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Results for “synthetic chemistry methodology”

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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543 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Thermal Reservoir Networks for Modularly Expandable Thermal Microgrids

The Department of Defense (DoD) faces the substantial challenge of cost-effectively retrofitting one to two installations per month, each comprising approximately 1,000 buildings, to improve resilience, reduce energy consumption, and enhance energy supply security. Achieving these objectives requires optimal system selection and effective risk mitigation during system integration. To address this need, we introduce Platform-Based Design (PBD), a structured, hierarchical methodology adapted from other industrial sectors to the domain of energy system retrofits. We demonstrate the effectiveness of PBD through a techno-economic feasibility study comparing geothermal-coupled thermal energy networks (TENs) with conventional energy systems for heating, cooling, and powering 17 buildings at Joint Base Andrews (JBA) in Maryland. Our analysis illustrates that the PBD approach enables rigorous, data-driven, sequential decision making, resulting in a family of Pareto-optimal systems, among which the TEN emerged as the most promising solution. The selected TEN design integrates geothermal borefields, heat recovery heat pumps, photovoltaic (PV) arrays, and battery storage. Compared to the baseline system – gas heating combined with air-source chillers – the proposed TEN reduces annual imported energy by 74% and peak electricity demand by 45%, achieves a levelized cost of energy of $\$0.210$/kWh, and substantially enhances resilience. Life-cycle costs increase by approximately 6%, and initial investment costs are about 2.5 times higher than the baseline. However, if central plant infrastructure, district loops, and utility-scale PV and battery systems are privately funded and operated, the initial investment would fall below the baseline system cost. Critical to achieving these significant performance improvements were detailed nonlinear dynamic simulations coupling geothermal heat transfer, energy system operation, and realistic feedback control logic. These simulations identified essential design modifications and control strategy refinements that substantially reduced energy use, peak demand, and compressor shortcycling, thereby improving durability and reliability—issues that would have been significantly more expensive to resolve during operation. Additionally, the verification step highlighted sensitivities to key design parameters that could reduce initial investment by approximately $\$2$ million and reduce annual life-cycle costs more than $\$300,000$. We recommend adopting the PBD methodology for future feasibility studies and TEN pilot projects to gain valuable operational experience. Furthermore, we recommend that DoD invest in transferring and scaling the PBD methodology to other installations. This entails developing standardized computational frameworks and component libraries as well as training industry in conducting PBD. Such investments would enable rapid, robust, reliable, and cost-effective retrofits, supporting DoD’s ambitious energy system modernization goals.

Wetter, Michael [Lawrence Berkeley National Labora↗
NASA NTRS1990

Laboratory Investigations: Low Earth Orbit Environment Chemistry With Spacecraft Surfaces

Long-term space operations that require exposure of material to the low earth orbit (LEO) environment must take into account the effects of this highly oxidative atmosphere on material properties and the possible contamination of the spacecraft surroundings. Ground-based laboratory experiments at Los Alamos using a newly developed hyperthermal atomic oxygen (AO) source have shown that not only are hydrocarbon based materials effected but that inorganic materials such as MoS2 are also oxidized and that thin protective coatings such as Al2O3 can be breached, producing oxidation of the underlying substrate material. Gas-phase reaction products, such as SO2 from oxidation of MoS2 and CO and CO2 from hydrocarbon materials, have been detected and have consequences in terms of spacecraft contamination. Energy loss through gas-surface collisions causing spacecraft drag has been measured for a few select surfaces and has been found to be highly dependent on the surface reactivity.

Jon B Cross↗
DOE OSTI2026

The impact of chemistry on anion migration in bixbyite-structured lanthanide oxides

This manuscript describes atomistic calculations of oxygen vacancy and interstitial migration in bixbyite structured lanthanide oxides. We examine two types of compounds, one in which only one type of lanthanide cation is present and a second class in which two lanthanides are present in a 3:1 ratio as dictated by the symmetry of the bixbyite crystal structure. Using temperature accelerated dynamics and the nudged elastic band method, we quantify the role of chemistry on the energy barriers for the most important pathways for both vacancy and interstitial migration. We then analyze the impact of these variations on the overall diffusivity of each defect, quantifying the contribution of each pathway using the theory of kinosons. We find that vacancy mobility can vary by as much as three orders of magnitude through changes in chemistry at 500 K. Changes in interstitial mobility are more modest but can still vary by an order of magnitude. This points to the ability to tune the mass transport characteristics of these compounds through appropriate choices in chemistry. We have also included supplementary information containing the atomic structures of the relevant pathways.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Dynamic Diketoenamine Crosslinking Unlocks Vinyl Polymer Vitrimers From β ‐Triketone Chemistry

