SEARCH · Engineering Papers

Results for “Configuration interaction”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 487 records · Page 27

All sources NASA NTRS DOE OSTI

DOE OSTI2023

Electromagnetic propulsion system

An electromagnetic propulsion system is provided. The system comprises first and second pluralities of stator coils wound about first and second axes, a plurality of support structures, first and second couplers that surround portions of the first and second pluralities of stator coils, and first and second pluralities of sets of rotor coils wound about axes that are parallel to the first and second axes. The stator coils are configured to receive electric current through an outside controller selecting appropriately coupled stator sections or through a sliding electrical contact system or bearing system to induce at least a first magnetic field. The plurality of support structures supports the first and second plurality of stator coils. The first and second couplers include notches and are oriented so that their notches pass over the plurality of support structures when the couplers move along the stator coils. The couplers may have an adjustable segment to close the notch. The sets of rotor coils are equidistantly attached to the couplers and are configured to receive electric current to induce magnetic fields that interact with the magnetic fields of the stator coils so that magnetic forces are applied to the plurality of rotor coils, thereby propelling the couplers along the stator coils.

Hartman, Seth↗

DOE OSTI2021

Hydropower Cyber-Physical Configurations

The U.S. Department of Energy’s Water Power Technologies Office funded Pacific Northwest National Laboratory, Argonne National Laboratory, and the National Renewable Energy Laboratory to develop a typology to characterize the variety and pervasiveness of cyber-physical configurations across the nation’s hydropower fleet. Outreach to owners and operators returned configurations for 275 hydropower plants or approximately 12% of the fleet. Components (OT and IT), systems, and connections among systems differed among plants according to function, age, position in the river cascade, and many other factors. Seven cyber-physical configuration types labeled A through I, included from 2 to dozens of plants. They were differentiated by how pervasive data and control connections were among cyber-physical components and how frequently control signals paired with data signals in a feedback loop. The flow of data and control within each type implies what cybersecurity vulnerabilities may exist, and what mitigation actions may be most effective. A self-assessment approach allows plant operators to identify the configuration type similar to their plant and link to the lessons learned and best practices information. The cyber-physical typology reinforces the idea that hydropower facilities vary widely, but it also identifies groups that highlight similarities in how their cyber-physical components interact. This helps address fleetwide cybersecurity needs by identifying a reasonable number of configuration types that share risks, vulnerabilities, and potential mitigations.

13 HYDRO ENERGY↗

DOE OSTI2024

New isomeric transition in Mg 36 : Bridging the N = 20 and N = 28 islands of inversion

Here, we observed a new isomeric γ transition at 168 keV in 36 Mg, with a half-life of T1/2=90⁢($^{+410}_{-50}$) ns. We propose that the observed transition deexcites a new 0 + isomeric state at 833 keV and populates the previously known first 2 + state. The existence of this isomer is consistent with the predictions of the large-scale shell-model calculations of 36 Mg using the sdpf-u-mix interaction. The observed excitation energy of the second 0 + state is caused by the small energy separation between two prolate-deformed configurations where the intruder configuration corresponds to two-neutron excitations from the sd to the pf shell. Within this interpretation, 36 Mg becomes the crossing point between nuclei in which ground state deformed/superdeformed configurations are caused by the dominance of N=20 intruders ( 32,34 Mg) and nuclei where deformed configurations are associated with the breaking of the N=28 closure and a large occupancy of the 1⁢p 3/2 neutron orbit ( 38 Mg and beyond). We found the lack of three-body monopole corrections in other effective interactions results in a predominance of N=20 intruder configurations past 38 Mg incompatible with our observation. We conclude that 36 Mg bridges the N=20 and N=28 islands of inversion, forming the so-called big island of deformation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Determining Catalytically Relevant Surfaces through Coverage-Dependent Lattice Gas Models: Carbon Adsorption on Fe(100)

