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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 1,279 records · Page 71
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Probing Noncovalent Interaction Strengths of Host-Guest Complexes Using Negative Ion Photoelectron Spectroscopy

Noncovalent interactions (NCIs) are crucial for the formation and stability of host-guest complexes, which have wide-ranging implications across various fields, including biology, chemistry, materials science, pharmaceuticals, and environmental science. However, since NCIs are relatively weak and sensitive to bulk perturbation, direct and accurate measurement of their absolute strength has always been a significant challenge. This concept article aims to demonstrate the gas-phase electrospray ionization (ESI)-negative ion photoelectron spectroscopy (NIPES) as a direct and precise technique to measure the absolute interaction strength, probe nature of NCIs, and reveal the electronic structural information for host-guest complexes. Here, our recent studies in investigating various host-guest complexes that involve various types of NCIs such as anion–π, (di)hydrogen bonding, charge-separated ionic interactions, are overviewed. Finally, a summary and outlook are provided for this field.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Data‐driven variational method for discrepancy modeling: Dynamics with small‐strain nonlinear elasticity and viscoelasticity

Abstract The effective inclusion of a priori knowledge when embedding known data in physics‐based models of dynamical systems can ensure that the reconstructed model respects physical principles, while simultaneously improving the accuracy of the solution in the previously unseen regions of state space. This paper presents a physics‐constrained data‐driven discrepancy modeling method that variationally embeds known data in the modeling framework. The hierarchical structure of the method yields fine scale variational equations that facilitate the derivation of residuals which are comprised of the first‐principles theory and sensor‐based data from the dynamical system. The embedding of the sensor data via residual terms leads to discrepancy‐informed closure models that yield a method which is driven not only by boundary and initial conditions, but also by measurements that are taken at only a few observation points in the target system. Specifically, the data‐embedding term serves as residual‐based least‐squares loss function, thus retaining variational consistency. Another important relation arises from the interpretation of the stabilization tensor as a kernel function, thereby incorporating a priori knowledge of the problem and adding computational intelligence to the modeling framework. Numerical test cases show that when known data is taken into account, the data driven variational (DDV) method can correctly predict the system response in the presence of several types of discrepancies. Specifically, the damped solution and correct energy time histories are recovered by including known data in the undamped situation. Morlet wavelet analyses reveal that the surrogate problem with embedded data recovers the fundamental frequency band of the target system. The enhanced stability and accuracy of the DDV method is manifested via reconstructed displacement and velocity fields that yield time histories of strain and kinetic energies which match the target systems. The proposed DDV method also serves as a procedure for restoring eigenvalues and eigenvectors of a deficient dynamical system when known data is taken into account, as shown in the numerical test cases presented here.

Masud, Arif↗
DOE OSTI2019

Li 15 P 4 S 16 Cl 3 , a Lithium Chlorothiophosphate as a Solid-State Ionic Conductor

Tremendous efforts have been devoted to the design of solid Li + electrolytes and the development of all-solid-state batteries. Compared with conventional Li-ion batteries, which use flammable liquid organic electrolytes, all-solid-state batteries show significant advantages in safety. In this work, a novel lithium chlorothiophosphate compound, Li 15 P 4 S 16 Cl 3 , is discovered. The crystal structure and electrochemical properties are investigated. Li 15 P 4 S 16 Cl 3 can be synthesized as a pure phase via a facile solid-state reaction by heating a ball-milled mixture of Li 2 S, P 2 S 5 , and LiCl at 360 °C. The crystal structure of Li 15 P 4 S 16 Cl 3 was refined against neutron and synchrotron powder X-ray diffraction data, revealing that it crystallizes in the space group $I\bar{4}3d$. Furthermore, the Li + transport in Li 15 P 4 S 16 Cl 3 was also investigated by multiple solid-state NMR methods, including variable-temperature NMR line-shape analysis, NMR relaxometry, and pulsed-field-gradient NMR. Li 15 P 4 S 16 Cl 3 shows good thermodynamic stability and can be synthesized at relatively low temperature. Although it exhibits a low ionic conductivity at room temperature, it can serve as a new motif crystal structure for the design and development of new solid-state electrolytes.

