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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Resource-Efficient Chemistry on Quantum Computers with the Variational Quantum Eigensolver and The Double Unitary Coupled-Cluster approach

Applications of quantum simulation algorithms to obtain electronic energies of molecules on noisy intermediate-scale quantum (NISQ) devices require careful consideration of resources describing the complex electron correlation effects. In modeling second-quantized problems, the biggest challenge confronted is that the number of qubits scales linearly with the size of molecular basis. This poses a significant limitation on the size of the basis sets and the number of correlated electrons included in quantum simulations of chemical processes. To address this issue and to enable more realistic simulations on NISQ computers, we employ the double unitary coupled-cluster (DUCC) method to effectively downfold correlation effects into the reduced-size orbital space, commonly referred to as the active space. Using downfolding techniques, we demonstrate that properly constructed effective Hamiltonians can capture the effect of the whole orbital space in small-size active spaces. Combining the downfolding pre-processing technique with the Variational Quantum Eigensolver, we solve for the ground-state energy of H2 and Li2 in the cc-pVTZ basis using the DUCC-reduced active spaces. We compare these results to full configuration-interaction and high-level coupled-cluster reference calculations.

quantum computing, variational quantum solver, cou↗
DOE OSTI2020

NRC Multiphysics Analysis Capability Deployment FY2020: Part 3

This report details progress and activities of Idaho National Laboratory (INL) on the Nuclear Regulatory Commission (NRC) project “Development and Modeling Sup- port for Advanced Non-Light Water Reactors.” The tasks completed for this report are: Task2c: Explicit modeling of pebble transient temperature response. In this simulation, the 400 MWth Pebble-Bed Modular Reactor (PBMR) design, PBMR- 400, experiences a 20-second power ramp from 100% to 150% power. This is followed by a similar reduction in the power back to 100%. Several multiscale pebble coupling approaches are tested with one pebble per mesh element in the active core region. The results show good conservation behavior and the stability of the coupling.; Extended scope part 1: An assessment of the computational efficiency of the Discontinuous Finite Element Method (DFEM) heat transfer solver shows good scalability. The DFEM solver is a factor of 4 more expensive in solution time than the Finite Element Method (FEM) solver for heat transfer problems due to the increased number of degrees of freedom. Nonetheless, the DFEM approach provides the user with the flexibility to model gap heat transfer problems.; Extended scope part 2: The GapHeatTransferInterfaceMaterial was improved to give the user increased flexibility with the modeling of heat transfer through gaps with the DFEM solver. A number of gap parameters can now be coupled both through functions and variables.; Extended scope part 3: Demonstration of how the gap width between hexagonal fuel cells can be calculated during a heat-up transient and used in the GapHeatTransferInterface model. A full-domain DFEM model with gap expansion is coupled to a SubApp that models the thermal expansion of the base plate. The results show the expected physical behavior, although have not been fully bench-marked at this point in time.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

NRC Multiphysics Analysis Capability Deployment (FY2020--Part 3)

This report details progress and activities of Idaho National Laboratory (INL) on the NRC project ”Development and Modeling Support for Advanced Non-Light Water Reactors.” The tasks completed for this report are as follows: First, Task 2c: Explicit modeling of pebble transient temperature response. In this simulation, the PBMR-400 reactor experiences a 20 second power ramp from 100% to 150% power. This is followed by a similar reduction in the power back to 100%. Several multiscale pebble coupling approaches are tested with one pebble per mesh element in the active core region. The results show good conservation behavior and the stability of the coupling. Next, Extended scope part 1: An assessment of the computational efficiency of the DFEM heat transfer solver shows good scalability. The DFEM solver is a factor of 4 more expensive in solution time than the FEM solver for heat transfer problems due to the increased number of degrees of freedom. Nonetheless, the DFEM approach provides the user with the flexibility to model gap heat transfer problems. Then Extended scope part 2: the GapHeatTransferInterfaceMaterial was improved to give the user increased flexibility with the modeling of heat transfer through gaps with the DFEM solver. A number of gap parameters can now be coupled both through functions and variables. Finally, Extended scope part 3: demonstration of how the gap width between hexagonal fuel cells can be calculated during a heat up transient and used in the GapHeat- TransferInterface model. A full domain DFEM model with gap expansion is coupled to a SubApp that models the thermal expansion of the base plate. The results show the expected physical behavior, although have not been fully bench- marked at this point in time.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Polarization measurements as a probe of axion-photon coupling: A study of GRB 221009A