Here, we have quantified the C–C lateral interactions on Fe(100) using a density functional theory (DFT)-parameterized lattice gas cluster expansion (LG CE) model trained using 265 unique configurations spanning a C coverage from 0 to 1 monolayer (ML). Our LG CE model shows high predictive accuracy with a leave-multiple-out cross-validation score of 10.2 and 16.6 meV/site for systems with and without the top two layers of Fe atoms fixed, respectively. Electronic ground-state structures identified from the lattice gas model (including the structures at 0 and 1 monolayers) were further used to generate ab initio phase diagrams under a range of temperatures and pressures. At low temperatures (<400 K), we found that the 1.0 monolayer structure is dominant, whereas at higher temperatures (>500 K), the 0.88 ML structure is most likely to form on the Fe surface. Interestingly, our model identified a c (2 × 2) ordered structure at 1/2 ML, which correlates well with previous DFT studies for carbon adsorption on iron surfaces and matches with the experimentally observed low-energy electron diffraction structure. Overall, the DFT-parameterized energies for the C/Fe system including effects of coverage and configurational space can further help in developing multiscale models for various heterogeneous reactions involving C–C and C–Fe interactions.

08 HYDROGEN↗

DOE OSTI2023

Systems and methods for determining ground water-surface water interactions

Systems for determining GW/SW interaction are provided. The systems can include: a sensing assembly comprising sensors for pressure, fluid conductivity, temperature, and transfer resistance; processing circuitry operatively coupled to the sensing assembly and configured to receive data from the sensing assembly and process the data to provide a GW/SW interaction, wherein the data includes pressure, fluid conductivity, temperature, transfer resistance data. Methods for determining GW/SW interaction are provided. The methods can include: receiving real time data including pressure, fluid conductivity, temperature, and transfer resistance; from at least some of the data received simulating the SW/GW interaction; and fitting the real time data with the simulated data to provide actual SW/GW interaction.

Johnson, Timothy C.↗

DOE OSTI2023

Systems and methods for determining ground water-surface water interactions

Johnson, Timothy C.↗

DOE OSTI2025

Spin Dynamics of Triple-𝐐 Magnetic Orderings in a Triangular Lattice: Implications for Multi-𝐐 Orderings in General Two-Dimensional Lattices

Multi-𝐐 magnetic structures on two-dimensional (2D) lattices provide a key route to realizing topological physics in 2D magnetism. A major experimental challenge is to unambiguously confirm their formation by excluding the possibility of topologically trivial multidomain single- or double-𝐐 magnetic orders, which cannot be distinguished using conventional diffraction techniques. Here, we propose that long-wavelength spin dynamics offers a universal diagnostic for triangular lattices: Triple-𝐐 orders that preserve rotational symmetry and single- or double-𝐐 orders that break it exhibit qualitatively distinct anisotropies in their Goldstone-mode velocities, stemming from fundamental differences in their underlying spin configurations. We validate this concept using the metallic triangular-lattice antiferromagnet Co 0.325 ⁢TaS 2 , which hosts both a stripe-type single-𝐐 state and a triple-𝐐 tetrahedral ordering at different temperatures. Using inelastic neutron-scattering and spin dynamics simulations, we first refine the spin Hamiltonian by fitting the paramagnetic excitation spectra, allowing us to develop an unbiased model independent of magnetic ordering. We then show that the observed velocity profiles of the Goldstone modes agree with the high-temperature model’s predictions: markedly anisotropic for the single-𝐐 phase and near isotropic for the triple-𝐐 phase. Importantly, this contrast persists across various exchange parameters, highlighting its model-independent nature and suggesting potential applicability to other 2D lattice systems. Beyond the long-wavelength regime, we present a substantial discrepancy between the measured and simulated magnon spectra exclusively in the triple-𝐐 phase. We attribute this discrepancy to magnon energy renormalization arising from order-of-magnitude-enhanced magnon-magnon interactions in the triple-𝐐 phase, due to its noncollinear configuration. This work provides universal insight into the dynamical properties of topological multi-𝐐 magnetic orderings in 2D lattice structures, offering a broadly applicable diagnostic to distinguishing them from topologically trivial single- or double-𝐐 counterparts. The unequivocal confirmation of the triple-𝐐 structure in Co 0.325 ⁢TaS 2 further establishes it as a prominent material platform for exploring topological spin textures in the genuine 2D limit.

