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All sources NASA NTRS DOE OSTI

DOE OSTI2023

Exchange coupling in $\mathrm{Bi_2}$ $\mathrm{Se_3}$ / $\mathrm{EuSe}$ heterostructures and evidence of interfacial antiferromagnetic order formation

Spatial confinement of electronic topological surface states (TSSs) in topological insulators poses a formidable challenge because TSSs are protected by time-reversal symmetry. In previous works formation of a gap in the electronic spectrum of TSSs has been successfully demonstrated in topological insulator/magnetic material heterostructures, where ferromagnetic exchange interactions locally lift the time-reversal symmetry. Here we report experimental evidence of exchange interaction between a topological insulator $\mathrm{Bi_2}$ $\mathrm{Se_3}$ and a magnetic insulator EuSe. Spin-polarized neutron reflectometry reveals a reduction of the in-plane magnetic susceptibility within a 2 nm interfacial layer of EuSe, and the combination of superconducting quantum interference device (SQUID) magnetometry and Hall measurements points to the formation of an interfacial layer with a suppressed net magnetic moment. This suppressed magnetization survives up to temperatures five times higher than the Néel temperature of EuSe. Its origin is attributed to the formation of an interfacial antiferromagnetic state. Abrupt resistance changes observed in high magnetic fields are consistent with antiferromagnetic domain reconstruction affecting transport in a TSS via exchange coupling. Importantly, the high-temperature local control of TSSs with zero net magnetization unlocks new opportunities for the design of electronic, spintronic, and quantum computation devices, ranging from quantization of Hall conductance in zero fields to spatial localization of non-Abelian excitations in superconducting topological qubits.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1986

Aircraft automatic-flight-control system with inversion of the model in the feed-forward path using a Newton-Raphson technique for the inversion

A new automatic flight control system concept suitable for aircraft with highly nonlinear aerodynamic and propulsion characteristics and which must operate over a wide flight envelope was investigated. This exact model follower inverts a complete nonlinear model of the aircraft as part of the feed-forward path. The inversion is accomplished by a Newton-Raphson trim of the model at each digital computer cycle time of 0.05 seconds. The combination of the inverse model and the actual aircraft in the feed-forward path alloys the translational and rotational regulators in the feedback path to be easily designed by linear methods. An explanation of the model inversion procedure is presented. An extensive set of simulation data for essentially the full flight envelope for a vertical attitude takeoff and landing aircraft (VATOL) is presented. These data demonstrate the successful, smooth, and precise control that can be achieved with this concept. The trajectory includes conventional flight from 200 to 900 ft/sec with path accelerations and decelerations, altitude changes of over 6000 ft and 2g and 3g turns. Vertical attitude maneuvering as a tail sitter along all axes is demonstrated. A transition trajectory from 200 ft/sec in conventional flight to stationary hover in the vertical attitude includes satisfactory operation through lift-cure slope reversal as attitude goes from horizontal to vertical at constant altitude. A vertical attitude takeoff from stationary hover to conventional flight is also demonstrated.

Smith, G. A.↗

NASA NTRS1988

Current-driven resistive ballooning modes in axially bounded solar flare plasmas

The most unstable current-driven resistive modes of an axially bounded coronal loop are found in computer simulations to exhibit the spatial structure of ballooning modes. The observed modes are not confined to mode rational surfaces, but instead have broad radial extent. A theory assuming ballooning mode spatial structure predicts that a minimum current should be required for linear instability, and that, when the mode is unstable, the linear growth rate scales linearly with the resistivity eta below a critical resistivity, and scales as cu root of eta for larger resistivities. Both predictions are borne out by simulation results. Both theory and simulation analyses of the mode suggest that the strong radial structure of the mode near the ends of the system is the primary contributing factor to the instability of the mode. A helical current sheet is formed in the nonlinear evolution of the mode near the edge of the current channel and is accompanied by a strong radial gradient in the current and partial current reversal.

