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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 595 records · Page 33

Rigorous incorporation of pH effects into ab initio electrochemical models

This report summarizes the work carried out with support of the United States Department of Energy under Award DE-SC0023410. The theme of this project was to update electronically grand canonical atomistic simulations to properly incorporate pH effects, on a rigorous thermodynamic basis, and to compare this to experimental findings. This project was primarily conducted by PI Andrew Peterson and his group at Brown University, with an unfunded collaboration with the Quantum Simulations Group at Lawrence Livermore National Laboratory with Dr. Joel Varley, who hosted the primary graduate student (Alexander Lackey) funded by this project and contributed to all major intellectual pursuits, utilizing the expertise and capabilities of the national laboratory to advance the project goals. Postdoctoral associate Dr. Juye Kim was also a major contributor to this project, and implementation of the final section included cooperation with several electronic-structure open-source software developers, including Colin Baker (Brown), Sandeep Sharma (CalTech), Georg Kastlunger (DTU), and Jens Jørgen Mortensen (DTU).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Modeling of power electronic systems with EMTP

In view of the potential impact of power electronics on power systems, there is need for a computer modeling/analysis tool to perform simulation studies on power systems with power electronic components as well as to educate engineering students about such systems. The modeling of the major power electronic components of the NASA Space Station Freedom Electric Power System is described along with ElectroMagnetic Transients Program (EMTP) and it is demonstrated that EMTP can serve as a very useful tool for teaching, design, analysis, and research in the area of power systems with power electronic components. EMTP modeling of power electronic circuits is described and simulation results are presented.

Tam, Kwa-Sur↗

Strong Correlation DMRG and DFT

This project developed new ways to improve computer simulations of materials where electrons interact strongly with each other, a challenge for today’s most widely used method, density functional theory (DFT). We used an exact numerical method, the density matrix renormalization group (DMRG), to create highly accurate reference results for simple model systems, and used these to test DFT, prove when it will converge, and even train machine-learned functionals. We also invented new kinds of localized basis functions (“gausslets” and “multi-sliced gausslets”) and a “sliced-basis” approach that make high-accuracy simulations faster and more practical. These methods were applied to extended hydrogen systems, enabling the direct derivation of accurate low-energy models from first-principles calculations. We also introduced a new formalism, Conditional-Probability DFT, which could bypass traditional approximations. The tools and results from this work, including open-source software releases, will help scientists design and understand complex quantum materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

The expansion of polarization charge layers into magnetized vacuum - Theory and computer simulations

The formation and evolution of polarization charge layers on cylindrical plasma streams moving in vacuum are investigated using analytic theory and 2D electrostatic particle-in-cell computer simulations. It is shown that the behavior of the electron charge layer goes through three stages. An early time expansion is driven by electrostatic repulsion of electrons in the charge layer. At the intermediate stage, the simulations show that the electron-charge-layer expansion is halted by the positively charged plasma stream. Electrons close to the stream are pulled back to the stream and a second electron expansion follows in time. At the late stage, the expansion of the ion charge layer along the magnetic field lines accompanies the electron expansion to form an ambipolar expansion. It is found that the velocities of these electron-ion expansions greatly exceed the velocities of ambipolar expansions which are driven by plasma temperatures.

Galvez, Miguel↗

SEXTANT X-Ray Pulsar Navigation Demonstration: Flight System and Test Results

The Station Explorer for X-ray Timing and Navigation Technology (SEXTANT) is a technology demonstration enhancement to the Neutron-star Interior Composition Explorer (NICER) mission. NICER is a NASA Explorer Mission of Opportunity that will be hosted on the International Space Station (ISS). SEXTANT will, for the first time, demonstrate real-time, on-board X-ray Pulsar Navigation (XNAV), a significant milestone in the quest to establish a GPS-like navigation capability available throughout our Solar System and beyond. This paper gives an overview of the SEXTANT system architecture and describes progress prior to environmental testing of the NICER flight instrument. It provides descriptions and development status of the SEXTANT flight software and ground system, as well as detailed description and results from the flight software functional and performance testing within the highfidelity Goddard Space Flight Center (GSFC) X-ray Navigation Laboratory Testbed (GXLT) software and hardware simulation environment. Hardware-in-the-loop simulation results are presented, using the engineering model of the NICER timing electronics and the GXLT pulsar simulator-the GXLT precisely controls NASA GSFC's unique Modulated X-ray Source to produce X-rays that make the NICER detector electronics appear as if they were aboard the ISS viewing a sequence of millisecond pulsars.