25 ENERGY STORAGE↗
DOE OSTI2024

Understanding the Effect of Curvature on the Magnetization Reversal of Three-Dimensional Nanohelices

Comprehending the interaction between geometry and magnetism in three-dimensional (3D) nanostructures is important to understand the fundamental physics of domain wall (DW) formation and pinning. Here, we use focused-electron-beam-induced deposition to fabricate magnetic nanohelices with increasing helical curvature with height. Using electron tomography and Lorentz transmission electron microscopy, we reconstruct the 3D structure and magnetization of the nanohelices. The surface curvature, helical curvature, and torsion of the nanohelices are then quantified from the tomographic reconstructions. Furthermore, by using the experimental 3D reconstructions as inputs for micromagnetic simulations, we can reveal the influence of surface and helical curvature on the magnetic reversal mechanism. Hence, we can directly correlate the magnetic behavior of a 3D nanohelix to its experimental structure. In conclusion, these results demonstrate how the control of geometry in nanohelices can be utilized in the stabilization of DWs and control of the response of the nanostructure to applied magnetic fields.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Switchable electronic and enhanced magnetic properties of CrI 3 edges

Owing to its novel electronic and magnetic properties, two-dimensional CrI 3 has great potential in the application of spintronic devices. However, as an inevitable line defect, the properties of the edges of CrI 3 remain elusive. Here, via first-principles calculations with spin–orbit coupling, we investigated the thermodynamic stabilities, electronic and magnetic properties of thirteen CrI 3 edges with different structures. We showed that zigzag edges are more stable than armchair edges, and a CrI 3 nanoribbon can be either metallic or insulating depending on its chemical growth conditions. Here, the edge stability and associated electronic properties can be understood in terms of the octahedron ligand field and electron counting model. In most cases, both the magnetic moment and Curie temperature can be enhanced by edges, which are in startle contrast to the surfaces of three-dimensional ferromagnetic materials, where a magnetic dead layer is often observed.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Modeling of surface mechanical behaviors of soft elastic solids: theory and examples

Surfaces of soft solids can have significant surface stress, extensional modulus and bending stiffness. Previous theoretical studies have usually examined cases in which both the surface stress and bending stiffness are constant, assuming small deformation. In this work we consider a general formulation in which the surface can support large deformation and carry both surface stresses and surface bending moments. We show that the large deformation theory can be reduced to the classical linear theory (Shuttleworth equation). We obtain exact solutions for problems of an inflated cylindrical shell and bending of a plate with a finite thickness. Our analysis illustrates the different manners in which surface stiffening and surface bending stabilize these structures. We discuss how the complex surface constitutive behaviors affect the stress field of the bulk. Our calculation provides insights into effects of strain-dependent surface stress and surface bending in the large deformation regime, and can be used as a model to implement surface finite elements to study large deformation of complex structures.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Self-consistent core-pedestal ITER scenario modeling

The purpose of these integrated ITER simulations is to identify dependencies that can impact the performance of ITER. The dependence of fusion power production, temperature and density pedestals, and core profiles on varying magnetic-q, edge density fueling strength, neoclassical transport, magnetic field strength, and alpha heating, are examined. It is noted that ion modes usually dominate the interior, while electron modes dominate the barrier. The electron mode without flow shear is substantially stronger. The q increase tends to cause more kinetic ballooning modes at the edge and the q decrease means that the peeling is getting worse, but the ballooning is getting better. The large edge q tends to provide hollow density while small edge q gives normal density profile. This is consistent with the observation that the density of particles is inversely proportional to the density of the plasma current. The rise in the source of the edge particle increases the density of the edge and the reaction rate close to the edge increases temperature fluxes, resulting in weak pedestal barriers. When neoclassical transport is turned off or the strength of B-field is increased, the pronounced edge barriers are identified. In addition, a distinct effect on the magnetohydrodynamic (MHD) modes is observed due to the increased B-field. The interesting aspect is that the barrier collapses about q = 2 as the stability of MHD has decreased to replace the barrier with a continuous slope but with roughly the same fusion power. This would actually be good for a reactor. The slope of the H-mode pedestal is found to be reduced due to the alpha heating. It is expected that the problem of edge-localized modes causing damage to the first wall will be eased. The effects of circular, elongated, and general geometry on plasma profiles are also compared and contrasted. The circular geometry has a hollow density profile and no edge or internal thermal transport barrier (ETB or ITB). However, both ETBs and ITBs can be found in the elongated geometry. In general geometry, there is a weaker ETB, comparable ITBs, but a higher edge particle transport barrier than in elongated geometry. Higher density near the edge, on the other hand, causes more wall erosion, so elongated geometry might be the best option.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Alternating and Gaussian Fermionic Isometric Tensor Network States