Axionlike particles (ALPs) can be produced in gamma ray bursts, altering the polarization of the electromagnetic emission in these events. For the first time, we derive bounds on the axion-photon coupling from polarization measurements of GRB 221009A, performing a full calculation of the Stokes parameters, as it is typically done in the astrophysics community. Within astrophysical uncertainties, our limits on the axion-photon coupling are competitive with complementary probes in the axion mass range 10 −9 eV ≲ 𝑚 𝑎 ≲ 10 −8 eV, further allowing to probe motivated parameter space of ALP dark matter.

axion-like particles↗
NASA NTRSDate not supplied

Multidisciplinary Optimization of an Electric Quadrotor Urban Air Mobility Aircraft

Urban Air Mobility (UAM) vehicles have the potential to augment urban transportation systems, allowing passengers to skip the traffic below for a fee. This emerging market is opening up the design space for a new class of Urban Air Mobility (UAM) vehicles which could be powered by electric propulsion systems to be economical and environmentally friendly. However, development of these UAM concepts presents several additional challenges in the design process. First, these concept designs require including new disciplinary models for subsystems including the electric motors, cables, batteries and thermal management systems. Second, correctly designing and evaluating these various subsystems requires tight coupling between the discipline models to capture interactions. This paper presents the continued development of a multidisciplinary design optimization environment to aid in the development of these vehicle concepts. The multidisciplinary environment fully couples the various subsystem models allowing for the full vehicle to be designed and optimized simultaneously. In this research, the developed modeling approach is demonstrated in the analysis of a small, all-electric quadrotor UAM concept. Results from these studies show that numerous disciplines can be tightly coupled and producing improved overall vehicle designs.

Multidisciplinary Optimization↗
DOE OSTI2020

Nonflammable Lithium Metal Full Cells with Ultra-high Energy Density Based on Coordinated Carbonate Electrolytes

Coupling thin Li metal anodes with high-capacity/high-voltage cathodes such as LiNi 0.8 Co 0.1 Mn 0.1 O 2 (NCM811) is a promising way to increase lithium battery energy density. Yet, the realization of high-performance full cells remains a formidable challenge. Here, we demonstrate a new class of highly coordinated, nonflammable carbonate electrolytes based on lithium bis(fluorosulfonyl)imide (LiFSI) in propylene carbonate/fluoroethylene carbonate mixtures. Utilizing an optimal salt concentration (4 M LiFSI) of the electrolyte results in a unique coordination structure of Li + -FSI - -solvent cluster, which is critical for enabling the formation of stable interfaces on both the thin Li metal anode and high-voltage NCM811 cathode. Under highly demanding cell configuration and operating conditions (Li metal anode = 35 μm, areal capacity/charge voltage of NCM811 cathode = 4.8 mAh cm -2 /4.6 V, and anode excess capacity [relative to the cathode] = 0.83), the Li metal-based full cell provides exceptional electrochemical performance (energy densities = 679 Wh kg cell -1 /1,024 Wh L cell -1 ) coupled with nonflammability.