SEXTANT↗

SEXTANT X-Ray Pulsar Navigation Demonstration: Flight System and Test Results

The Station Explorer for X-ray Timing and Navigation Technology (SEXTANT) is a technology demonstration enhancement to the Neutron-star Interior Composition Explorer (NICER) mission. NICER is a NASA Explorer Mission of Opportunity that will be hosted on the International Space Station (ISS). SEXTANT will, for the first time, demonstrate real-time, on-board X-ray Pulsar Navigation (XNAV), a significant milestone in the quest to establish a GPS-like navigation capability available throughout our Solar System and beyond. This paper gives an overview of the SEXTANT system architecture and describes progress prior to environmental testing of the NICER flight instrument. It provides descriptions and development status of the SEXTANT flight software and ground system, as well as detailed description and results from the flight software functional and performance testing within the high-fidelity Goddard Space Flight Center (GSFC) X-ray Navigation Laboratory Testbed (GXLT) software and hardware simulation environment. Hardware-in-the-loop simulation results are presented, using the engineering model of the NICER timing electronics and the GXLT pulsar simulator-the GXLT precisely controls NASA GSFC's unique Modulated X-ray Source to produce X-rays that make the NICER detector electronics appear as if they were aboard the ISS viewing a sequence of millisecond pulsars

Pulsar↗

Reversible electron heating vs. wave-particle interactions in quasi-perpendicular shocks

The energy necessary to explain the electron heating in quasi-perpendicular collisionless shocks can be derived either from the electron acceleration in the d.c. cross shock electric potential, or by the interactions between the electrons and the waves existing in the shock. A Monte Carlo simulation has been performed to study the electron distribution function evolution through the shock structure, with and without particle diffusion on waves. This simulation has allowed us to clarify the relative importance of the two possible energy sources; in particular it has been shown that the electron parallel temperature is determined by the d.c. electromagnetic field and not by any wave-particle-induced heating. Wave particle interactions are effective in smoothing out the large gradients in phase space produced by the 'reversible' motion of the electrons, thus producing a 'cooling' of the electrons.

Veltri, P.↗

Studies of beam plasma interactions in a space simulation chamber using prototype Space Shuttle instruments

In March, 1981, electron beam experiments were conducted in a large space simulation chamber using equipment destined to be flown aboard NASA's Office of Space Science-1 pallet (OSS-1). Two major flight experiments were involved. They include the Vehicle Charging and Potential (VCAP) experiment and the Plasma Diagnostics Package (PDP). Apparatus connected with VCAP included a Fast Pulse Electron Gun (FPEG), and a Charge and Current Probe (CCP). A preliminary view is provided of the results obtained when the electron emissions were held steady over relatively long periods of time such that steady state conditions could be obtained with respect to the electron beam interaction with the neutral gases and plasma of the vacuum chamber. Of particular interest was the plasma instability feature known as the Beam Plasma Discharge. For the present experiments the FPEG was used in a dc mode with a range of currents of 2 to 80 mA at a beam energy of 970 eV. Attention is given to the emissions of VLF and HF noise associated with the dc beam.

Banks, P. M.↗

Modification of a very large thermal-vacuum test chamber for ionosphere and plasmasphere simulation

No large-volume chamber existed which could simulate the ion and electron environment of near-earth space. A very large thermal-vacuum chamber was modified to provide for the manipulation of the test volume magnetic field and for the generation and monitoring of plasma. Plasma densities of 1 million particles per cu cm were generated in the chamber where a variable magnetic flux density of up to 0.00015 T (1.5 gauss) was produced. Plasma temperature, density, composition, and visual effects were monitored, and plasma containment and control were investigated. Initial operation of the modified chamber demonstrated a capability satisfactory for a wide variety of experiments and hardware tests which require an interaction with the plasma environment. Potential for improving the quality of the simulation exists.

