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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.
NestedAE: interpretable nested autoencoders for multi-scale materials characterization
The multi-scale features and latent space are connected by a nested autoencoder.
Interface engineering of lithium metal anodes via atomic and molecular layer deposition
Atomic and molecular layer deposition (ALD and MLD) are two promising tools for practicing interface engineering of lithium metal anodes precisely.
Investigation of a Few Noble Metal Oxides with 17 O Solid-State NMR Spectroscopy
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Li 2 FeCl 4 as a Cost-Effective and Durable Cathode for Solid-State Li-Ion Batteries
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Accelerating and Enhancing Thermodynamic Simulations of Electrochemical Interfaces
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A Bayesian method for selecting data points for thermodynamic modeling of off-stoichiometric metal oxides
A novel Bayesian approach significantly accelerates data collection for metal oxide reduction/re-oxidation thermodynamic fitting.
Role of Fe Impurity Reactions in the Electrochemical Properties of MgFeB 2 O 5
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Activation of robust bonds by carbonyl complexes of Mn, Fe and Co
Historic discoveries and recent advances in activation of strong C–H, C–F, and C–O bonds using carbonyl complexes of Mn, Fe, and Co are reviewed.
Enhanced thermal response of 3D-printed bilayer hydrogels via nanoclay incorporation
Nanoclay enhances the actuation of thermally-responsive 3D-printed hydrogel bilayers.