Covalent adaptable networks (CANs) offer a compelling strategy to unite the mechanical robustness of thermosets with the reprocessability of thermoplastics, yet achieving simultaneous durability, processability, and true recyclability remains challenging. We introduce diketoenamine (DKE) vitrimers derived from β-triketone methacrylate monomers and demonstrate how rational monomer design dictates network processability, viscoelasticity, and recyclability. By systematically varying the spacer length between the β-triketone (TK) moiety and the polymer backbone, we identify a key structure–property relationship that dictates vitrimer behavior. Networks bearing TK pendants minimally displaced from the backbone suppress creep but exhibit limited stress relaxation, whereas extended spacers yield lower glass transition temperatures, higher effective crosslink densities, and efficient stress dissipation, enabling optical transparency and reprocessability. Extending this platform to ultra-high molecular-weight prepolymers introduces physical entanglements as secondary crosslinks, further enhancing dimensional stability without compromising processability. Both mechanical and chemical recycling validate the closed-loop circularity of these materials. Furthermore, these results establish TK methacrylates as a versatile platform for designing high-performance vitrimers that integrate durability, reprocessability, and true closed-loop recyclability.

closed-loop recyclability↗
NASA NTRS2017

Modeling for Battery Prognostics

For any battery-powered vehicles (be it unmanned aerial vehicles, small passenger aircraft, or assets in exoplanetary operations) to operate at maximum efficiency and reliability, it is critical to monitor battery health as well performance and to predict end of discharge (EOD) and end of useful life (EOL). To fulfil these needs, it is important to capture the battery's inherent characteristics as well as operational knowledge in the form of models that can be used by monitoring, diagnostic, and prognostic algorithms. Several battery modeling methodologies have been developed in last few years as the understanding of underlying electrochemical mechanics has been advancing. The models can generally be classified as empirical models, electrochemical engineering models, multi-physics models, and molecular/atomist. Empirical models are based on fitting certain functions to past experimental data, without making use of any physicochemical principles. Electrical circuit equivalent models are an example of such empirical models. Electrochemical engineering models are typically continuum models that include electrochemical kinetics and transport phenomena. Each model has its advantages and disadvantages. The former type of model has the advantage of being computationally efficient, but has limited accuracy and robustness, due to the approximations used in developed model, and as a result of such approximations, cannot represent aging well. The latter type of model has the advantage of being very accurate, but is often computationally inefficient, having to solve complex sets of partial differential equations, and thus not suited well for online prognostic applications. In addition both multi-physics and atomist models are computationally expensive hence are even less suited to online application An electrochemistry-based model of Li-ion batteries has been developed, that captures crucial electrochemical processes, captures effects of aging, is computationally efficient, and is of suitable accuracy for reliable EOD prediction in a variety of operational profiles. The model can be considered an electrochemical engineering model, but unlike most such models found in the literature, certain approximations are done that allow to retain computational efficiency for online implementation of the model. Although the focus here is on Li-ion batteries, the model is quite general and can be applied to different chemistries through a change of model parameter values. Progress on model development, providing model validation results and EOD prediction results is being presented.

Prognostics↗
DOE OSTI2024

Intake runner for gaseous fuel engine, system, and method

A gaseous fuel engine system includes a hydrogen fuel supply, an engine housing having an intake port extending to a cylinder, and an intake runner. The intake runner includes a valve mount attached to a conduit and having a valve mounting face, and a gaseous fuel admission valve is mounted upon the valve mounting face. A hydrogen fuel passage extends from the valve mount through the conduit and is oriented angularly to at least one of a clamping face of the intake runner or the valve mounting face. Related apparatus and methodology is also disclosed.

Singh, Jaswinder↗
DOE OSTI2023

Surface analysis insight note: Illustrating the effect of adventitious contamination on Pt photoemission peak intensities

Adventitious carbon contaminations are not only omnipresent and used for charge referencing of XPS spectra but also can alter the apparent presence of the element peaks that span over the large spectral window of binding energies. This Insight note describes the effect of an adventitious contamination layer on Pt and presents, in brief, the approach whereby the component spectra are derived for ion beam cleaned Pt samples that can then utilize linear mathematics to peak fit said spectra thus quantifying the amount of each component including that assigned to the contamination itself of Pt metal.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