Pearson, O. L.↗

Extension of a Kinetic Approach to Chemical Reactions to Electronic Energy Levels and Reactions Involving Charged Species With Application to DSMC Simulations

The ability to compute rarefied, ionized hypersonic flows is becoming more important as missions such as Earth reentry, landing high mass payloads on Mars, and the exploration of the outer planets and their satellites are being considered. Recently introduced molecular-level chemistry models that predict equilibrium and nonequilibrium reaction rates using only kinetic theory and fundamental molecular properties are extended in the current work to include electronic energy level transitions and reactions involving charged particles. These extensions are shown to agree favorably with reported transition and reaction rates from the literature for nearequilibrium conditions. Also, the extensions are applied to the second flight of the Project FIRE flight experiment at 1634 seconds with a Knudsen number of 0.001 at an altitude of 76.4 km. In order to accomplish this, NASA's direct simulation Monte Carlo code DAC was rewritten to include the ability to simulate charge-neutral ionized flows, take advantage of the recently introduced chemistry model, and to include the extensions presented in this work. The 1634 second data point was chosen for comparisons to be made in order to include a CFD solution. The Knudsen number at this point in time is such that the DSMC simulations are still tractable and the CFD computations are at the edge of what is considered valid because, although near-transitional, the flow is still considered to be continuum. It is shown that the inclusion of electronic energy levels in the DSMC simulation is necessary for flows of this nature and is required for comparison to the CFD solution. The flow field solutions are also post-processed by the nonequilibrium radiation code HARA to compute the radiative portion of the heating and is then compared to the total heating measured in flight.

Liechty, Derek S.↗

Extension of a Kinetic Approach to Chemical Reactions to Electronic Energy Levels and Reactions Involving Charged Species with Application to DSMC Simulations

The ability to compute rarefied, ionized hypersonic flows is becoming more important as missions such as Earth reentry, landing high mass payloads on Mars, and the exploration of the outer planets and their satellites are being considered. Recently introduced molecular-level chemistry models that predict equilibrium and nonequilibrium reaction rates using only kinetic theory and fundamental molecular properties are extended in the current work to include electronic energy level transitions and reactions involving charged particles. These extensions are shown to agree favorably with reported transition and reaction rates from the literature for near-equilibrium conditions. Also, the extensions are applied to the second flight of the Project FIRE flight experiment at 1634 seconds with a Knudsen number of 0.001 at an altitude of 76.4 km. In order to accomplish this, NASA's direct simulation Monte Carlo code DAC was rewritten to include the ability to simulate charge-neutral ionized flows, take advantage of the recently introduced chemistry model, and to include the extensions presented in this work. The 1634 second data point was chosen for comparisons to be made in order to include a CFD solution. The Knudsen number at this point in time is such that the DSMC simulations are still tractable and the CFD computations are at the edge of what is considered valid because, although near-transitional, the flow is still considered to be continuum. It is shown that the inclusion of electronic energy levels in the DSMC simulation is necessary for flows of this nature and is required for comparison to the CFD solution. The flow field solutions are also post-processed by the nonequilibrium radiation code HARA to compute the radiative portion.

Liechty, Derek S.↗

Simulation of the prompt energization and transport of radiation belt particles during the March 24, 1991 SSC

We model the rapid (about 1 min) formation of a new electron radiation belt at L about or = 2.5 that resulted from the Storm Sudden Commencement (SSC) of March 24, 1991 as observed by the Combined Release and Radiation Effects Satellite (CRRES) satellite. Guided by the observed electric and magnetic fields, we represent the time-dependent magnetospheric electric field during the SSC by an asymmetric bipolar pulse that is associated with the compression and relaxation of the Earth's magnetic field. We follow the electrons using a relativistic guiding center code. The test-particle simulations show that electrons with energies of a few MeV at L greater than 6 were energized up to 40 MeV and transported to L about or = 2.5 during a fraction of their drift period. The energization process conserves the first adiabatic invariant and is enhanced due to resonance of the electron drift motion with the time-varying electric field. Our simulation results, with an initial W(exp -8) energy flux spectra, reproduce the observed electron drift echoes and show that the interplanetary shock impacted the magnetosphere between 1500 and 1800 MLT.

