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NASA NTRS2002

Solar Flares, Type III Radio Bursts, Coronal Mass Ejections, and Energetic Particles

In this correlative study between greater than 20 MeV solar proton events, coronal mass ejections (CMEs), flares, and radio bursts it is found that essentially all of the proton events are preceded by groups of type III bursts and all are preceded by CMEs. These type III bursts (that are a flare phenomenon) usually are long-lasting, intense bursts seen in the low-frequency observations made from space. They are caused by streams of electrons traveling from close to the solar surface out to 1 AU. In most events the type III emissions extend into, or originate at, the time when type II and type IV bursts are reported (some 5 to 10 minutes after the start of the associated soft X-ray flare) and have starting frequencies in the 500 to approximately 100 MHz range that often get lower as a function of time. These later type III emissions are often not reported by ground-based observers, probably because of undue attention to type II bursts. It is suggested to call them type III-1. Type III-1 bursts have previously been called shock accelerated (SA) events, but an examination of radio dynamic spectra over an extended frequency range shows that the type III-1 bursts usually start at frequencies above any type II burst that may be present. The bursts sometimes continue beyond the time when type II emission is seen and, furthermore, sometimes occur in the absence of any type II emission. Thus the causative electrons are unlikely to be shock accelerated and probably originate in the reconnection regions below fast CMEs. A search did not find any type III-1 bursts that were not associated with CMEs. The existence of low-frequency type III bursts proves that open field lines extend from within 0.5 radius of the Sun into the interplanetary medium (the bursts start above 100 MHz, and such emission originates within 0.5 solar radius of the solar surface). Thus it is not valid to assume that only closed field lines exist in the flaring regions associated with CMEs and some interplanetary particles originating in such flare regions might be expected in all solar particle events.

Cane, Hilary V.↗

DOE OSTI2021

A highly efficient atomically thin curved PdIr bimetallene electrocatalyst

Abstract The multi-metallene with an ultrahigh surface area has great potential in precise tuning of surface heterogeneous d-electronic correlation by surface strain effect for the distinctive surface electronic structure, which is a brand new class of promising 2D electrocatalyst for sustainable energy device application. However, achieving such an atomically thin multi-metallene still presents a great challenge. Herein, we present a new synthetic method for an atomic-level palladium-iridium (PdIr) bimetallene with an average thickness of only ∼1.0 nm for achieving superior catalysis in the hydrogen evolution reaction (HER) and the formic acid oxidation reaction (FAOR). The curved PdIr bimetallene presents a top-ranked high electrochemical active area of 127.5 ± 10.8 m2 gPd+Ir−1 in the reported noble alloy materials, and exhibits a very low overpotential, ultrahigh activity and improved stability for HER and FAOR. DFT calculation reveals that the PdIr bimetallene herein has a unique lattice tangential strain, which can induce surface distortion while concurrently creating a variety of concave-convex featured micro-active regions formed by variously coordinated Pd sites agglomeration. Such a strong strain effect correlates the abnormal on-site active 4d10-t2g-orbital Coulomb correlation potential and directly elevates orbital-electronegativity exposure within these active regions, resulting in a preeminent barrier-free energetic path for significant enhancement of FAOR and HER catalytic performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2011

Hemispherical Nature of EUV Shocks Revealed by SOHO, STEREO, and SDO Observations

EUV wave transients associated with type II radio bursts are manifestation of CME-driven shocks in the solar corona. We use recent EUV wave observations from SOHO, STEREO, and SDO for a set of CMEs to show that the EUV transients have a spherical shape in the inner corona. We demonstrate this by showing that the radius of the EUV transient on the disk observed by one instrument is approximately equal to the height of the wave above the solar surface in an orthogonal view provided by another instrument. The study also shows that the CME-driven shocks often form very low in the corona at a heliocentric distance of 1.2 Rs, even smaller than the previous estimates from STEREO/CORl data (Gopalswamy et aI., 2009, Solar Phys. 259, 227). These results have important implications for the acceleration of solar energetic particles by CMEs

Gopalswamy, Natchimuthuk↗

NASA NTRS1979

Magnetopause characteristics inferred from three-dimensional energetic particle distributions

Three-dimensional distributions for 24- to 44.5 KeV protons (ions) are presented from the ISEE 1 medium-energy particles instrument during a magnetopause traversal at about 0145:00 hours UT on November 20, 1977. The use of these data and simple particle orbit geometry makes it possible to infer magnetopause boundary location, orientation, and velocity. The results are consistent with both overall boundary motions toward and away from the earth at velocities of 10-20 km/s and the presence of a surface wave on the boundary. For the case analyzed, the boundary appears stable and well defined, being capable of supporting trapped type distributions (conservation of the first and second adiabatic invariants) within a fraction of a gyroradius from the magnetosheath field where no trapping is observed.

