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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 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Electron Configuration Modulation Induced Stabilized 1T-MoS 2 for Enhanced Sodium Ion Storage

1T-MoS 2 has become an ideal anode for sodium-ion batteries (SIBs). However, the metastable feature of 1T-MoS 2 makes it difficult to directly synthesize under normal conditions. In addition, it easily transforms into 2H phase via restacking, resulting in inferior electrochemical performance. Here, the electron configuration of Mo 4d orbitals is modulated and the stable 1T-MoS 2 is constructed by nickel (Ni) introduction (1T-Ni-MoS 2 ). The original electron configuration of Mo 4d orbitals is changed via the electron injection by Ni, which triggers the phase transition from 2H to 1T phase, thus improving the electrical conductivity and accelerating the redox kinetics of the material. Consequently, 1T-Ni-MoS 2 exhibits superior rate capability (266.8 mAh g -1 at 10 A g -1 ) and excellent cycle life (358.7 mAh g -1 at 1 A g -1 after 350 cycles). In addition, the assembled Na 3 V 2 (PO 4 ) 3 /C||1T-Ni-MoS 2 full cells deliver excellent electrochemical properties and show great prospects in energy storage devices.

1T-MoS2↗
DOE OSTI2022

Local Atomic Configuration Control of Superconductivity in the Undoped Pnictide Parent Compound BaFe 2 As 2

Emergent superconductivity is strongly correlated with the symmetry of local atomic configuration in the parent compounds of iron-based superconductors. While chemical doping or hydrostatic pressure can change the local geometry, conventional approaches do not provide a clear pathway in predictably tuning the detailed atomic arrangement due to the parent compound’s complicated structural deformation in the presence of the tetragonal-to-orthorhombic phase transition. Here, we demonstrate a systematic approach to manipulate local structural configurations in BaFe 2 As 2 epitaxial thin films by controlling two independent structural factors, orthorhombicity (in-plane anisotropy) and tetragonality (out-of-plane/in-plane balance), from lattice parameters. We tune superconductivity without doping utilizing both structural factors separately and controlling local tetrahedral coordination in the designed thin film heterostructures with substrate clamping and biaxial strain. We further show this allows quantitative control of the structural phase transition, the associated magnetism, and superconductivity in parent material BaFe 2 As 2 . Furthermore, this approach will advance the development of tunable thin film superconductors in a reduced dimension.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Applying Configurational Complexity to the 2D Ruddlesden–Popper Crystal Structure

The layered Ruddlesden–Popper crystal structure can host a broad range of functionally important behaviors. In this work, we establish extraordinary configurational disorder in a layered Ruddlesden–Popper (RP) structure using entropy stabilization assisted synthesis. A protype A 2 CuO 4 RP cuprate oxide with five cations on the A-site sublattice is designed and fabricated into epitaxial single crystal films using pulsed laser deposition. When grown on a near lattice matched substrate, the (La 0.2 Pr 0.2 Nd 0.2 Sm 0.2 Eu 0.2 ) 2 CuO 4 film features a T'-type RP structure with uniform A-site cation mixing and square-planar CuO4 units. These observations are made with a range of combined characterizations using X-ray diffraction, atomic-resolution scanning transmission electron microscopy, energy-dispersive X-ray spectroscopy, and X-ray absorption spectroscopy measurements. It is further found that heteroepitaxial strain plays an important role in crystal phase formation during synthesis. Compressive strain over ~1.5% results in the formation of a non-RP cubic phase consistent with a Cu X 2O 4 spinel structure. The ability to manipulate configurational complexity and move between 2D layered RP and 3D cubic crystal structures in cuprate and related materials promises to enable flexible design strategies for a range of functionalities, such as magnetoresistance, unconventional superconductivity, ferroelectricity, catalysis, and ion transport.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Polarizabilities of neutral atoms and atomic ions with a noble gas electron configuration

