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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Quantum Dynamics at Scale: Ultrafast Control of Emergent Functional Materials

Confluence of extreme-scale quantum dynamics simulations (i.e. quantum@scale) and cutting-edge x-ray free-electron laser experiments are revolutionizing materials science. An archetypal example is the exciting concept of using picosecond light pulses to control emergent material properties on demand in atomically-thin layered materials. This paper describes efforts to scale our quantum molecular dynamics engine toward the United States' first exaflop/s computer, under an Aurora Early Science Program project named "Metascalable layered material genome". Key algorithmic and computing techniques incorporated are: (1) globally-scalable and locally-fast solvers within a linear-scaling divide-conquer-recombine algorithmic framework; (2) algebraic `BLASification' of computational kernels; and (3) data alignment and loop restructuring, along with register and cache blocking, for enhanced vectorization and efficient memory access. The resulting weak-scaling parallel efficiency was 0.93 on 131,072 Intel Xeon Phi cores for a 56.6 million atom (or 169 million valence-electron) system, whereas the various code transformations achieved 5-fold speedup. The optimized simulation engine allowed us for the first time to establish a significant effect of substrate on the dynamics of layered material upon electronic excitation.

Algebraic BLASification↗
DOE OSTI2022

Core-Shell Heterostructures as Functional Materials for Solid Oxide Fuel Cell (SOFC) Electrodes

The principal objective of this project was to synthesize core-shell heterostructures for solid oxide fuel cell cathodes using a molten salt solvent. In doing so, the main goals were split into a) to elucidate and understand the influence of molten salt chemistries to expeditiously synthesize perovskite type oxides for solid oxide fuel cells, b) provide a chemical framework for future molten salt syntheses of energy relevant ceramic materials, c) demonstrate and investigate the required parameters for the optimal core-shell synthesis and yield of La 0.6 Sr 0.4 Co 0.2 Fe 0.8 O 3 (LSCF) – La 0.8 Sr 0.2 MnO 3 (shell), and d) demonstrate improved cathode performance of core-shell LSCF-LSM compared to an LSCF cathode on symmetric cells. The results clearly show that a) the influence of the molten salt cation outweighs the anion in regards to product stoichiometry, b) molten salts should be tailored to balance cationic and anionic acidity for high product yield, c) high yield of core-shell nanoparticles can be achieved by optimal mass ratio between core to shell, dwell time in the salt, size ratio between core to shell, and mass ratio between overall powder to salt, and d) the core-shell LSCF-LSM cathodes have lower polarization resistances than LSCF at higher temperatures. More work is required to optimize core-shell cathode performance at lower temperatures. However, this work thus provided justification for using the molten salt synthesis for SOFC cathodes and provided insights into future material modifications for improved performance.

08 HYDROGEN↗
DOE OSTI2023

Design of functional materials based on new principles of disorder

The main goal of the project for many years was to study and understand the jamming transition and the properties of the marginally jammed state, and to apply that understanding to real systems, including atomic, molecular, metallic and polymeric glasses, colloidal suspensions, granular materials, foams and emulsions, as well as the dynamics of systems driven away from the static jammed state by applying temperature or strain. As we gained greater insight into the jamming problem, we applied it to other big problems that had not previously been recognized as being related to jamming, such as memory formation, metamaterials design and learning.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Templating Functional Materials Using Self-Assembled Block Copolymer Thin-Film for Nanodevices

The nanomorphologies and nanoarchitectures that can be synthesized using block copolymer (BCP) thin-film self-assembly have inspired a variety of new applications, which offer various advantages, such as, small device footprint, low operational power and enhanced device performance. Imperative for these applications, however, is the ability to transform these small polymeric patterns into useful inorganic structures. BCP-templated inorganic nanostructures have shown the potential for use as active materials in various electronic device applications, including, field-effect transistors, photodetectors, gas sensors and many more. This article reviews various strategies that have been implemented in the past decade to fabricate devices at nanoscale using block copolymer thin films.

Subramanian, Ashwanth↗
NASA NTRS2015

Ames Infusion Stories for NASA Annual Technology Report: Development of an Ablative 3D Quartz / Cyanate Ester Composite Multi-Functional Material for the Orion Spacecraft Compression Pad

Vehicles re-entering Earth's atmosphere require protection from the heat of atmospheric friction. The Orion Multi-Purpose Crew Vehicle (MPCV) has more demanding thermal protection system (TPS) requirements than the Low Earth Orbit (LEO) missions, especially in regions where the structural load passes through. The use of 2-dimensional laminate materials along with a metal insert, used in EFT1 flight test for the compression pad region, are deemed adequate but cannot be extended for Lunar return missions.

Smith, Brandon↗
DOE OSTI2018

Improving CO2 capture performance by incorporating functionalized materials in porous polymer networks

The Zhou group has developed a novel PPN based CO2 capture sorbent based on a melamine-formaldehyde resin. By incorporating an alkylamine within the basic framework we can achieve uptakes in excess of 10%wt. We have developed an alternative method of improving the cycling capacity of these PPN systems through the incorporation of dopant molecules. The dopant molecule, cyanuric acid, results in a material that only loses 4% of its uptake capacity over 30 cycles as opposed to a 20% loss without the dopant.

porous polymer network, alkylamines, post-combusti↗