Williams, D. J.↗

NASA NTRS1975

Acceleration of charged particles in oblique MHD shocks

The motion of high energy charged particles in ideal oblique MHD shocks has been studied extensively. The orbits of charged particles can be solved exactly from Lorentz force equation. It is found that a charged particle may cross the shock front many times before it leaves the shock and it is energized during crossings. The most energetic particles are those with initial pitch and phase near the boundary between crossing and reflected particles. The reflected particles cross the shock about twice as many times as the passing particles do. The energy gain increases for larger values of shock strength and speed. If reflection occurs, the energy gain is larger for smaller angles between the field and shock surface. The introduction of scattering results in a few more higher energy particles.

Chen, G.↗

NASA NTRS1978

Industrial ion source technology

An analytical model was developed to describe the development of a coned surface texture with ion bombardment and simultaneous deposition of an impurity. A mathematical model of sputter deposition rate from a beveled target was developed in conjuction with the texturing models to provide an important input to that model. The establishment of a general procedure that will allow the treatment of manay different sputtering configurations is outlined. Calculation of cross sections for energetic binary collisions was extened to Ar, Kr.. and Xe with total cross sections for viscosity and diffusion calculated for the interaction energy range from leV to 1000eV. Physical sputtering and reactive ion etching experiments provided experimental data on the operating limits of a broad beam ion source using CF4 as a working gas to produce reactive species in a sputtering beam. Magnetic clustering effects are observed when Al is seeded with Fe and sputtered with Ar(?) ions. Silicon was textured at a micron scale by using a substrate temperature of 600 C.

Kaufman, H. R.↗

NASA NTRS2017

Cloudy with a Chance of Solar Flares: The Sun as a Natural Hazard

Space weather is a naturally occurring phenomenon that represents a quantifiable risk to space- and ground-based infrastructure as well as society at large. Space weather hazards include permanent and correctable faults in computer systems, Global Positioning System (GPS) and high-frequency communication disturbances, increased airline passenger and astronaut radiation exposure, and electric grid disruption. From the National Space Weather Strategy, published by the Office of Science and Technology Policy in October 2015, space weather refers to the dynamic conditions of the space environment that arise from emissions from the Sun, which include solar flares, solar energetic particles, and coronal mass ejections. These emissions can interact with Earth and its surrounding space, including the Earth's magnetic field, potentially disrupting technologies and infrastructures. Space weather is measured using a range of space- and ground-based platforms that directly monitor the Sun, the Earth's magnetic field, the conditions in interplanetary space and impacts at Earth's surface, like neutron ground-level enhancement. The NASA Goddard Space Flight Center's Space Weather Research Center and their international collaborators in government, industry, and academia are working towards improved techniques for predicting space weather as part of the strategy and action plan to better quantify and mitigate space weather hazards. In addition to accurately measuring and predicting space weather, we also need to continue developing more advanced techniques for evaluating space weather impacts on space- and ground-based infrastructure. Within the Earth's atmosphere, elevated neutron flux driven by atmosphere-particle interactions from space weather is a primary risk source. Ground-based neutron sources form an essential foundation for quantifying space weather impacts in a variety of systems.

neutron flux↗

DOE OSTI2022

The Isothermal Oxidation of High-Purity Aluminum at High Temperature

The isothermal oxidation in air of high purity aluminum sheet was studied as a function of temperature using Thermogravimetric Analysis simultaneously with Differential Scanning Calorimetry (TGA/DSC). The rates and extents of oxidation were found to be non-linear functions of the temperature, in agreement with the literature. Between 650 °C and 750 °C very little oxidation took place; at 850 °C oxidation occurred after an induction period, while at 950 °C oxidation occurred without an induction period. At oxidation temperatures between 1050 °C and 1150 °C rapid passivation of the surface of the aluminum occurred, while at 1250 °C and above, an initial rapid mass increase was observed, followed by a more gradual increase in mass. The initial rapid increase in mass was accompanied by a significant exotherm, which was quantified by DSC. At temperatures of 1050 °C and above the specimen coalesced into a spheroidal particle, whereas at lower temperatures the original morphology was retained due to the cohesive strength of the native oxide layer. Cross-sections of oxidized specimens were characterized by scanning electron microscopy (SEM); the observed alumina skin thicknesses correlated qualitatively with the observed mass increases. Interrogation of the surface of an oxidized spheroidal particle by SEM showed a fractured alumina shell around a partially hollow core of aluminum which appeared to have grain boundaries.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Antiferromagnetic Fe Te 2 1 T - phase formation at the Sb 2 Te 3 / Ni 80 Fe 20 interface