Atomic polarizabilities play an important role in the development of force fields for molecular simulations, as well as for the development of qualitative concepts of atomic and molecular behavior. Coupled cluster theory at the coupled cluster singles doubles triples level with very large correlation-consistent basis sets with extended diffuse functions has been used to predict the polarizabilities of the atomic neutrals, mono-cations and mono-anions with a noble gas configuration. Additional corrections for scalar relativistic and spin–orbit effects were also included for the electron configurations of Kr, Xe, and Rn. The results are in excellent agreement with experiment or with other high level calculations where available. The current results for most of these species represent the best available values for the polarizabilities. The results show that the polarizability of H - is very difficult to calculate without extremely diffuse functions. The polarizability of H - is the largest value, 34.05 Å 3 , calculated for all species in the current study. The polarizabilities of the remaining halogen anions are also the best available values. The polarizabilities of the halogen anions (excluding F - ) and H - have a linear correlation with the electron affinity of the neutral atom. Spin– orbit effects, even for closed shell species, cannot be ignored for quantitative accuracy, and the inclusion of spin–orbit effects for Fr + , Rn, and At - increases the polarizability by 4%, 6%, and 15%, respectively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

A parallel, distributed memory implementation of the adaptive sampling configuration interaction method

The many-body simulation of quantum systems is an active field of research that involves several different methods targeting various computing platforms. Many methods commonly employed, particularly coupled cluster methods, have been adapted to leverage the latest advances in modern high-performance computing. Selected configuration interaction (sCI) methods have seen extensive usage and development in recent years. However, the development of sCI methods targeting massively parallel resources has been explored only in a few research works. Here, we present a parallel, distributed memory implementation of the adaptive sampling configuration interaction approach (ASCI) for sCI. In particular, we will address the key concerns pertaining to the parallelization of the determinant search and selection, Hamiltonian formation, and the variational eigenvalue calculation for the ASCI method. Load balancing in the search step is achieved through the application of memory-efficient determinant constraints originally developed for the ASCI-PT2 method. The presented benchmarks demonstrate near optimal speedup for ASCI calculations of Cr 2 (24e, 30o) with 10 6 , 10 7 , and 3 × 10 8 variational determinants on up to 16 384 CPUs. Importantly, to the best of the authors’ knowledge, this is the largest variational ASCI calculation to date.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Taming the virtual space for incremental full configuration interaction

Incremental full configuration interaction (iFCI) closely approximates the FCI limit with polynomial cost through a many-body expansion of the correlation energy, providing highly accurate total energies within a given basis set. To extend iFCI beyond previous basis set limitations, this work introduces a novel natural orbital (NO) screening approach, incremental NO full configuration interaction (iNO-FCI). By consideration of the importance of virtual orbital selection in the convergence of iFCI, iNO-FCI maximizes the consistency between orbitals selected for each correlated body. iNO-FCI employs a principle of cancellation of errors and ensures that the same set of virtual NOs is used for interdependent terms. Here, this strategy significantly reduces computational cost without compromising precision. Computational savings of up to 95% are demonstrated, allowing access to larger basis sets that were previously computationally prohibitive. iNO-FCI is herein introduced and benchmarked for several difficult test cases involving double-bond dissociation, biradical systems, conjugated π systems, and the spin gap of a Cu-based transition metal complex.

Correlation energy↗
DOE OSTI2025

Revealing symmetry-broken superconducting configurations by density functional theory

A coherent theory for the superconductivity of both conventional and unconventional superconductors is currently lacking. Here we show that superconductivity arises from the formation of a symmetry-broken superconducting configuration (SCC) due to atomic perturbation of the normal conducting configuration (NCC). This electron–phonon interaction creates straight one-dimensional tunnels (SODTs) for charge density of electrons and/or holes as revealed by the calculations based on density functional theory (DFT). The SODTs act as resistance-free superhighways and are correlated to the Cooper pairs in the Bardeen–Cooper–Schrieffer (BCS) theory. The formation of SODTs implies that the electron–phonon interaction in the BCS theory can be represented by the difference in charge densities between SCC and NCC predicted by DFT. The present work highlights that in conventional superconductors, SODTs are embedded within the bulk materials and are easily destroyed by phonon vibrations, resulting in a low critical superconducting temperature (T C ). Conversely, in unconventional superconductors such as YBa 2 Cu 3 O 7 (YBCO 7 ), SODTs are protected by a layered pontoon structure with very weak bonding to the bulk materials, maintaining SODTs’ stability at higher temperatures and leading to a much higher T C . The present approach is validated for 14 conventional superconductors of 18 pure elements and MgB 2 examined in this work, including the presently predicted superconductivity in Cu, Ag, Au, Sb, Bi, and MgB 2 at 0 K and 0 GPa, and one unconventional superconductor of YBCO 7 . Our discovery indicates that DFT can be a practical tool for predicting superconductors, enabling a systematic search for new superconducting materials in the future.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Predicted thresholds for RMP ELM suppression access in double-null configurations