Otani, Niels F.↗

DOE OSTI2020

Prediction of Highly Selective Electrocatalytic Nitrogen Reduction at Low Overpotential on a Mo-Doped g-GaN Monolayer

Identifying efficient electrocatalysts with low overpotential and high selectivity for producing ammonia from nitrogen gas is essential for any future electrocatalytic nitrogen reduction reaction (NRR)-based ammonia synthesis. Via density functional theory calculations and the computational hydrogen electrode model, we systematically examine the prospect of using a single-transition-metal (TM)-atom-doped graphene-like GaN (g-GaN) monolayer as an electrocatalyst for artificial nitrogen reduction. Among 15 TMs investigated, the Mo-doped g-GaN (Mo@g-GaN) monolayer is the only electrocatalyst predicted to be feasible for the NRR. The Mo@g-GaN monolayer satisfies all screening criteria considered for activating the inert N≡N triple bond effectively, including stabilization of the adsorbed (*) NRR intermediate *NNH and destabilization of the *NH 2 species. This monolayer also possesses sufficient overall stability. A complete analysis of the likely mechanisms involved in the NRR on this catalyst suggests that the Mo@g-GaN monolayer could exhibit promising NRR catalytic activity. It achieves this via one specific (distal) pathway, which has a very low onset potential of –0.33 V vs the reversible hydrogen electrode (RHE), corresponding to a low overpotential of 0.42 V vs the RHE, defined using the measured equilibrium potential for NRR of 0.09 V vs the RHE. The potential-determining step, conversion of *NH 2 to *NH 3 , also exhibits a surmountable barrier of 0.42 eV, suggesting kinetics will be facile. Finally, the Mo@g-GaN monolayer is predicted to exhibit substantial selectivity (~31%) toward ammonia synthesis over the competing hydrogen evolution reaction. The finding presented in this work may open a potential route for artificial ammonia synthesis using a single-atom catalyst under ambient conditions.

25 ENERGY STORAGE↗

DOE OSTI2020

Harnessing biomimetic cryptic bonds to form self-reinforcing gels

Cryptic sites, which lay hidden in folded biomolecules, become exposed by applied force and form new bonds that reinforce the biomaterial. While these binding interactions effectively inhibit mechanical deformation, there are few synthetic materials that harness mechano-responsive cryptic sites to forestall damage. Here, we develop a computational model to design polymer gels encompassing cryptic sites and a lower critical solution temperature (LCST). LCST gels swell with a decrease in temperature, thereby generating internal stresses within the sample. The gels also encompass loops held together by the cryptic sites, as well as dangling chains with chemically reactive ends. A decrease in temperature or an applied force causes the loops to unfold and expose the cryptic sites, which then bind to the dangling chains. We show that these binding interactions act as “struts” that reinforce the network, as indicated by a significant decrease in the volume of the gel (from 44% to 80%) and shifts in the volume phase transition temperature. Once the temperature is increased or the deformation is removed, the latter “cryptic bonds” are broken, allowing the loops to refold and the gel to return to its original state. These findings provide guidelines for designing polymer networks with reversible, mechano-responsive bonds, which allow gels to undergo a self-stiffening behavior in response to a temperature-induced internal stress or external force. When applied as a coating, these gels can prevent the underlying materials from undergoing damage and thus, extend the lifetime of the system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

The multichannel i -propyl + O2 reaction system: A model of secondary alkyl radical oxidation

The i-propyl + O2 reaction mechanism has been investigated by definitive quantum chemical methods to establish this system as a benchmark for the combustion of secondary alkyl radicals. Focal point analyses extrapolating to the ab initio limit were performed based on explicit computations with electron correlation treatments through coupled cluster single, double, triple, and quadruple excitations and basis sets up to cc-pV5Z. The rigorous coupled cluster single, double, and triple excitations/cc-pVTZ level of theory was used to fully optimize all reaction species and transition states, thus, removing some substantial flaws in reference geometries existing in the literature. The vital i-propylperoxy radical (MIN1) and its concerted elimination transition state (TS1) were found 34.8 and 4.4 kcal mol−1 below the reactants, respectively. Two β-hydrogen transfer transition states (TS2, TS2′) lie above the reactants by (1.4, 2.5) kcal mol−1 and display large Born–Oppenheimer diagonal corrections indicative of nearby surface crossings. An α-hydrogen transfer transition state (TS5) is discovered 5.7 kcal mol−1 above the reactants that bifurcates into equivalent α-peroxy radical hanging wells (MIN3) prior to a highly exothermic dissociation into acetone + OH. The reverse TS5 → MIN1 intrinsic reaction path also displays fascinating features, including another bifurcation and a conical intersection of potential energy surfaces. An exhaustive conformational search of two hydroperoxypropyl (QOOH) intermediates (MIN2 and MIN3) of the i-propyl + O2 system located nine rotamers within 0.9 kcal mol−1 of the corresponding lowest-energy minima.