Li, Xinlin↗

Validation of a comprehensive first-principles-based framework for predicting the performance of future stellarators

This paper presents the validation of the GENE-KNOSOS-Tango framework for recovering both the steady-state plasma profiles in the considered radial domain and selected turbulence trends in a stellarator. This framework couples the gyrokinetic turbulence code GENE, the neoclassical transport code KNOSOS, and the transport solver Tango in a multi-timescale simulation feedback loop. Ion-scale kinetic-electron and electron-scale adiabatic-ion flux-tube simulations were performed to evolve the density and temperature profiles for four OP1.2b W7-X scenarios. The simulated density and temperature profiles showed good agreement with the experimental data using a reasonable set of boundary conditions. Equally important was the reproduction of observed trends for several turbulence properties, such as density fluctuations and turbulent heat diffusivities. Key effects were also touched upon, such as electron-scale turbulence and the neoclassical radial electric field shear. The validation of the GENE-KNOSOS-Tango framework enables credible predictions of physical phenomena in stellarators and reactor performance based on a given set of edge parameters.

Gyrokinetic simulations↗

Light-induced electron dynamics of molecules in cavities: comparison of model Hamiltonians

The rapidly expanding field of polaritonic chemistry requires accurate theoretical simulations to understand new phenomena at the atomic scale. Computing the optoelectronic properties of molecules using established electronic structure methods is a careful balance of accuracy and computational expense, and expanding these methods to quantum electrodynamics to describe coupled cavity-molecule systems is an active topic of development. Key to these methods are the Hamiltonian operators representing the photon cavity modes. The recently introduced quantum electrodynamics time-dependent configuration interaction (QED-TDCI) method allows for the combination of electron dynamics simulations with quantum electrodynamics, enabling the simulation of time-dependent optoelectronic properties of cavity-molecule systems. Using this method, a comparison of two many-state QED Hamiltonians—the Pauli-Fierz and quantum Rabi model Hamiltonians—is presented, with a particular focus on time-dependent properties in applied electric fields.

Peyton, Benjamin G. (ORCID:0000000163190751)↗

Measurement of early time outer laser beam reflection inside a cylindrical hohlraum at the National Ignition Facility

In a National Ignition Facility (NIF) cylindrical hohlraum, any specular reflection (“glint”) off the wall from the outer cone (incident angle of 50° and 44° relative to the surface of the wall) laser beam will irradiate the capsule poles. If the glint power is sufficiently large during the picket (early time) of the laser pulse, it may seed high-mode perturbations on the capsule surface that can grow during the implosion. To quantify the glint power on the capsule during the picket by the outer beams, we performed dedicated experiments on NIF using a flat witness foil as a surrogate for the capsule in a half-hohlraum target. We found that the measured glint power is approximately comparable to simulations using a nominal electron conduction flux limiter of f = 0.15, and over an order of magnitude lower than that predicted using f = 0.03 in the wall. Based on our current understanding, we conclude that the glint from the outer beams plays an insignificant role in capsule drive asymmetry.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Generation mechanism of whistler waves produced by electron beam injection in space

Electromagnetic particle simulations are used to determine the generation mechanism of the whistler waves observed in connection with the artificial injection of electron beams in the ionosphere. The production of the waves is shown to be closely connected with the beam-plasma interaction, which leads to the formation of a current structure which acts like an antenna and emits the whistler waves in a coherent manner. This process, in contrast to a mechanism involving amplification of radiation by a whistler mode plasma instability within the beam, allows the whistlers to be generated even though the beam width is less than one wavelength.

Pritchett, P. L.↗