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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Emergent symmetries in atomic nuclei: Probing nuclear dynamics and physics beyond the standard model

Dominant shapes naturally emerge in atomic nuclei from first principles, thereby establishing the shape-preserving symplectic Sp(3, \mathbb{R} ℝ ) symmetry as remarkably ubiquitous and almost perfect symmetry in nuclei. We discuss the critical role of this emergent symmetry in enabling machine-learning descriptions of heavy nuclei, ab initio modeling of \alpha α clustering and collectivity, as well as tests of beyond-the-standard-model physics. In addition, the Sp(3, \mathbb{R} ℝ ) and SU(3) symmetries provide relevant degrees of freedom that underpin the ab initio symmetry-adapted no-core shell model with the remarkable capability of reaching nuclei and reaction fragments beyond the lightest and close-to-spherical species.

Launey, Kristina D.↗
DOE OSTI2021

A Multireference Approach to Electron and Electron–Nuclear Dynamics in Nanomaterials (Final Report)

Many important chemical and physical phenomena involve dynamics on large number of electronic states. Thus, there is a critical need to develop methods to simulate dynamics in dense manifolds of states. Towards this end, we have: a) developed the multiple cloning in dense manifolds of states (MCDMS) method, which is capable of accurately modeling the quantum mechanical coherence between populations on a large number of electronic states, b) implemented MCDMS into the free, open-source PySpawn software package, c) developed graphics processing unit-accelerated algorithms modeling electron dynamics in light fields via Floquet time-dependent configuration interaction (F-TDCI), and d) critically compared different orbital bases in order to achieve an accurate and efficient F-TDCI expansion. This grant ended in August 2020, when our group moved to from Michigan State University to Stony Brook University, where this project continues under grant number DE-SC0021643.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Nuclear-Electronic Orbital Ehrenfest Dynamics

The recently developed real-time nuclear-electronic orbital (RT-NEO) approach provides an elegant framework for treating electrons and selected nuclei, typically pro- tons, quantum mechanically in nonequilibrium dynamical processes. However, the RT-NEO approach neglects the motion of the other nuclei, preventing a complete de- scription of the coupled nuclear-electronic dynamics and spectroscopy. In this work, we describe the dynamical interaction between the other nuclei and the electron-proton subsystem with the mixed quantum-classical Ehrenfest dynamics method. The NEO- Ehrenfest approach propagates the electrons and quantum protons in a time-dependent variational framework, while the remaining nuclei move classically on the correspond- ing average electron-proton vibronic surface. This approach includes the non-Born- Oppenheimer eects between the electrons and quantum protons with RT-NEO and between the classical nuclei and the electron-proton subsystem with Ehrenfest dynam- ics. Spectral features for vibrational modes involving both quantum and classical nuclei are resolved from the time-dependent dipole moments. Moreover, nuclear quantum ef- fects are included directly in nonadiabatic dynamics simulations. The excited state intramolecular proton transfer in the o-hydroxybenzaldehyde molecule is shown to be faster and to exhibit a larger kinetic isotope eect with NEO-Ehrenfest compared to classical Ehrenfest dynamics. This work shows that the NEO-Ehrenfest method is a powerful tool to study dynamical processes with coupled electronic and nuclear degrees of freedom.

Zhao, Luning↗
DOE OSTI2020

Description of the Fission Process: Nuclear Models for Fission Dynamics

Nuclear fission is the splitting of a heavy nucleus into two or more fragments, a process that releases a substantial amount of energy. It is ubiquitous in modern applications, critical for national security, energy generation and reactor safeguards. Fission also plays an important role in understanding the astrophysical formation of elements in the universe. Eighty years after the discovery of the fission process, its theoretical understanding from first principles remains a great challenge. In this paper, we present promising new approaches to make more accurate predictions of fission observables.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2000

Evidence of a Supermassive Black Hole in the Galaxy NGC 1023 From The Nuclear Stellar Dynamics