Chemistry↗

DOE OSTI2026

Nanoscale Defects as Probes of Time-Reversal Symmetry Breaking

Nanoscale defects such as nitrogen-vacancy (NV) centers can serve as sensitive and noninvasive probes of electromagnetic fields and fluctuations from materials, which in turn can be used to characterize these systems. Here we specifically discuss how NV centers can probe time-reversal symmetry breaking (TRSB) phenomena in low-dimensional electronic systems. We argue that the difference in relaxation rates Γ$_{±\hat{z}}$ of NV centers starting from 𝑚 = ±1 spin states to the ground state with 𝑚 = 0 directly probes TRSB. The effect arises from the difference in the fluctuation spectrum of left- and right-polarized electromagnetic fields emanating from such materials. In the quantum Hall setting, the NV center experiences (nearly zero) large additional contribution to its relaxation due to the presence of the material when its magnetic dipole (anti)aligns with the external field. More generally, the difference in the relaxation rates is sensitive to the imaginary part of the wave-vector-dependent Hall conductivity. We argue that this can be used to determine the Hall viscosity, which can potentially distinguish candidate fractional quantum Hall states and be used to infer the pairing angular momentum in TRSB superconductors. We compute the average relaxation rate [Γ$_{+\hat{z}}$ + Γ$_{-\hat{z}}$] near thin film superconductors and find that it exhibits a Hebel-Slichter-like enhancement below 𝑇 𝑐 . The difference Γ$_{+\hat{z}}$ −Γ$_{-\hat{z}}$ also inherits this peak but is only nonzero for 𝑇 < 𝑇 𝑐 and only if the superconductivity is chiral. We provide concrete estimates for observing this effect in stacked twisted bismuth strontium calcium copper oxide flakes.

NV centers↗

NASA NTRS2003

Time-Variable Gravity from Satellite-Laser-Ranging and Doppler Measurements: An Update on the Low-degree components as well as the connections with Geophysical/Climatic Processes

The oblateness of the Earth's gravity field, 52, has long been observed to undergo a slight decrease due to post-glacial rebound of the mantle. Sometime around 1998 this trend reversed quite suddenly. This reversal persisted until 2001, at which point the atmosphere-corrected time series appears to have reversed yet again. Presently, the time series appears to be returning to the value that would nominally have been reached had the anomaly not occurred. This anomaly signifies a large interannual change in global mass distribution whose J2 effect overshadows that of the post-glacial rebound over such timescales. A number of possible causes have been considered, with oceanic mass redistribution as the leading candidate although other effects, such as glacial melting and core effects may be contributing. The amount by which J2 returns to it's nominal value provides a valuable constraint on the separation of the causes, and will be considered. We will present our latest Satellite Laser Ranging and DORIS Doppler derived time series for J2, and various other low-degree harmonic terms, as well as our investigations into the causes. In addition, we will show the comparison of the J2 results with those derived from CHAMP, as computed at NASA GSFC, and the recently released GRACE gravity model.

Cox, Christopher M.↗

NASA NTRS2009

DC Electric Fields and Associated Plasma Drifts Observed with the C/NOFS Satellite