Bilayer topological insulator/ferromagnet (TI/FM) heterostructures are promising for spintronic applications due to their low switching energy and therefore power efficiency. Until recently, the reactivity of TI with FM films was overlooked in the spin orbit-torque literature, even though there are reports that it is energetically favorable for TIs to react with transition metals and form interfacial layers. Here, in this study we fabricated a TI/FM heterostructure comprised of molecular beam epitaxy grown Sb 2 Te 3 and DC sputtered Ni 80 Fe 20 . Broadband ferromagnetic resonance revealed spin-pumping evident by the significant enhancement in Gilbert damping, which is likely a signature of the topological surface states or the presence of large spin-orbit-coupling in the adjacent Sb 2 Te 3 . With low-temperature magnetometry, an exchange bias is observed which indicates an exchange interaction between an antiferromagnet (AFM) and an adjacent FM. Cross-section high-angle annular dark field scanning transmission electron microscopy (HAADF-STEM) characterization of the Sb 2 Te 3 - Ni 80 Fe 20 bilayer revealed a complex interface showing diffusion of Fe and Ni into the Sb 2 Te 3 film yielding the formation of a FeTe 2 1T-type structural phase. Furthermore, density functional theory calculations revealed that the FeTe 2 1T-phase has an AFM ground state. Due to experimental limitations in the electron energy loss spectroscopy measurements precise chemistry of the interfacial phase could not be determined, therefore it is possible that the FeTe 2 1T and/or an intermixed (Fe 1-x Ni x )Te 2 1T is the AFM interfacial phase contributing to exchange bias in the system. This work emphasizes the chemical complexity of TI/FM interfaces that host novel, metastable magnetic topological phases and require more in-depth studies of other similar interfaces.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS2001

The Mechanism Responsible for High Concentrations of Be-7 in the Near Space

In 1990 an unexpectedly high concentration of Be-7 was discovered on the LDEF satellite surface, facing in the RAM direction. The search for an explanation of this high concentration of Be-7 which is in thermal equilibrium in the upper atmosphere, led the researchers to the hypothesis of Be-7 transport by vertical turbulent fluxes from deeper layers in the Earth's atmosphere, where Be-7 is produced as a result of nuclear reactions between solar energetic protons (which penetrated there after a solar flare) and terrestrial atmosphere elements. The experiments carried out during 1995-1999 on 'Resource F1' and 'Cosmos' satellites not only confirmed the existence of high Be-7 concentrations at altitudes of about 200 km, but also permitted to establish correlation between the concentration of Be-7 in the upper atmosphere and flare activity on the Sun. More detailed analysis of the whole set of experimental data on Be-7 measurements at satellite altitudes showed, that the appearance of high Be-7 concentrations in the upper atmosphere of the Earth is a more complicated phenomenon. Two more mechanisms , explaining the observed effect can be indicated. Firstly, the observed concentrations could be associated with direct penetration of energetic Be-7 nuclei, originating in flares, into the terrestrial atmosphere. Calculations show, that in solar cosmic rays the flux of Be-7 nuclei should be maximum in comparison to the fluxes of other Beryllium isotopes. Secondly, the high concentration of Be-7 in the upper atmosphere of the Earth could be explained by solar wind penetration through the polar zones. Theoretical analysis of active processes including flares, occurring in the solar atmosphere, leads to the conclusion, that radioactive Beryllium is constantly present in the solar atmosphere, and, possibly, is the main isotope of solar Beryllium.

Panasyuk, M. I.↗

NASA NTRS2008

Solar Probe Plus: Report of the Science and Technology Definition Team

Solar Probe+ will be an extraordinary and historic mission, exploring what is arguably the last region of the solar system to be visited by a spacecraft, the Sun s outer atmosphere or corona as it extends out into space. Approaching as close as 9.5 RS* (8.5 RS above the Sun s surface), Solar Probe+ will repeatedly sample the near-Sun environment, revolutionizing our knowledge and understanding of coronal heating and of the origin and evolution of the solar wind and answering critical questions in heliophysics that have been ranked as top priorities for decades. Moreover, by making direct, in-situ measurements of the region where some of the most hazardous solar energetic particles are energized, Solar Probe+ will make a fundamental contribution to our ability to characterize and forecast the radiation environment in which future space explorers will work and live.