25 ENERGY STORAGE↗
DOE OSTI2022

Strong magnetoelastic coupling in Mn 3 X ( X = Ge , Sn)

Here we measure the full elastic tensors of Mn 3 Ge and Mn 3 Sn as a function of temperature through their respective antiferromagnetic phase transitions. Large discontinuities in the bulk moduli at the Néel transitions indicate strong magnetoelastic coupling in both compounds. Strikingly, the discontinuities are nearly a factor of 10 larger in Mn 3 Ge than in Mn 3 Sn. We use the magnitudes of the discontinuities to calculate the pressure derivatives of the Néel temperature, which are 39 K/GPa 14.3 K/GPa for Mn 3 Ge and Mn 3 Sn, respectively. We measured the in-plane shear modulus c 66 , which couples strongly to the magnetic order, in magnetic fields up to 18 T and found quantitatively similar behavior in both compounds. Recent measurements have demonstrated strong piezomagnetism in Mn 3 Sn : Our results suggest that Mn 3 Ge may be an even better candidate for this effect.

36 MATERIALS SCIENCE↗
NASA NTRS1998

Multigrid Strategies for Viscous Flow Solvers on Anisotropic Unstructured Meshes

Unstructured multigrid techniques for relieving the stiffness associated with high-Reynolds number viscous flow simulations on extremely stretched grids are investigated. One approach consists of employing a semi-coarsening or directional-coarsening technique, based on the directions of strong coupling within the mesh, in order to construct more optimal coarse grid levels. An alternate approach is developed which employs directional implicit smoothing with regular fully coarsened multigrid levels. The directional implicit smoothing is obtained by constructing implicit lines in the unstructured mesh based on the directions of strong coupling. Both approaches yield large increases in convergence rates over the traditional explicit full-coarsening multigrid algorithm. However, maximum benefits are achieved by combining the two approaches in a coupled manner into a single algorithm. An order of magnitude increase in convergence rate over the traditional explicit full-coarsening algorithm is demonstrated, and convergence rates for high-Reynolds number viscous flows which are independent of the grid aspect ratio are obtained. Further acceleration is provided by incorporating low-Mach-number preconditioning techniques, and a Newton-GMRES strategy which employs the multigrid scheme as a preconditioner. The compounding effects of these various techniques on speed of convergence is documented through several example test cases.

Movriplis, Dimitri J.↗
DOE OSTI2021

Electron–Nuclear Dynamics Accompanying Proton-Coupled Electron Transfer

Although photoinduced proton-coupled electron transfer (PCET) plays an essential role in photosynthesis, a full understanding of the mechanism is still lacking due to the complex nonequilibrium dynamics arising from the strongly coupled electronic and nuclear degrees of freedom. Here we report the photoinduced PCET dynamics of a biomimetic model system investigated by means of transient IR and two-dimensional electronic–vibrational (2DEV) spectroscopies, IR spectroelectrochemistry (IRSEC), and calculations utilizing long-range-corrected hybrid density functionals. This collective experimental and theoretical effort provides a nuanced picture of the complicated dynamics and synergistic motions involved in photoinduced PCET. In particular, the evolution of the 2DEV line shape, which is highly sensitive to the mixing of vibronic states, is interpreted by accurate computational modeling of the charge separated state and is shown to represent a gradual change in electron density distribution associated with a dihedral twist that occurs on a 120 fs time scale.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Integration of Online Cross-Section Generation Capability with Depletion and Transient Solvers in Griffin