Park, Pyeongjae [Oak Ridge National Laboratory (OR↗

DOE OSTI2020

Probing orientation-specific charge-dipole interactions between hexafluoroisopropanol and halides: A joint photoelectron spectroscopy and theoretical study

The interactions between hexafluoroisopropanol (HFIP) and halogen anions X? (F?, Cl?, Br?, and I?) have been investigated by negative ion photoelectron spectroscopy (NIPES) and ab initio calculations. The measured NIPE spectrum of each [HFIP·X]? (X = Cl, Br, and I) complex shows the identical pattern to the corresponding X? by shifting to the high electron binding energy side, indicative of formation of [HFIP···X?] structure, in which X? interacts with HFIP via charge-dipole interactions. However, the spectrum of [HFIP·F]? appears completely different from that of F?, and is more similar to the spectrum of the deprotonated HFIP anion (HFIP?H?). The geometry and electron density calculations indicate that a neutral HF molecule is formed upon HFIP interacting with F? via proton transfer, rendering a stable structure of [HFIP?H···HF]?. Two conformers of [HFIP?H·HF]? with HFIP being in synperiplanar and antiperiplanar configurations, respectively, are observed, providing direct experimental evidences to show the distinctly different and orientation-specific interactions between HFIP and halide anions.

Wang, Lei↗

DOE OSTI2021

Isotropic nature of the metallic Kagome ferromagnet Fe 3 Sn 2 at high temperatures.

Anisotropy and competing exchange interactions have emerged as two central ingredients needed for centrosymmetric materials to exhibit topological spin textures. Fe 3 Sn 2 is thought to have these ingredients as well, as it has recently been discovered to host room temperature skyrmionic bubbles with an accompanying topological Hall effect. We present small-angle inelastic neutron scattering measurements that unambiguously show that Fe3Sn2 is an isotropic ferromagnet below TC ≈ 660 K to at least 480 K – the lower temperature threshold of our experimental configuration. Fe 3 Sn 2 is known to have competing magnetic exchange interactions, correlated electron behavior, weak magnetocrystalline anisotropy, and lattice anisotropy; all of these features are thought to play a role in stabilizing skyrmions in centrosymmetric systems. Our results reveal that at elevated temperatures, there is an absence of significant magnetocrystalline anisotropy and that the system behaves as a nearly ideal isotropic exchange interaction ferromagnet, with a spin stiffness D(T = 480 K) = 168 meV Å2, which extrapolates to a ground state spin stiffness D(T = 0 K) = 231 meV Å2.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Quantum membrane phases in synthetic lattices of cold molecules or Rydberg atoms

Here, we calculate properties of dipolar interacting ultracold molecules or Rydberg atoms in a semisynthetic three-dimensional configuration—one synthetic dimension plus a two-dimensional real-space optical lattice or periodic microtrap array—using the stochastic Green's function quantum Monte Carlo method. Through a calculation of thermodynamic quantities and appropriate correlation functions, along with their finite-size scalings, we show that there is a second-order transition to a low-temperature phase in which two-dimensional “sheets” form in the synthetic dimension of internal rotational or electronic states of the molecules or Rydberg atoms, respectively. Simulations for different values of the interaction V, which acts between atoms or molecules that are adjacent both in real and synthetic space, allow us to compute a phase diagram. We find a finite-temperature transition at sufficiently large V as well as a quantum phase transition—a critical value V c below which the transition temperature vanishes.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2020

Accelerating Ab Initio Simulation via Nested Monte Carlo and Machine Learned Reference Potentials

