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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 OSTI2021

Teaching a neural network to attach and detach electrons from molecules

Abstract Interatomic potentials derived with Machine Learning algorithms such as Deep-Neural Networks (DNNs), achieve the accuracy of high-fidelity quantum mechanical (QM) methods in areas traditionally dominated by empirical force fields and allow performing massive simulations. Most DNN potentials were parametrized for neutral molecules or closed-shell ions due to architectural limitations. In this work, we propose an improved machine learning framework for simulating open-shell anions and cations. We introduce the AIMNet-NSE (Neural Spin Equilibration) architecture, which can predict molecular energies for an arbitrary combination of molecular charge and spin multiplicity with errors of about 2–3 kcal/mol and spin-charges with error errors ~0.01e for small and medium-sized organic molecules, compared to the reference QM simulations. The AIMNet-NSE model allows to fully bypass QM calculations and derive the ionization potential, electron affinity, and conceptual Density Functional Theory quantities like electronegativity, hardness, and condensed Fukui functions. We show that these descriptors, along with learned atomic representations, could be used to model chemical reactivity through an example of regioselectivity in electrophilic aromatic substitution reactions.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Experimental observations of detached bow shock formation in the interaction of a laser-produced plasma with a magnetized obstacle

The magnetic field produced by planets with active dynamos, like the Earth, can exert sufficient pressure to oppose supersonic stellar wind plasmas, leading to the formation of a standing bow shock upstream of the magnetopause, or pressure-balance surface. Scaled laboratory experiments studying the interaction of an inflowing solar wind analog with a strong, external magnetic field are a promising new way to study magnetospheric physics and to complement existing models, although reaching regimes favorable for magnetized shock formation is experimentally challenging. This paper presents experimental evidence of the formation of a magnetized bow shock in the interaction of a supersonic, super-Alfvenic plasma with a strongly magnetized obstacle at the OMEGA laser facility. The solar wind analog is generated by the collision and subsequent expansion of two counterpropagating, laser-driven plasma plumes. The magnetized obstacle is a thin wire, driven with strong electrical currents. Hydrodynamic simulations using the FLASH code predict that the colliding plasma source meets the criteria for bow shock formation. Spatially resolved, optical Thomson scattering measures the electron number density, and optical emission lines provide a measurement of the plasma temperature, from which we infer the presence of a fast magnetosonic shock far upstream of the obstacle. Proton images provide a measure of large-scale features in the magnetic field topology, and reconstructed path-integrated magnetic field maps from these images suggest the formation of a bow shock upstream of the wire and as a transient magnetopause. Finally, we compare features in the reconstructed fields to two-dimensional MHD simulations of the system.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Transient plasma-detachment events induced by multiple gas puffs in ADITYA-U tokamak

Application of periodic short bursts of gas leads to periodic separation of the plasma column edge from the limiter in the Ohmically heated discharges of ADITYA-U tokamak. After every gas-puff, injecting around 10 17 –10 18 m −3 molecules of fuel gas in the edge of the plasma column, a significant reduction in plasma density, temperature, H α emission intensity and an increase in the H β /H α ratio is observed in the vicinity of the limiter radius for a certain time duration before these parameters regain their pre-gas puff values. A decline in the ion-flux to the limiter is also observed simultaneously. The global confinement of plasma also increases after each gas-puff. These observations, which repeat after each gas-injection, imply that the plasma–neutral interaction occurs further away from the limiters after the gas-injection and indicate a periodic plasma separation from the limiter surface. Further investigation revealed that the gas-injection modifies the radial and toroidal electric field, which may be playing a role in the separation of the plasma column from the limiter surface. It was further demonstrated by an electrode bias experiment in the absence of gas-injection that an application of an external radial electric field can result in obtaining a separated plasma state.

Physics - Plasma physics↗
DOE OSTI2022

Experimental observations of detached bow shock formation in the interaction of a laser-produced plasma with a magnetized obstacle

The magnetic field produced by planets with active dynamos, like the Earth, can exert sufficient pressure to oppose supersonic stellar wind plasmas, leading to the formation of a standing bow shock upstream of the magnetopause, or pressure-balance surface. Scaled laboratory experiments studying the interaction of an inflowing solar wind analog with a strong, external magnetic field are a promising new way to study magnetospheric physics and to complement existing models, although reaching regimes favorable for magnetized shock formation is experimentally challenging. This paper presents experimental evidence of the formation of a magnetized bow shock in the interaction of a supersonic, super-Alfvenic plasma with a strongly magnetized obstacle at the OMEGA laser facility. The solar wind analog is generated by the collision and subsequent expansion of two counter- propagating, laser-driven plasma plumes. The magnetized obstacle is a thin wire, driven with strong electrical currents. Hydrodynamic simulations using the FLASH code predict that the colliding plasma source meets the criteria for bow shock formation. Spatially resolved, optical Thomson scat- tering measures the electron number density, and optical emission lines provide a measurement of the plasma temperature, from which we infer the presence of a fast magnetosonic shock far upstream of the obstacle. Proton images provide a measure of large-scale features in the magnetic field topology, and reconstructed path-integrated magnetic field maps from these images suggest the formation of a bow shock upstream of the wire and as a transient magnetopause. We compare features in the reconstructed fields to two-dimensional MHD simulations of the system.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Apparatus and method for high density detachable electrical interface

The present disclosure relates to a high density electrical interconnect apparatus for interfacing with remotely located electrical components. The apparatus may have a housing, a substrate element supported within the housing, and a plurality of independent substrate interface connect subsystems arranged in a planar grid on the substrate element. The apparatus further has a plurality of independent electrical interface connector subassemblies, each configured to be coupled to an associated subplurality of the substrate interface connect subsystems, to form a plurality of electrical communication channels with the remotely located electrical components.

Patra, Susant↗