Griffin is a Multiphysics Object-Oriented Simulation Environment (MOOSE)-based reactor multiphysics analysis application jointly developed by Argonne and Idaho National Laboratories under the DOENE Nuclear Energy Advanced Modeling and Simulation (NEAMS) program. In FY25, an online crosssection generation capability based on the Self-Shielding Application Programming Interface (SSAPI) was demonstrated for TRISO-fueled reactor problems under steady-state conditions. This fiscal year, that capability was extended to support depletion and transient multiphysics calculations, enabling high-fidelity analyses that generate self-shielded cross sections on the fly from the actual evolving composition and temperature states rather than from pre-tabulated libraries. For depletion, a two-way coupling was established in which SSAPI computes compact-averaged self-shielded cross sections that the depletion solver then uses to advance the Bateman equations, with the updated compositions returned to SSAPI at each step; the depletion module was refactored to support both library-based and SSAPI-based cross sections, and additional logic was added to track daughter isotopes and to exclude minor isotopes for efficiency. For transient analysis, the SSAPI multigroup library was extended with the kinetics data required for time-dependent calculations, the Improved Quasi-Static (IQS) scheme was coupled with SSAPI, and several supporting capabilities were implemented, including a self-shielding treatment that lets control rods and drums move within a self-shielded model, which had previously been impossible and had ruled out rod- and drum-movement transients with on-the-fly cross sections altogether, a new mixing scheme for delayed-neutron precursor decay constants, a checkpoint-based restart workflow, and performance improvements such as pointwise cross-section interpolation and the bypassing of unnecessary Dancoff factor calculations. The implemented capabilities were verified against Serpent Monte Carlo solutions. For depletion, a prismatic pin-cell problem based on a Next Generation Nuclear Plant (NGNP) Very High Temperature Reactor benchmark showed excellent agreement, with eigenvalue differences within 200 pcm over the entire burnup range (up to 140 MWD/kgU) and fission-product and actinide inventories agreeing to within 0.8% and 2.5%, respectively; a heat-pipe microreactor assembly problem with a much higher fuel loading confirmed the same behavior and quantified the bias introduced when the multigroup equivalence effect is neglected. For transient analysis, a pin-cell problem with a step reactivity insertion and temperature feedback reproduced the analytically expected asymptotic power and showed close agreement between the direct and IQS solutions, and a two-dimensional microreactor core problem with control-drum rotation exercised the new moving-drum self-shielding treatment and demonstrated successful coupling of the online crosssection generation with both the direct and IQS transient methods. The capability was further exercised on a full-core pebble-bed problem, in which Griffin was coupled with the System Analysis Module (SAM) to simulate load-following operation of the gPBR with the Doppler feedback resolved at the TRISO fuel kernel temperature. These developments in Griffin provide a convenient, high-fidelity approach to cross-section generation for advanced thermal reactors with geometrically complex and highly heterogeneous configurations, including TRISO-fueled prismatic and pebble-bed systems, and support steady-state, depletion, and transient multiphysics calculations. They also enable self-shielded cross sections to be evaluated directly at the actual coupled state of the system, thereby establishing a foundation for high-fidelity, fully coupled multiphysics analysis of advanced reactors

Park, H.↗
DOE OSTI2020

Influence of 73 Rb on the ashes of accreting neutron stars

We find that the proton separation energy, S(p), of 73 Rb is –640(40) keV, deduced from the observation of β-delayed ground-state protons following the decay of 73 Sr. This lower-limit determination of the proton separation energy of 73 Rb coupled with previous upper limits from nonobservation, provides a full constraint on the mass excess with ΔM ( 73 Rb) = –46.01 ± 0.04 MeV. With this new mass excess and the excitation energy of the J π = 5/2 – isobaric-analog state (T = 3/2) in 73 Rb, an improved constraint can be put on the mass excess of 73Sr using the isobaric-multiplet mass equation (IMME), and we find ΔM( 73 Sr) = –31.98 ± 0.37 MeV. Furthermore, these new data were then used to study the composition of ashes on accreting neutron stars following Type I x-ray bursts. Counterintuitively, we find that there should be an enhanced fraction of A > 102 nuclei with more negative proton separation energies at the 72 Kr rp-process waiting point. Larger impurities of heavier nuclei in the ashes of accreting neutron stars will impact the cooling models for such astrophysical scenarios.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Magnetic Tilt Effect on Externally Driven Electromagnetic Ion Cyclotron (EMIC) Waves

Abstract We examine coupling of fluctuations in the solar wind with electromagnetic ion cyclotron (EMIC) waves in the magnetosphere using an advanced full‐wave simulation code, Petra‐M. Dipole tilt dramatically affects the coupling process. While very little wave power can reach the inner magnetosphere without tilt effects, a tilted dipole field dramatically increases the efficiency of the coupling process. Solar wind fluctuations incident at high magnetic latitude effectively reaches the ground along the field line and mode‐convert to linearly polarized field‐aligned propagating waves at the Alfvén and IIH resonances. Therefore, solar wind compressions efficiently drive linearly polarized EMIC waves when the dipole angle is tilted toward or away from the Sun‐Earth direction.

