paperwork, performing additional lab tests, and readying the rig for the five second drop test, again at GRC. II. Upgrades The state of the testing rig at the start of the session was in between its configurations for the two second drop tower and the five second drop tower. The rig needed upgrades to address various insufficiencies that either were discovered during the two second campaign or were a direct result of the differences between the two drop tower setups. The main differences that had to be handled were the increase in shock loads from 30g to 65g, a difference in drop indicating signal (on the falling edge of a pulse instead of a change from high to low), and the ambient pressure of the test apparatus (the two second tower dropped the rig in atmosphere, while the five second tower drops in vacuum).

Cauvel, Thomas↗
DOE OSTI2025

Machine Learning-Accelerated First-Principles Molecular Dynamics Explains Anomalous Lattice Thermal Expansion in BaZr 0.78 Y 0.22 O 3-δ

Fuel cells are a vital clean energy technology that converts chemical energy directly into electricity with high efficiency, making them a cornerstone of a sustainable energy future. Herein we investigate the thermal and chemical lattice expansion behavior of hydrated BaZr 0.78 Y 0.22 O 3-δ using machine learning-accelerated ab initio molecular dynamics simulations. Here, our results reproduce the experimentally observed non-monotonic and anomalous temperature dependence of lattice expansion, which we attribute to the competing effects of thermal expansion and dehydration—two mechanisms that influence the lattice expansion in opposite directions. The importance of this work lies in its detailed demonstration of how advanced computational techniques can accurately capture complex environmental effects, providing a valuable framework for modeling similar phenomena in a variety of material systems and applications.

Proton conducting fuel cell↗
DOE OSTI2024

Actuating Liquid Crystals Rapidly and Reversibly by Using Chemical Catalysis

Abstract Microtubules and catalytic motor proteins underlie the microscale actuation of living materials, and they have been used in reconstituted systems to harness chemical energy to drive new states of organization of soft matter (e.g., liquid crystals (LCs)). Such materials, however, are fragile and challenging to translate to technological contexts. Rapid (sub‐second) and reversible changes in the orientations of LCs at room temperature using reactions between gaseous hydrogen and oxygen that are catalyzed by Pd/Au surfaces are reported. Surface chemical analysis and computational chemistry studies confirm that dissociative adsorption of H 2 on the Pd/Au films reduces preadsorbed O and generates 1 ML of adsorbed H, driving nitrile‐containing LCs from a perpendicular to a planar orientation. Subsequent exposure to O 2 leads to oxidation of the adsorbed H, reformation of adsorbed O on the Pd/Au surface, and a return of the LC to its initial orientation. The roles of surface composition and reaction kinetics in determining the LC dynamics are described along with a proof‐of‐concept demonstration of microactuation of beads. These results provide fresh ideas for utilizing chemical energy and catalysis to reversibly actuate functional LCs on the microscale.

Chemistry↗
DOE OSTI2023

DeePKS-kit: A package for developing machine learning-based chemically accurate energy and density functional models

We introduce DeePKS-kit, an open-source software package for developing machine learning based energy and density functional models. DeePKS-kit is interfaced with PyTorch, an open-source machine learning library, and PySCF, an ab initio computational chemistry program that provides simple and customized tools for developing quantum chemistry codes. It supports the DeePHF and DeePKS methods. In addition to explaining the details in the methodology and the software, we also provide an example of developing a chemically accurate model for water clusters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Recent advances in chemical recycling and upcycling of plastic waste into valuable materials, chemicals, and energy: a comprehensive review

The global plastic waste crisis has increased in severity in recent years: annual plastic production is projected to reach 500 million metric tons by 2025, and plastic waste accumulation is expected to surpass 12 billion metric tons. Despite these growing volumes, only ∼9% of plastic waste is currently recycled; the majority is either landfilled, incinerated, or mismanaged, contributing to escalating greenhouse gas emissions—from 1.7 Gt carbon dioxide equivalent (CO 2 -eq.) in 2015 to an estimated 6.5 Gt CO 2 -eq. by 2050—and physical environmental pollution. This review provides a comprehensive overview of advanced plastic upcycling strategies to address this issue and recover value from diverse plastic waste streams. Recent developments in solvent-based dissolution, chemical depolymerization, and thermochemical conversions are examined for major plastic types, including polyolefins, polycondensation polymers, and PVC. Underlying reaction pathways, catalyst designs, and processing parameters that govern product selectivity, efficiency, and conversion yields are discussed in depth. Emerging techniques such as microwave-assisted depolymerization, tandem catalysis, and co-processing approaches are highlighted for their potential to enhance efficiency under milder conditions. Emphasis is also placed on the production of high-value products such as monomers, naphtha-range hydrocarbons, and syngas, and discussion is provided on catalyst stability, contaminant removal, scalability, life cycle effects on the environment, and technoeconomic viability. Finally, the review outlines future research directions focused on catalyst innovation, integrated process design, supportive policy frameworks, and interdisciplinary collaboration. All recommendations are aimed at accelerating large-scale implementation of plastic upcycling technologies and advancing the global circular plastics economy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Preface: special issues on photosystem II