Initial DC electric field observations and associated plasma drifts are presented from the Vector Electric Field Investigation (VEFI) on the Air Force Communication/Navigation Outage Forecasting System (C/NOFS) satellite. We present statistical averages of the vector fields for the first year of operations that include both the zonal and radial components of the resulting E x B plasma flows at low latitudes. Magnetic field data from the VEFI science magnetometer are used to compute the plasma flows. The DC electric field detector reveals zonal and radial electric fields that undergo strong diurnal variations, typically displaying eastward and outward-directed fields during the day and westward and downward-directed fields at night. There is considerable variation in the large scale DC electric field data, in both the daytime and nighttime cases, with enhanced structures typically observed at night. In general, the measured zonal DC electric field amplitudes include excursions that extend within the 0.4 - 2 m V/m range, corresponding to E x B drifts of the order of 30-150 m/s. The average vertical or radial electric fields may exceed the zonal fields in amplitude by a factor of 1.5 to 2. Although the data compare well, in a general sense, with previous satellite observations and statistical patterns of vertical ion drifts, the E x B drifts we report from C/NOFS rarely show a pronounced pre-reversal enhancement after sunset. We attribute this to a combination of extreme solar minimum conditions and the fact that the C/NOFS orbit of 401 by 867 km carries the probes essentially above the lower altitude regions where the wind-driven dynamo might be expected to create enhanced upwards drifts in the early evening. Evidence for wavenumber 4 tidal effects and other longitudinal signatures have been detected and will be presented. We also discuss off-equatorial electric fields and their relation to the ambient plasma density.

Pfaff, R.↗

DOE OSTI2023

From Femtoseconds to Gigaseconds: The SolDeg Project to Analyze and Mitigate the Performance Degradation of a-Si:H/c-Si Heterojunction Solar Cells

We pursued two major projects. In the first, we studied the degradation of a-Si/c-Si Heterojunction cells. We substantially expanded our previously developed SolDeg platform, and incorporated hydrogen into it. We also expanded the capabilities of SolDeg by developing a three channel model for a very efficient way to determine long term junction dynamics. The first main result was that we identified hydrogen drifting away from the interface as a key degradation channel. The second was that we developed and proposed the concept of a “reverse silicon density gradient” in the a-Si layer that had the promise of reducing degradation by up to 80%. In the second project, we studied the degradation of TOPCon solar cells. We again identified a key degradation channel, which in these cells was the formation of pinholes across the oxide layer. We then again were able to develop and to propose a way to dramatically reduce degradation by discovering that tuning the hydrogen concentration forms a sharp and deep minimum of the recombination current.

14 SOLAR ENERGY↗

NASA NTRS2008

Contemporary Trends in the Acid-Base Status of the Two Acid-Sensitive Streams in Western Maryland

Recovery of streamwater acid neutralizing capacity (ANC) resulting from declines in regional acid deposition was examined using contemporary (1990-2005) data from two long-term monitoring stations located on the Appalachian Plateau in western Maryland, U.S. Two computational methods were used to estimate daily, monthly, and annual fluxes and discharge-weighted concentrations of ANC, sulfate, nitrate, and base cations over the period of record, and two statistical methods were used to evaluate long-term trends in fluxes and concentrations. The methods used to estimate concentrations, as well as the, statistical techniques, produced very similar results, underlining the robustness of the identified trends. We found clear evidence that streamwater sulfate concentrations have declined at an average rate of about 3 (microns)eq L(exp -1) yr(exp -1) at the two sites due to a 34% reduction in wet atmospheric sulfur deposition. Trends in nitrate concentrations appear to be related to other watershed factors, especially forest disturbance. The best evidence of recovery is based on a doubling of ANC (from 21 to 42 (microns)eq L(exp -1) at the more acid-sensitive site over the 16-year period. A slowing, or possible reversal, in the sulfate, nitrate, and SBC trends is evident in our data and may portend a decline in the rate of--or end to--further recovery.

Eshleman, Keith N.↗

DOE OSTI2024

Molecular Recognition with Resolution Below 0.2 Angstroms Through Thermoregulatory Oscillations in Covalent Organic Frameworks

Crystalline materials with uniform molecular-sized pores are desirable for a broad range of applications, such as sensors, catalysis, and separations. However, it is challenging to tune the pore size of a single material continuously and to reversibly distinguish small molecules (below 4 angstroms). We synthesized a series of ionic covalent organic frameworks using a tetraphenoxyborate linkage that maintains meticulous synergy between structural rigidity and local flexibility to achieve continuous and reversible (100 thermal cycles) tunability of “dynamic pores” between 2.9 and 4.0 angstroms, with resolution below 0.2 angstroms. This results from temperature-regulated, gradual amplitude change of high-frequency linker oscillations. These thermoelastic apertures selectively block larger molecules over marginally smaller ones, demonstrating size-based molecular recognition and the potential for separating challenging gas mixtures such as oxygen/nitrogen and nitrogen/methane.