58 GEOSCIENCES↗
DOE OSTI2023

Examining Infrasound Propagation at High Spatial Resolution Using a Nodal Seismic Array

Infrasound—acoustic waves in the atmosphere below 20 Hz—is a useful monitoring tool. Topography and atmospheric structure strongly control infrasound propagation, and at common source–receiver distances neither of these effects can be ignored when quantitative source constraints are sought. Detailed spatial measurements of the infrasound wavefield would inform propagation models and improve source estimates. However, the “large-N” deployment strategy now well-known in seismology has not yet been realized for infrasound studies. Here, we use the 900-node seismic array from the 2014 Imaging Magma Under St. Helens (iMUSH) experiment as a proxy for a large-N infrasound network, by leveraging acoustic–seismic coupled arrivals. The active-source component of iMUSH consisted of 23 shallowly buried explosions around Mount Saint Helens volcano; these explosions produced epicentral infrasound recorded on the nodes. We find that the bulk presence of ground-coupled infrasound on the nodes is controlled by wind noise and source–receiver distance, with observed arrivals for eight explosions. Explosions with the most extensive coupling produce complex spatial waveform patterns across the array. These patterns are related to both topographic and atmospheric propagation effects, as well as spatially variable site (coupling) effects. We compare our observations to simple topographic diffraction and high-resolution wind advection models, and full-wave numerical simulations. We find strong spatial correlations between (a) coupled arrival strength and modeled topographic obstruction and (b) coupled arrival time and along-path winds. Our seismoacoustic analyses and results are applicable to other existing and future nodal seismic data sets and can expand the utility of such deployments.

58 GEOSCIENCES↗
DOE OSTI2022

Modelling of electrostatic ion-scale turbulence in divertor tokamaks with the gyrokinetic code $\mathrm{COGENT}$

Here, continuum gyrokinetic simulations of electrostatic ion scale turbulence are presented for the case of a diverted (single-null) tokamak geometry. The simulation model, implemented in the finite-volume code COGENT, solves the long-wavelength limit of the full-F gyrokinetic equation for ion species coupled to a vorticity equation for electrostatic potential variations, where a fluid model is used for an electron response. The model describes the ion scale ion temperature gradient (ITG) and resistive drift modes as well as neoclassical ion physics effects. Different turbulence regimes are observed depending on the plasma profiles, and the roles of a self-consistent background electric field and an X-point geometry are explored. In particular, increasing the pedestal density gradient and the corresponding radial electric field is demonstrated to suppress the ITG turbulence, whereas the same edge plasma background can still be destabilized by the resistive modes when the plasma resistivity is increased. The effects of X-point geometry are assessed by comparing cross-separatrix simulations with counterpart calculations performed for a toroidal annulus geometry. For the simulation parameters considered, similar global behaviour is observed in both cases, whereas strong local suppression of turbulence fluctuations is demonstrated near the X-point for the case of a single-null geometry.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Fluorine-Free Ion-Selective Membrane with Enhanced Mg 2+ Transport for Mg-Organic Batteries