Isometric tensor networks in two dimensions enable efficient and accurate study of quantum many-body states, yet the effect of the isometric restriction on the represented quantum states is not fully understood. We address this question in two main contributions. First, we introduce an improved variant of isometric tensor network states (isoTNS) in two dimensions, where the isometric arrows on the columns of the network alternate between pointing upward and downward; hence the name alternating isometric tensor network states. Second, we introduce a numerical tool—the isometric Gaussian fermionic TNS (isoGfTNS)—that incorporates isometric constraints into the framework of Gaussian fermionic tensor network states. We demonstrate in numerous ways that alternating isoTNSs represent many-body ground states of two-dimensional quantum systems significantly better than the original isoTNSs. First, we show that the entanglement in an isoTNS is mediated along the isometric arrows and that alternating isoTNSs mediate entanglement more efficiently than conventional isoTNSs. Second, alternating isoTNSs correspond to a deeper, and thus more representative, sequential-circuit construction of depth 𝒪⁢(𝐿𝑥 ⋅𝐿𝑦) compared to the original isoTNSs of depth 𝒪⁢(𝐿𝑥 +𝐿𝑦). Third, using the Gaussian framework and gradient-based energy minimization, we provide numerical evidence of better bond-dimension scaling and variational energy of alternating isoGfTNSs for ground states of various free-fermionic models, including the Fermi surface, the band insulator, and the 𝑝𝑥 +𝑖⁢𝑝𝑦 mean-field superconductor. Finally, benchmarking on the transverse-field Ising model, we demonstrate that an alternating isoTNS provides substantially improved performance and stability relative to the original isoTNS for the ground-state search algorithm in interacting systems.

Wu, Yantao [Chinese Academy of Sciences, Beijing (↗
DOE OSTI2024

Manipulating topological properties in Bi 2 Se 3 / BiSe /transition metal dichalcogenide heterostructures with interface charge transfer

Heterostructures of topological insulator Bi 2 Se 3 on transition metal dichalcogenides (TMDCs) offer a new materials platform for studying novel quantum states by exploiting the interplay among topological orders, charge orders and magnetic orders. Here, the diverse interface attributes, such as material combination, charge re-arrangement, defect and strain, can be utilized to manipulate the quantum properties of this class of materials. Recent experiments of Bi 2 Se 3 /NbSe 2 heterostructures show signatures of strong Rashba band splitting due to the presence of a BiSe buffer layer, but the atomic level mechanism is not fully understood. We conduct first-principles studies of the Bi 2 Se3/BiSe/TMDC heterostructures with five different TMDC substrates (1T phase VSe 2 , MoSe 2 , TiSe 2 , and 2H phase NbSe 2 , MoSe 2 ). We find significant charge transfer at both BiSe/TMDC and Bi 2 Se 3 /BiSe interfaces driven by the work function difference, which stabilizes the BiSe layer as an electron donor and creates interface dipole. The electric field of the interface dipole breaks the inversion symmetry in the Bi 2 Se 3 layer, leading to the giant Rashba band splitting in two quintuple layers and the recovery of the Dirac point in three quintuple layers, with the latter otherwise only occurring in thicker samples with at least six Bi 2 Se 3 quintuple layers. Besides, we find that strain can significantly affect the charge transfer at the interfaces. Our study presents a promising avenue for tuning topological properties in heterostructures of two-dimensional materials, with potential applications in quantum devices.

36 MATERIALS SCIENCE↗
NASA NTRS1972

New twisted intermetallic compound superconductor: A concept

Method for processing Nb3Sn and other intermetallic compound superconductors produces a twisted, stabilized wire or tube which can be used to wind electromagnetics, armatures, rotors, and field windings for motors and generators as well as other magnetic devices.

Coles, W. D.↗
NASA NTRS1973

Method of fabricating a twisted composite superconductor

A method of producing a twisted, stabilized wire or tube superconductor which can be used to wind electromagnets, armatures, rotors, field windings for motors and generators, and other magnetic devices which use a solenoid, toroidal, or other type winding is reported. At least one groove is formed along the length of a wire substrate which is then twisted into a helix and a layer of intermetallic superconducting material is formed in the groove. This layer can be formed by depositing the desired intermetallic compound into the groove or by diffusing one component of the superconductor into the groove formed in a substrate composed of the other component. The superconductor prepared by this method comprises a non-superconductor wire twisted into the shape of a helix, having at least one groove containing a layer of superconductor material along the length of the wire.