Modeling of DIII-D plasmas spanning shapes from single to double-null (DN) reveals new insights into the nature of resonant magnetic perturbation (RMP) conditions necessary for edge-localized mode (ELM) suppression. The suppression of ELMs with RMPs has proven difficult in DN configurations, where no device has thus far reported any hints of suppression. Modeling using the GPEC code finds a reduced high-field side response closer to DN shaping. The resulting synthetic diagnostic measurements are consistent with what has been observed in experiments on DIII-D, validating the plasma response model in this regime. While common metrics for suppression do not illustrate a clear distinction between single-null (SN) and DN cases, the pedestal top resonant field does show a ∼20% decrease at DN shaping in modeling. Field penetration is assessed using linear tearing theory, which demonstrates a lack of sufficient pedestal top resonant flux in the DN shape, requiring at least 1.5 × greater RMP coil currents than what was used in experiment. Analysis from drift kinetic simulations further indicate up to 2 × larger critical island widths are required at the pedestal top for tearing mode growth compared to SN cases. Effective island widths inferred from 3D ideal MHD are also analyzed, where maximum widths in lab coordinates indicate a threshold of ∼18–24× the ion gyroradius for sufficient profile flattening for ELM suppression. These results suggest that ELM suppression may be possible in DN with sufficiently large RMP coil amplitude. Future prospects of achieving RMP ELM suppression in the DN configuration may involve going to lower triangularity, which is also highlighted in this work.

RMP ELM suppression↗
DOE OSTI2022

Natural orbitals for the ab initio no-core configuration interaction approach

Ab initio no-core configuration interaction (NCCI) calculations for the nuclear many-body problem have traditionally relied upon an antisymmetrized product (Slater determinant) basis built from harmonic oscillator orbitals. The accuracy of such calculations is limited by the finite dimensions which are computationally feasible for the truncated many-body space. We therefore seek to improve the accuracy obtained for a given basis size by optimizing the choice of single-particle orbitals. Natural orbitals, which diagonalize the one-body density matrix, provide a basis which maximizes the occupation of low-lying orbitals, thus accelerating convergence in a configuration-interaction basis, while also possibly providing physical insight into the single-particle structure of the many-body wave function. We describe the implementation of natural orbitals in the NCCI framework and examine the nature of the natural orbitals thus obtained, the properties of the resulting many-body wave functions, and the convergence of observables. After taking 3 He as an illustrative testbed, we explore aspects of NCCI calculations with natural orbitals for the ground state of the p-shell neutron halo nucleus 6 He .

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Cross-shell excited configurations in the structure of 34 Si

The cross-shell excited states of 34 Si have been investigated via β decays of the 4 − ground state and the 1 + isomeric state of 34 Al. Since the valence protons and valence neutrons occupy different major shells in the ground state as well as the intruder 1 + isomeric state of 34 Al, intruder levels of 34 Si are populated via allowed β decays. Spin assignments to such intruder levels of 34 Si were established through γ-γ angular correlation analysis for the negative-parity states. The configurations of such intruder states play crucial roles in our understanding of the N = 20 shell gap evolution. A configuration interaction model derived from the FSU Hamiltonian was utilized in order to interpret the intruder states in 34 Si. Furthermore, shell model interaction derived from a more fundamental theory with the valence space in medium similarity renormalization group method was also employed to interpret the structure of 34 Si.