Here, the appearance of oxygenic photosynthesis 3–4 billion years ago is arguably one of the most important evolutionary developments which radically transformed both the biotic and abiotic landscapes of Earth. The presence of molecular oxygen enabled the evolution of complex lifeforms requiring large amounts of chemical energy which could only be produced by aerobic respiration. Additionally, molecular oxygen remodeled the geochemistry of the planet during its transition from a reducing to an oxidizing atmosphere during the Great Oxidation Event. Central to these processes is Photosystem II (PS II), the light energy-driven, water-plastoquinone oxidoreductase which initially evolved in cyanobacteria and subsequently was incorporated, along with Photosystem I (PS I), the cytochrome b 6 f complex and the Ndh complex, into all algae and higher plants by the process of endosymbiosis. This membrane protein complex releases molecular oxygen and protons as the byproducts of water splitting and produces plastoquinol, which provides reducing equivalents that are used sequentially by the cytochrome b 6 /f complex, PS I, and ultimately, as NADPH + H + , by the Calvin–Benson–Bassham cycle. Additionally, the protons released by PS II (and those pumped by the cytochrome b 6 /f complex and the NDH complex (during cyclic electron transfer)) form the proton motive force that drives ATP synthesis via the ATP Synthase, thus providing the chemical energy source for carbon fixation.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1962

A Survey and Evaluation of High Energy Liquid Chemical Propulsion Systems: Propellant Selection Criteria for Space Missions - Part 1

This report presents the results of a study to develop a procedure for evaluating liquid propellants in order (a) to select the most appropriate propellant (from among those under development) for each of several applications on each of the various missions in the NASA program, or (b) to select new propellants (from among those being proposed) for initiation or continuation of research and development. The analysis begins with a consideration of requirements--either for the specific application or for the various classes of applications. The known characteristics of the propellant or propellants to be evaluated are then put into a convenient form for evaluation. The next step is to determine whether or not there are requirements that simply cannot be met by the propellant. If the propellant passes this test, an optimum vehicle configuration using the propellant (and meeting all requirements) is estimated. (The configuration should be optimized with respect to the total resource consumption for all aspects of the mission, including R&D, production, logistics, and operation.) The total resource consumption for this configuration is then compared with that for similar configurations using other propellants (and meeting all requirements equally well). If all factors have been properly taken into account, this comparison of resource consumption will complete the evaluation. Such an evaluation may be performed several times, in increasing detail and with correspondingly increasing accuracy, as an R&D program proceeds, and the accuracy of the data as well as the cost of the next step in the program increase. The procedure is superior to those in common use in that it minimizes both the amount of analytical work and the number of points at which subjective value judgments are made.

LIQUID PROPELLANT↗
DOE OSTI2024

PigmentHunter: A point-and-click application for automated chlorophyll-protein simulations

Chlorophyll proteins (CPs) are the workhorses of biological photosynthesis, working together to absorb solar energy, transfer it to chemically active reaction centers, and control the charge-separation process that drives its storage as chemical energy. Yet predicting CP optical and electronic properties remains a serious challenge, driven by the computational difficulty of treating large, electronically coupled molecular pigments embedded in a dynamically structured protein environment. To address this challenge, we introduce here an analysis tool called PigmentHunter, which automates the process of preparing CP structures for molecular dynamics (MD), running short MD simulations on the nanoHUB.org science gateway, and then using electrostatic and steric analysis routines to predict optical absorption, fluorescence, and circular dichroism spectra within a Frenkel exciton model. Inter-pigment couplings are evaluated using point-dipole or transition-charge coupling models, while site energies can be estimated using both electrostatic and ring-deformation approaches. The package is built in a Jupyter Notebook environment, with a point-and-click interface that can be used either to manually prepare individual structures or to batch-process many structures at once. Here, we illustrate PigmentHunter’s capabilities with example simulations on spectral line shapes in the light harvesting 2 complex, site energies in the Fenna–Matthews–Olson protein, and ring deformation in photosystems I and II.

14 SOLAR ENERGY↗