Brown, G. V.↗
NASA NTRS1973

Nonlinear problems of the theory of heterogeneous slightly curved shells

An account if given of the variational method of the solution of physically and geometrically nonlinear problems of the theory of heterogeneous slightly curved shells. Examined are the bending and supercritical behavior of plates and conical and spherical cupolas of variable thickness in a temperature field, taking into account the dependence of the elastic parameters on temperature. The bending, stability in general and load-bearing capacity of flexible isotropic elastic-plastic shells with different criteria of plasticity, taking into account compressibility and hardening. The effect of the plastic heterogeneity caused by heat treatment, surface work hardening and irradiation by fast neutron flux is investigated. Some problems of the dynamic behavior of flexible shells are solved. Calculations are performed in high approximations. Considerable attention is given to the construction of a machine algorithm and to the checking of the convergence of iterative processes.

Kantor, B. Y.↗
NASA NTRS1974

Radiation hardening of MOS devices by boron

A technique is described for radiation hardening of MOS devices and specifically for stabilizing the gate threshold potential at room temperature of a radiation subjected MOS field-effect device with a semiconductor substrate, an insulating layer of oxide on the substrate, and a gate electrode disposed on the insulating layer. The boron is introduced within a layer of the oxide of about 100 A-300 A thickness immediately adjacent the semiconductor-insulator interface. The concentration of boron in the oxide layer is preferably maintained on the order of 10 to the 18th power atoms/cu cm. The technique serves to reduce and substantially annihilate radiation induced positive gate charge accumulations.

Danchenko, V.↗
NASA NTRS1979

Low cost point focus solar concentrator, phase 1

Design concepts and plans for mass-production facilities and equipment, field installation, and maintenance were developed and used for cost analysis of a pneumatically stabilized plastic film point focus solar concentrator which has potential application in conjunction with Brayton cycle engines or supply of thermal energy. A sub-scale reflector was fabricated and optically tested by laser ray tracing to determine focal deviations of the surface slope and best focal plane. These test data were then used for comparisons with theoretical concentrator performance modeling and predictions of full-scale design performance. Results of the economic study indicate the concentrator design will have low cost when mass-produced and has cost/performance parameters that fall within current Jet Propulsion Laboratory goals.

Source record↗
NASA NTRS1981

Numerical Boundary Condition Procedures

Topics include numerical procedures for treating inflow and outflow boundaries, steady and unsteady discontinuous surfaces, far field boundaries, and multiblock grids. In addition, the effects of numerical boundary approximations on stability, accuracy, and convergence rate of the numerical solution are discussed.

Source record↗
NASA NTRS1982

Numerical modelling of turbulent flow in a combustion tunnel

A numerical technique is presented for the analysis of turbulent flow associated with combustion. The technique uses Chorin's random vortex method (rvm), an algorithm capable of tracing the action of elementary turbulent eddies and their cumulative effects without imposing any restriction upon their motion. In the past, the rvm has been used with success to treat nonreacting turbulent flows, revealing in particular the mechanics of large-scale flow patterns, the so-called coherent structures. Introduced here is a flame propagation algorithm, also developed by Chorin, in conjunction with volume sources modelling the mechanical effects of the exothermic process of combustion. As an illustration of its use, the technique is applied to flow in a combustion tunnel where the flame is stabilized by a back-facing step. Solutions for both nonreacting and reacting flow fields are obtained which satisfactorily describe the essential features of turbulent combustion in a lean propane-air mixture that were observed in the laboratory by means of high speed Schlieren photography.

Ghoniem, A. F.↗
NASA NTRS1987

Evolution of the Southern Oscillation as observed by the Nimbus-7 ERB experiment

The Nimbus-7 satellite has been in a 955-km, sun-synchronous orbit since October 1978. The Earth Radiation Budget (ERB) experiment has taken approximately 8 years of high-quality data during this time, of which seven complete years have been archived at the National Space Science Data Center. A final reprocessing of the wide-field-of-view channel dataset is underway. Error analyses indicate a long-term stability of 1 percent better over the length of the data record. As part of the validation of the ERB measurements, the archived 7-year Nimbus-7 ERB dataset is examined for the presence and accuracy of interannual variations including the Southern Oscillation signal. Zonal averages of broadband outgoing longwave radiation indicate a terrestrial response of more than 2 years to the oceanic and atmospheric manifestations of the 1982-83 El Nino/Southern Oscillation (ENSO) event, especially in the tropics. This signal is present in monthly and seasonal averages and is shown here to derive primarily from atmospheric responses to adjustments in the Pacific Ocean. The calibration stability of this dataset thus provides a powerful new tool to examine the physics of the ENSO phenomena.

Ardanuy, Philip E.↗