20 ≤ A ≤ 38↗
DOE OSTI2021

Probing configurational disorder in ZnGeN 2 using cluster-based Monte Carlo

ZnGeN 2 is sought as a semiconductor with comparable lattice constant to GaN and tunable band gap for integration in optoelectronic devices. Configurational disorder on the cation sublattice of ZnGeN 2 can strongly modify the electronic structure compared to the ordered material, and both ordered and disordered forms of ZnGeN 2 are candidates for light-emitting diodes and other emitters. The nonisovalent character of the disordered species (Zn 2+ and Ge 4+ ) subjects the cation ordering to strong short-range order effects. To model these effects, we use Monte Carlo (MC) simulations utilizing a cluster expansion to approximate formation enthalpy. Representative disordered configurations in 1024-atom supercells are relaxed in density functional theory calculations. From the MC structures, we extract a short-range order parameter (the N-cation coordination motif), and two long-range order parameters (Bragg-Williams and stretching parameters), and examine their correlations. We perform a thermodynamic integration to determine the mixing entropy and free energy. ZnGeN 2 exhibits a first-order phase transition with pronounced discontinuities in enthalpy and entropy, as well as in the structural order parameters. We discuss the relationship between the effective temperature used in the MC simulation and the growth temperatures in experiment in relation to the crossover from the nonequilibrium to the equilibrium growth regime. This work expands on current models of site disorder in ZnGeN 2 and provides atomic structure models with a systematic variation of the degree of cation disorder.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

A New Configuration of Paralleled Modular ANPC Multilevel Converter Controlled by an Improved Modulation Method for 1 MHz, 1 MW EV Charger

In this work, a new configuration of the modular multilevel converter (MLC) based on the parallel connection of three-level active-neutral-point-clamped (3L-ANPC) cells as well as its improved modulation method is proposed for 1 MHz, 1 MW electric vehicle (EV) megacharger. In the proposed paralleled modular ANPC-MLC, only six high-frequency silicon carbide (SiC) power switches operating at 333 kHz are required to generate 1 MHz switching frequency spectrum. Moreover, the operating voltage of all power devices is halved, the magnitude of the first switching frequency harmonic cluster is decreased by the factor of five, and the load current is equally distributed between the 3L-ANPC legs by employing the proposed improved modulation method. Hence, the modularity, efficiency, and power density of the proposed converter are notably increased, whereas the value of passive components and the overall switching loss are remarkably decreased. In addition, an optimized design of the one 3L-ANPC cell of the proposed paralleled modular ANPC-MLC for 1 MHz, 1MW EV megacharger using Ansys SIwave, Icepak, and Q3D finite element method platforms is presented and analyzed in detail. The provided experimental results of the down-scaled setup verify the feasibility and viability of the proposed configuration as well as its improved switching pattern.

42 ENGINEERING↗
DOE OSTI2025

Influence of Mo- and Ga-Supported HZSM-5 Co-Catalyst Configuration in Microwave-Assisted Methane and Ethane Dehydroaromatization

Microwave (MW)-assisted dehydroaromatization (DHA) using an Mo-supported HZSM-5 catalyst (Mo/HZSM-5) enhances the value of natural gas resources by converting stranded or underutilized natural gas into value-added chemicals in modular microwave reactor systems. This approach offers the potential to generate economic value. However, natural gas mixtures often contain multiple components, including ethane (C2H6) and propane (C3H8), which complicate the reaction pathways. Ga-supported HZSM-5 (Ga/HZSM-5) catalysts are generally inactive toward CH4 but exhibit higher activity toward C2H6 and C3H8. Therefore, investigating the combination of Mo/HZSM-5 and Ga/HZSM-5 in various catalyst bed configurations is essential. This study explores different co-catalyst bed configurations and CH4/C2H6 feed compositions to determine the most effective way for enhanced natural gas conversion and benzene production.

cocatalyst bed configuration↗
DOE OSTI2021

Cluster Configuration Spaces of Finite Type

For each Dynkin diagram $D$, we define a ''cluster configuration space'' ${\mathcal{M}}_D$ and a partial compactification ${\widetilde {\mathcal{M}}}_D$. For $D = A_{n-3}$, we have ${\mathcal{M}}_{A_{n-3}} = {\mathcal{M}}_{0,n}$, the configuration space of $n$ points on ${\mathbb P}^1$, and the partial compactification ${\widetilde {\mathcal{M}}}_{A_{n-3}}$ was studied in this case by Brown. The space ${\widetilde {\mathcal{M}}}_D$ is a smooth affine algebraic variety with a stratification in bijection with the faces of the Chapoton-Fomin-Zelevinsky generalized associahedron. The regular functions on ${\widetilde {\mathcal{M}}}_D$ are generated by coordinates $u_\gamma$, in bijection with the cluster variables of type $D$, and the relations are described completely in terms of the compatibility degree function of the cluster algebra. As an application, we define and study cluster algebra analogues of tree-level open string amplitudes.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1989