As a corollary of the rapid advances in computing, ab initio simulation is playing an increasingly important role in modeling materials at the atomic scale. Two strategies are possible, ab initio Monte Carlo (AIMC) and molecular dynamics (AIMD) simulation. The former benefits from exact sampling from the correct thermodynamic distribution, while the latter is typically more efficient with its collective all-atom coordinate updates. In this study, using a relatively simple test model comprised of helium and argon, we show that AIMC can be brought up to, and even above, the performance levels of AIMD via a hybrid nested sampling/machine learning (ML) strategy. Here, ML provides an accurate classical reference potential (up to three-body explicit interactions) that can pilot long collective Monte Carlo moves that are accepted or rejected in toto à la nested Monte Carlo (NMC); this is in contrast to the single move nature of a naive implementation. Our proposed method only requires a small up front expense from evaluating the ab initio energies and forces of (100) random configurations for training. Importantly, our method does not totally rely on the trained, assuredly imperfect, interaction. We show that high performance and exact sampling at the desired level of theory can be realized even when the trained interaction has appreciable differences from the ab initio potential. Remarkably, at the highest levels of performance realized via our approach, a pair of statistically uncorrelated atomic configurations can be generated with (1) ab initio calculations.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2021

The hybrid topological longitudinal transmon qubit

We introduce a new hybrid qubit consisting of a Majorana qubit interacting with a transmon longitudinally coupled to a resonator. To do so, we equip the longitudinal transmon qubit with topological quasiparticles, supported by an array of heterostructure nanowires, and derive charge- and phase-based interactions between the Majorana qubit and the resonator and transmon degrees of freedom. Inspecting the charge coupling, we demonstrate that the Majorana self-charging can be eliminated by a judicious choice of charge offset, thereby maintaining the Majorana degeneracy regardless of the quasiparticles spatial arrangement and parity configuration. We perform analytic and numerical calculations to derive the effective qubit-qubit interaction elements and discuss their potential utility for state readout and quantum error correction. Further, we find that select interactions depend strongly on the overall superconducting parity, which may provide a direct mechanism to characterize deleterious quasiparticle poisoning processes.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Exotic Photonic Molecules via Lennard-Jones-like Potentials

Ultracold systems offer an unprecedented level of control of interactions between atoms. An important challenge is to achieve a similar level of control of the interactions between photons. Towards this goal, we propose a realization of a novel Lennard-Jones-like potential between photons coupled to the Rydberg states via electromagnetically induced transparency (EIT). This potential is achieved by tuning Rydberg states to a Förster resonance with other Rydberg states. In this work, we consider few-body problems in 1D and 2D geometries and show the existence of self-bound clusters (“molecules”) of photons. We demonstrate that for a few-body problem, the multibody interactions have a significant impact on the geometry of the molecular ground state. This leads to phenomena without counterparts in conventional systems: For example, three photons in two dimensions preferentially arrange themselves in a line configuration rather than in an equilateral-triangle configuration. Our result opens a new avenue for studies of many-body phenomena with strongly interacting photons.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Intruder band mixing in an ab initio description of 12 Be

The spectrum of 12 Be exhibits exotic features, e.g., an intruder ground state and shape coexistence, normally associated with the breakdown of a shell closure. While previous phenomenological treatments indicated the ground state has substantial contributions from intruder configurations, it is only with advances in computational abilities and improved interactions that this intruder mixing is observed in ab initio no-core shell model (NCSM) predictions. In this work, we extract electromagnetic observables and symmetry decompositions from the NCSM wave functions to demonstrate that the low-lying positive parity spectrum can be explained in terms of mixing of rotational bands with very different intrinsic structure coexisting within the low-lying spectrum. These observed bands exhibit an approximate SU(3) symmetry and are qualitatively consistent with Elliott model predictions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