Magnesium batteries offer a safer alternative for next-generation battery technology due to their insusceptibility to dendrite deposition. Selective membranes tailored for magnesium-ion conduction will unlock further technological advancement. Herein, we demonstrate fluorine-free magnesiated sulfonated poly(ether ether ketone) (Mg-SPEEK) selective membranes capable of facilitating magnesium-ion conduction while effectively rejecting soluble organic species. These membranes demonstrate a reversible Mg plating and stripping Coulombic efficiency (CE) of 85.4% and an ionic conductivity of 3.3 × 10 –4 S cm –1 at room temperature, surpassing those for a Mg-Nafion selective membrane. Theoretical density functional theory (DFT) calculations reveal that SPEEK possesses more localized charge centers along its backbone compared with Nafion, potentially facilitating enhanced ion conduction. Finally, full cells assembled with Mg-SPEEK coupled with the organic cathode pyrene-4,5,9,10-tetraone (PTO) and Mg metal demonstrated significantly improved capacity retention as compared to those assembled with conventional nonselective separators.

25 ENERGY STORAGE↗
DOE OSTI2024

Template-independent enzymatic synthesis of RNA oligonucleotides

Abstract RNA oligonucleotides have emerged as a powerful therapeutic modality to treat disease, yet current manufacturing methods may not be able to deliver on anticipated future demand. Here, we report the development and optimization of an aqueous-based, template-independent enzymatic RNA oligonucleotide synthesis platform as an alternative to traditional chemical methods. The enzymatic synthesis of RNA oligonucleotides is made possible by controlled incorporation of reversible terminator nucleotides with a common 3′-O-allyl ether blocking group using new CID1 poly(U) polymerase mutant variants. We achieved an average coupling efficiency of 95% and demonstrated ten full cycles of liquid phase synthesis to produce natural and therapeutically relevant modified sequences. We then qualitatively assessed the platform on a solid phase, performing enzymatic synthesis of severalN + 5 oligonucleotides on a controlled-pore glass support. Adoption of an aqueous-based process will offer key advantages including the reduction of solvent use and sustainable therapeutic oligonucleotide manufacturing.

Biotechnology & Applied Microbiology↗
DOE OSTI2021

Continuum gyrokinetic simulations of edge plasmas in single-null geometries

The first continuum gyrokinetic calculations of electrostatic ion scale turbulence are presented for the case of a diverted tokamak geometry. The simulation model solves the long-wavelength limit of the full-F gyrokinetic equation for ion species coupled to the quasi-neutrality equation for electrostatic potential variations, where a fluid model is used for an electron response. Furthermore, in order to facilitate simulations of highly-anisotropic microturbulence in the presence of strong magnetic shear and a magnetic X-point, a numerical algorithm utilizing a locally field-aligned multiblock coordinate system has been developed and implemented in the 5D finite-volume code COGENT. In this approach, the toroidal direction is divided into blocks, such that within each block, the cells are field-aligned and a non-matching grid interface is allowed at block boundaries. The toroidal angle corresponds to the “coarse” field-aligned coordinate, whereas the poloidal cross section, comprised of the radial and poloidal directions, is finely gridded to resolve short-scale perpendicular turbulence structures and to support accurate re-mapping (interpolation) at block boundaries. The 5D simulations explore cross-separatrix ion scale turbulence in the presence of a self-consistent radial electric field and address the effects of magnetic-shear stabilization in the X-point region.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Landscape of coexisting excitonic states in the insulating single-layer cuprates and nickelates

We present an ab initio study of the excitonic states of a prototypical high-temperature superconductor La 2 CuO 4 and compare them to the isostructural single-layer nickelate La 2 NiO 4 . A key difference in the low-energy electronic structure leads to very different excitonic behavior. Excitons in La 2 CuO 4 are delocalized and can freely move in the CuO 2 plane without disturbing the antiferromagnetic order. In contrast, in La 2 NiO 4 , we find the low-lying excitonic states to be extremely localized, producing a nearly flat dispersion. The theoretically obtained excitonic dispersion and behavior are in excellent agreement with RIXS observations. To classify the excitons, we project the electron-hole coupling onto each atomic site including the full manifold of atomic orbitals. We find the excitons to be composed of a linear combination of exciton classes, including Mott-Hubbard, d-d, and charge-transfer. The implication of these excitations to the high-T c pairing mechanism is also discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