A Patched-Grid Algorithm for Complex Configurations Directed Towards the F/A-18 Aircraft

A patched-grid algorithm for the analysis of complex configurations with an implicit, upwind-biased Navier-Stokes solver is presented. Results from both a spatial-flux and a time-flux conservation approach to patching across zonal boundaries are presented. A generalized coordinate transformation with a biquadratic geometric element is used at the zonal interface in order to treat highly stretched viscous grids and arbitrarily-shaped zonal boundaries. Applications are made to the F-18 forebody-strake configuration at subsonic, high-alpha conditions. Computed surface flow patterns compare well with ground-based and flight-test results; the large effect of Reynolds number on the forebody flow-field is shown.

High alpha research vehicle↗
NASA NTRS2014

Dynamic Airspace Configuration

In air traffic management systems, airspace is partitioned into regions in part to distribute the tasks associated with managing air traffic among different systems and people. These regions, as well as the systems and people allocated to each, are changed dynamically so that air traffic can be safely and efficiently managed. It is expected that new air traffic control systems will enable greater flexibility in how airspace is partitioned and how resources are allocated to airspace regions. In this talk, I will begin by providing an overview of some previous work and open questions in Dynamic Airspace Configuration research, which is concerned with how to partition airspace and assign resources to regions of airspace. For example, I will introduce airspace partitioning algorithms based on clustering, integer programming optimization, and computational geometry. I will conclude by discussing the development of a tablet-based tool that is intended to help air traffic controller supervisors configure airspace and controllers in current operations.

airspace↗
NASA NTRS2014

Shielding Characteristics Using an Ultrasonic Configurable Fan Artificial Noise Source to Generate Modes - Experimental Measurements and Analytical Predictions

An Ultrasonic Configurable Fan Artificial Noise Source (UCFANS) was designed, built, and tested in support of the NASA Langley Research Center's 14x22 wind tunnel test of the Hybrid Wing Body (HWB) full 3-D 5.8% scale model. The UCFANS is a 5.8% rapid prototype scale model of a high-bypass turbofan engine that can generate the tonal signature of proposed engines using artificial sources (no flow). The purpose of the program was to provide an estimate of the acoustic shielding benefits possible from mounting an engine on the upper surface of a wing; a flat plate model was used as the shielding surface. Simple analytical simulations were used to preview the radiation patterns - Fresnel knife-edge diffraction was coupled with a dense phased array of point sources to compute shielded and unshielded sound pressure distributions for potential test geometries and excitation modes. Contour plots of sound pressure levels, and integrated power levels, from nacelle alone and shielded configurations for both the experimental measurements and the analytical predictions are presented in this paper.

Artifical Noise↗
NASA NTRS2018

The Twisted Configuration of the Martian Magnetotail: MAVEN Observations

Measurements provided by the Mars Atmosphere and Volatile EvolutioN (MAVEN) spacecraft are analyzed to investigate the Martian magnetotail configuration as a function of interplanetary magnetic field (IMF) BY. We find that the magnetotail lobes exhibit a ~45deg twist, either clockwise or counterclockwise from the ecliptic plane, up to a few Mars radii downstream. Moreover, the associated cross-tail current sheet is rotated away from the expected location for a Venus-like induced magnetotail based on nominal IMF draping. Data-model comparisons using magnetohydrodynamic simulations are in good agreement with the observed tail twist. Model field line tracings indicate that a majority of the twisted tail lobes are composed of open field lines, surrounded by draped IMF. We infer that dayside magnetic reconnection between the crustal fields and draped IMF creates these open fields and may be responsible for the twisted tail configuration, similar to what is observed at Earth.

Martian↗