A new frontier in laboratory physics: magnetized electron–positron plasmas

We describe here efforts to create and study magnetized electron–positron pair plasmas, the existence of which in astrophysical environments is well-established. Laboratory incarnations of such systems are becoming ever more possible due to novel approaches and techniques in plasma, beam and laser physics. Traditional magnetized plasmas studied to date, both in nature and in the laboratory, exhibit a host of different wave types, many of which are generically unstable and evolve into turbulence or violent instabilities. This complexity and the instability of these waves stem to a large degree from the difference in mass between the positively and the negatively charged species: the ions and the electrons. The mass symmetry of pair plasmas, on the other hand, results in unique behaviour, a topic that has been intensively studied theoretically and numerically for decades, but experimental studies are still in the early stages of development. A levitated dipole device is now under construction to study magnetized low-energy, short-Debye-length electron–positron plasmas; this experiment, as well as a stellarator device that is in the planning stage, will be fuelled by a reactor-based positron source and make use of state-of-the-art positron cooling and storage techniques. Relativistic pair plasmas with very different parameters will be created using pair production resulting from intense laser–matter interactions and will be confined in a high-field mirror configuration. We highlight the differences between and similarities among these approaches, and discuss the unique physics insights that can be gained by these studies.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

Nonane and Hexanol Adsorption in the Lamellar Phase of a Nonionic Surfactant: Molecular Simulations and Comparison to Ideal Adsorbed Solution Theory

Adsorption of n-nonane/1-hexanol (C9/C6OH) mixtures into the lamellar phase formed by a 50/50 w/w triethylene glycol mono-n-decyl ether (C10E3)/water system was studied using configurational-bias Monte Carlo simulations in the osmotic Gibbs ensemble. The interactions were described by the Shinoda–Devane–Klein coarse-grained force field. Prior simulations probing single-component adsorption indicated that C9 molecules preferentially load near the center of the bilayer increasing the bilayer thickness, whereas C6OH molecules are more likely to be found near the interface of the polar and non-polar moieties swelling the bilayer in the lateral dimension. Here, we extend this work to binary C9/C6OH adsorption to probe whether the difference in the spatial preferences may lead to a synergistic effect and enhanced loadings for the mixture. Comparing loading trends and the thermodynamics of binary adsorption to unary adsorption reveals that C9–C9 interactions lead to the largest enhancement, whereas C9–C6OH and C6OH–C6OH interactions are less favorable for this bilayer system. As a result, ideal adsorbed solution theory yields satisfactory predictions of the binary loading.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Visualizing the unusual spectral weight transfer in DyBa2Cu3O7–δ thin film

Abstract We report a Spectroscopic Imaging Scanning Tunneling Microscopy (SI-STM) study of a DyBa 2 Cu 3 O 7-δ (DBCO) thin film ( T c ~ 79 K) synthesized by the molecular beam epitaxy (MBE). We observed an unusual transfer of spectral weight in the local density of states (LDOS) spectra occurring only within the superconducting gap. By a systematic control of the tip-sample distance and the junction resistance, we demonstrate that the spectral weight transfer can be switched at a nano-meter length scale. These results suggest that an interaction between the STM tip and the sample alters the electronic configurations in the film. This probably originates from a combination of an intrinsic band bending at the interface between the surface and the bulk, and a tip-induced band bending. These results may open a new avenue for band engineering and applications of thin films of high- T c cuprates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Impact of the coordination of multiple Lewis acid functions on the electronic structure and v n configuration of a metal center

Here, the covalent bond classification (CBC) method represents a molecule as ML l X x Z z by evaluating the total number of L, X and Z functions interacting with M. The CBC method is a simplistic approach that is based on the notion that the bonding of a ligating atom (or group of atoms) can be expressed in terms of the number of electrons it contributes to a 2-electron bond. In many cases, the bonding in a molecule of interest can be described in terms of a 2-center 2-electron bonding model and the ML l X x Z z classification can be derived straightforwardly by considering each ligand independently. However, the bonding within a molecule cannot always be described satisfactorily by using a 2-center 2-electron model and, in such situations, the ML l X x Z z classification requires a more detailed consideration than one in which each ligand is treated in an independent manner. The purpose of this article is to provide examples of how the ML l X x Z z classification is obtained in the presence of multicenter bonding interactions. Specific emphasis is given to the treatment of multiple π-acceptor ligands and the impact on the v n configuration, i.e. the number of formally nonbonding electrons on an element of interest.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