crystalline materials↗

NASA NTRS2007

Analyzing Radio-Frequency Coverage for the ISS

The Interactive Coverage Analysis Tool (iCAT) is an interactive desktop computer program serving to (1) support planning of coverage, and management of usage of frequencies, of current and proposed radio communication systems on and near the International Space Station (ISS) and (2) enable definition of requirements for development of future such systems. The iCAT can also be used in design trade studies for other (both outer-space and terrestrial) communication systems. A user can enter the parameters of a communication-system link budget in a table in a worksheet. The nominal (onaxis) link values for the bit-to-noise-energy ratio, received isotropic power (RIP), carrier-to-noise ratio (C/N), power flux density (PFD), and link margin of the system are calculated and displayed in the table. Plots of field gradients for the RIP, C/N, PFD, and link margin are constructed in an ISS coordinate system, at a specified link range, for both the forward and return link parameters, and are displayed in worksheets. The forward and reverse link antenna gain patterns are also constructed and displayed. Line-of-sight (LOS) obstructions can be both incorporated into the gradient plots and displayed on separate plots.

Bolen, Steven M.↗

DOE OSTI2023

Towards generic memory forensic framework for programmable logic controllers

A Programmable Logic Controller (PLC) is a microprocessor-based controller that is used to automate physical processes in critical infrastructure and various other industries and manufacturing sectors. Initially, PLCs were completely isolated from the Internet, and cyber security was not incorporated at the time of development. The introduction of industry 4.0 and the evolution of ICS systems to communicate over public IP addresses from the Internet enhanced productivity and efficiency, but Internet connectivity exposed the systems and their vulnerabilities, which led to an increase in cyber attacks. When a system is sabotaged/compromised, security analysts need to get to the root cause of the attack as quickly as possible to recover the system. To do so, memory forensic analysis is critical to provide a unique insight into the run-time memory activities and extract a reliable source of evidence. In this paper, we analyze the memory structure of the Schneider Electric Modicon M221 PLC. To build a memory profile, we reverse engineer the communication protocol and conduct differential analysis to gain knowledge about the structure of the memory and the low-level representation of control logic instructions. We then identify dynamic and static memory regions by modifying different project fields and conducting differential analysis, which allows us to identify boundaries of critical memory structures and extract important forensic artifacts that can be found in the memory. The Python implementation of the memory profile can help reduce the time and effort required for manual analysis in case of cyber incident or system failure.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2001

Collaboration Between NASA Centers of Excellence on Autonomous System Software Development

Software for space systems flight operations has its roots in the early days of the space program when computer systems were incapable of supporting highly complex and flexible control logic. Control systems relied on fast data acquisition and supervisory control from a roomful of systems engineers on the ground. Even though computer hardware and software has become many orders of magnitude more capable, space systems have largely adhered to this original paradigm In an effort to break this mold, Kennedy Space Center (KSC) has invested in the development of model-based diagnosis and control applications for ten years having broad experience in both ground and spacecraft systems and software. KSC has now partnered with Ames Research Center (ARC), NASA's Center of Excellence in Information Technology, to create a new paradigm for the control of dynamic space systems. ARC has developed model-based diagnosis and intelligent planning software that enables spacecraft to handle most routine problems automatically and allocate resources in a flexible way to realize mission objectives. ARC demonstrated the utility of onboard diagnosis and planning with an experiment aboard Deep Space I in 1999. This paper highlights the software control system collaboration between KSC and ARC. KSC has developed a Mars In-situ Resource Utilization testbed based on the Reverse Water Gas Shift (RWGS) reaction. This plant, built in KSC's Applied Chemistry Laboratory, is capable of producing the large amount of Oxygen that would be needed to support a Human Mars Mission. KSC and ARC are cooperating to develop an autonomous, fault-tolerant control system for RWGS to meet the need for autonomy on deep space missions. The paper will also describe how the new system software paradigm will be applied to Vehicle Health Monitoring, tested on the new X vehicles and integrated into future launch processing systems.

