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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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Performing Hazard Analyses and Setting Triggers for Reevaluation in Lab-Scale Chemical Reactions
Not Available
Insight into SEI Growth in Li-Ion Batteries using Molecular Dynamics and Accelerated Chemical Reactions
The performance of lithium-ion batteries (LIB) using organic electrolytes strongly depends on the formation of a stable solid electrolyte interphase (SEI) film. Elucidating the dynamic evolution and spatial composition of the SEI can be very useful to study the stability of SEI components and help optimize the formation cycles of LIB. We propose a classical molecular dynamics simulation protocol for predicting the first stages of SEI formation using a reaction method involving the decomposition of EC and LiPF 6 molecules in the electrolyte. We accelerate the formation of SEI components near the anode surface by increasing the probability of reactions, implemented through a geometry matching scheme, followed by a force-field reconfiguration. We observe the formation of gases (C 2 H 4 ), inorganic (Li 2 CO 3 and LiF) and organic (LEDC) components. Finally, this protocol shows promise to be able to evaluate the effects of varying electrolyte compositions and additives on SEI layer structure and composition.
Chemical Reactions in Imperfect Cavities: Enhancement, Suppression, and Resonance
Not provided.
A critical analysis of electrospray techniques for the determination of accelerated rates and mechanisms of chemical reactions in droplets
The application of Electrospray and Electrosonic Spray Ionization Mass Spectrometry (ESI-MS and ESSI-MS) to study accelerated reaction kinetics in droplets is examined using numerical models, new experimental data, and prior literature.
Capturing Ultrafast Electron Driven Chemical Reactions in Molecules
The goals of this project are to develop experimental tools to investigate the dynamics of dissociative electron attachment (DEA) reactions in real time. In a DEA reaction, the attachment of a low energy electron to a molecule results in bond breaking and the fragmentation of the molecule. A new instrument has been designed and is under construction to perform time-resolved photoelectron and photo-fragment spectroscopy following electron transfer from an iodide anion to a molecule within a mass-selected molecular dimer. Iodide binds only weakly through the dipole interaction with many polar molecules, and such molecules forming a dimer with iodide undergo only small changes from the equilibrium geometry in isolation. When the electron is transferred from the iodide, the iodine atom is no longer bound, so the electron transfer step can be considered analogous to electron attachment and brings the key advantage of ultrafast timing precision. The experiments proposed here will establish the experimental tools to interrogate the dynamics of dissociative electron attachment on the fundamental timescales of the nuclear motion, by simultaneously probing the valence electronic structure and the fragmentation pathways.
Microwave Catalysis for Chemical Reactions
A keynote presentation delivered at 26th Canadian Catalysis Symposium virtually on microwave work at NETL.
2023 Chemical Reactions at Surfaces GRC and GRS
Final Conference Program and Registration List
Newton-Okounkov bodies of chemical reaction networks
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Newton-Okounkov bodies of chemical reaction networks
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