We analyze the nuclear stellar dynamics of the SBO galaxy NGC 1023, utilizing observational data both from the Space Telescope Imaging Spectrograph aboard the Hubble Space Telescope and from the ground. The stellar kinematics measured from these long-slit spectra show rapid rotation (V equals approx. 70 km/s at a distance of O.1 deg = 4.9 pc from the nucleus) and increasing velocity dispersion toward the nucleus (where sigma = 295 +/- 30 km/s). We model the observed stellar kinematics assuming an axisymmetric mass distribution with both two and three integrals of motion. Both modeling techniques point to the presence of a central dark compact mass (which presumably is a supermassive black hole) with confidence > 99%. The isotropic two-integral models yield a best-fitting black hole mass of (6.0 +/- 0.4) x 10(exp 7) solar masses and mass-to-light ratio (M/L(sub v)) of 5.38 +/- 0.08, and the goodness-of-fit (CHI(exp 2)) is insensitive to reasonable values for the galaxy's inclination. The three-integral models, which non-parametrically fit the observed line-of-sight velocity distribution as a function of position in the galaxy, suggest a black hole mass of (3.9 +/- 0.4) x 10(exp 7) solar masses and M/L(sub v) of 5.56 +/- 0.02 (internal errors), and the edge-on models are vastly superior fits over models at other inclinations. The internal dynamics in NGC 1023 as suggested by our best-fit three-integral model shows that the velocity distribution function at the nucleus is tangentially anisotropic, suggesting the presence of a nuclear stellar disk. The nuclear line of sight velocity distribution has enhanced wings at velocities >= 600 km/s from systemic, suggesting that perhaps we have detected a group of stars very close to the central dark mass.

Bower, G. A.↗
DOE OSTI2025

Applying deep learning methods to develop new models of molecular charge transfer, nonadiabatic dynamics, and nonlinear spectroscopy in the condensed phase

Photon- and field-induced charge transfer has central importance in the generation and storage of electricity, the novel properties of materials, photo-induced catalysis, and electro-optic activity (e.g., photovoltaic cells, fuel cells, and organic chromophores for use in optical fibers and light-emission diodes). These non-equilibrium electronic and chemical transformations are probed by ultrafast, nonlinear spectroscopies. Accurate simulations play a crucial role in our ability to understand, optimize, and control these transformations. This project applies modern deep learning and machine learning (ML) methods to dramatically improve models of electronic dynamics, electronic-nuclear dynamics, and spectroscopic measurements for improved simulations of chemistry in complex environments, far from equilibrium phenomena, and processes in extreme environments, such as materials exposed to strong or resonant fields. This project develops accurate neural net models that go beyond predictive capability to also provide new insight into the fundamental physics underlying electron and nuclear dynamics. To achieve its objectives, this project explores and develops customized versions of high-capacity deep learning algorithms/models. These techniques are developed with an emphasis on fundamental chemical insight, not just predictive accuracy, to assist the development of the next generation of quantum simulation methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Advances in Beam Dynamics at Nuclear Physics Accelerator Facilities

Beam dynamics of particle accelerators is a rich subfield that enables accelerators to be used in pursuit of fundamental topics in particle physics in increasingly complex ways. The field is constantly evolving as new and advanced accelerators push the limits of energy, luminosity, and accelerated species. This talk will cover some recent beam dynamics developments for future operation of DOE nuclear physics user facilities, including upgrade options for Jefferson Lab's 12 GeV CEBAF. This material is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Nuclear Physics under contract DE-AC05-06OR23177.

Sy, Amy↗
NASA NTRS1993

Computational fluid dynamics for nuclear thermal propulsion

Viewgraphs on computational fluid dynamics (CFD) for nuclear thermal propulsion are presented. Topics covered include: hydrogen mass fraction as a function of chamber temperature; specific enthalpy of hydrogen and mole fraction of hydrogen as a function of chamber pressure; and specific impulse as a function of chamber pressure. Wall configurations of several nozzles are shown.

Stubbs, Robert M.↗