Goodrich, Charles H.↗

NASA NTRS1998

Folding and translocation of the undecamer of poly-L-leucine across the water-hexane interface. A molecular dynamics study

The undecamer of poly-L-leucine at the water-hexane interface is studied by molecular dynamics simulations. This represents a simple model relevant to folding and insertion of hydrophobic peptides into membranes. The peptide, initially placed in a random coil conformation on the aqueous side of the system, rapidly translocates toward the hexane phase and undergoes interfacial folding into an alpha-helix in the subsequent 36 ns. Folding is nonsequential and highly dynamic. The initially formed helical segment at the N-terminus of the undecamer becomes transiently broken and, subsequently, reforms before the remainder of the peptide folds from the C-terminus. The formation of intramolecular hydrogen bonds during the folding of the peptide is preceded by a dehydration of the participating polar groups, as they become immersed in hexane. Folding proceeds through a short-lived intermediate, a 3(10)-helix, which rapidly interconverts to an alpha-helix. Both helices contribute to the equilibrium ensemble of folded structures. The helical peptide is largely buried in hexane, yet remains adsorbed at the interface. Its preferred orientation is parallel to the interface, although the perpendicular arrangement with the N-terminus immersed in hexane is only slightly less favorable. In contrast, the reversed orientation is highly unfavorable, because it would require dehydration of C-terminus carbonyl groups that do not participate in intramolecular hydrogen bonding. For the same reason, the transfer of the undecamer from the interface to the bulk hexane is also unfavorable. The results suggest that hydrophobic peptides fold in the interfacial region and, simultaneously, translocate into the nonpolar side of the interface. It is further implied that peptide insertion into the membrane is accomplished by rotating from the parallel to the perpendicular orientation, most likely in such a way that the N-terminus penetrates the bilayer.

NASA Discipline Exobiology↗

DOE OSTI2024

Radiative and continuum dampings of reversed shear Alfvén eigenmodes and perturbative analysis limitations for tokamaks

A careful theoretical analysis of the excitation of Alfvén eigenmodes (AEs), such as TAE (toroidicity-induced AE) and RSAE (reversed shear AE), by superalfvenic energetic particles is required for reliable predictions of energetic ion relaxation in present day fusion experiments. This includes the evaluation of different AE damping mechanisms including radiative and continuum dampings which are the focus of this study. A recent comprehensive benchmark of different eigenmode solvers including gyrokinetic, gyrofluid and hybrid magenetohydrodynamics (MHD) has shown that employed models may have deficiencies when addressing some of them (Taimourzadeh et al., Nucl. Fusion, vol. 59, 2019, 066006). Here, in this paper, we are studying the radiative and continuum dampings of RSAEs in details which were missing in hybrid NOVA/NOVA-C calculations to prepare a NOVA-C package with a substantial upgrade. Both dampings require the finite Larmor radius (FLR) corrections to AE mode structures to be accounted for. Accurately calculating different damping rates and understanding their parametric dependencies, we resolve the limitation coming out of the perturbative approach. In particular, here, the radiative damping is included perturbatively, whereas the continuum damping is computed non-perturbatively. Our comparison leads to the conclusion that the non-perturbative treatment of the unstable RSAE modes is needed to find the agreement with the gyrokinetic calculations. We expect that the RSAE mode structure modification plays a dominant role in determining the RSAE stability.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1984

The forward-reverse shock pair at large heliocentric distances

An unsteady one-dimensional numerical magnetohydrodynamic (MHD) model is developed in order to study the essential physical processes involved in the development of the forward-reverse shock pair in the heliosphere. In the model, MHD shocks are treated as boundary surfaces which divide the domain of interest in the r-t plane into several flow regions. The positions of the shock boundary surfaces between two neighboring flow regions are determined by shock speed. On the basis of integrations of the model, it is found that the strong MHD disturbances generated in a corotating interaction region (CIR) propagate at a fast speed relative to the moving material, and that the wave propagation speed is greater in CIR than in its surroundings. This causes disturbances in CIR to pile up and form a shock pair. The newly formed shock pair will in turn propagate outward from the leading edge to interact with ambient rarefaction regions. This interaction accounts for the double sawtooth configuration observed in velocity profiles of shock pairs. It is also demonstrated that the merging of two shocks produces a stronger shock and constant surface on its backside. Computer generated velocity profiles based on the model are presented.

Whang, Y. C.↗