Source record↗

NASA NTRSDate not supplied

Machine-Learned Committor Functions for Reactive Molecular Dynamics

Reactive molecular dynamics (MD) is a powerful tool for atomistic-scale modeling of a diverse range of chemical processes. However, scaling these simulations to large systems and long times scales remains a challenge because of the complexity of the potential energy function required. The authors previously developed a heuristic approach, called REACTER, that incorporates reactivity in MD simulations in a less general but much more computationally efficient manner. REACTER uses standard, fixed valence force fields as the underlying potentialenergy surface for describing all interatomic interactions but adds a procedure for enforcing user-defined reactions that occur when certain geometric constraints on relative atomic positions are satisfied. Further, these bonding changes can be accepted or rejected with a probability related tothe local thermal energy. This work seeks to generalize this approach by replacing the set of user defined geometric constraints and energetic criteria with a committor function that specifies the probability of a reaction occurring on the basis of the local atomic configuration. The committor function is a useful mathematical tool for modeling rare events but, unfortunately, is very difficult to compute for realistic systems in a general way. This work describes a method for approximating the committor function using a machine learning approach, specifically a deep neural network trained with data from reactive MD and DFT-based dynamics simulations. This network is coupled to the existing REACTER protocol, as implemented in the LAMMPS MD package, and used to make on-the-fly predictions of reaction probabilities without the more extensive user input previously required. The new method is demonstrated using the polymerization of polystyrene as a case study. Although very dependent on the quality and quantity of training data, machine-learned committor functions show promise as a method for incorporating reaction probability from higher level calculations into highly scalable MD simulations.

polymer simulations↗

DOE OSTI2021

Evaluating the stability and activity of dilute Cu-based alloys for electrochemical CO 2 reduction

Cu-based catalysts currently offer the most promising route to actively and selectively produce value-added chemicals via electrochemical reduction of CO 2 (eCO 2 R); yet further improvements are required for their wide-scale deployment in carbon mitigation efforts. Here, we systematically investigate a family of dilute Cu-based alloys to explore their viability as active and selective catalysts for eCO 2 R through a combined theoretical–experimental approach. Using a quantum–classical modeling approach that accounts for dynamic solvation effects, we assess the stability and activity of model single-atom catalysts under eCO 2 R conditions. Our calculations identify that the presence of eCO2R intermediates, such as CO*, H*, and OH*, may dynamically influence the local catalyst surface composition. Additionally, we identify through binding energy descriptors of the CO*, CHO*, and OCCO* dimer intermediates that certain elements, such as group 13 elements (B, Al, and Ga), enhance the selectivity of C 2+ species relative to pure Cu by facilitating CO dimerization. The theoretical work is corroborated by preliminary testing of eCO 2 R activity and selectivity of candidate dilute Cu-based alloy catalyst films prepared by electron beam evaporation in a zero-gap gas diffusion electrode-based reactor. Of all studied alloys, dilute CuAl was found to be the most active and selective toward C 2+ products like ethylene, consistent with the theoretical predictions. Finally, we attribute the improved performance of dilute CuAl alloys to more favorable dimerization reaction energetics of bound CO species relative to that on pure Cu. In a broader context, the results presented here demonstrate the power of our simulation framework in terms of rational catalyst design.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2022

Review of the Effects of Polymer Binder Properties on Microstructure and Irreversible Volume Growth of Plastic Bonded Explosives Formulations

The rational design of effective polymeric binders for the formulation of plastic-bonded explosives (PBX) is challenging due to their inherent compositional complexity. The composites comprise irregularly shaped energetic material (EM) powders coated with low weight fractions of polymer via non-equilibrium processes such as slurry coating. Defects can deleteriously affect PBX stability and performance: nano- to micrometer-scale voids can act as loci for hot spots, lowering deflagration and detonation temperatures in unpredictable ways. Furthermore, some nominally desirable polymer properties are at odds with each other: e. g. good flow characteristics are desirable for coating and adhesion, but mechanical stiffness is needed to prevent deformation and cracking of PBX under mechanical stress. Good binder adhesion is critical, but the best means to predict and measure adhesion in PBX is not obvious. Experimental methods of determining binder adhesion on model surfaces may not capture polymer structural configurations relevant to deposition during coating. Molecular dynamics-based computational models have predicted key observables in PBX formulation, suggesting that they may be powerful tools for binder selection. In this review, primarily recent (~2006 and later) literature on polymeric binders for insensitive HE (IHE) is surveyed. We focus on how binder properties influence observable PBX properties as resistance to irreversible volume growth and void formation in PBX formulations mainly (but not exclusively) featuring 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) as the EM (e. g. PBX 9502, LX-17 and others). Conclusions from these studies yield useful guidelines for choosing HE binder candidates, as well as for the general design of highly-filled polymer composite materials. Finally, studies describing challenges in PBX formulation with the newer and more energetically dense high explosive, LLM-105, will be discussed.

adhesion↗

DOE OSTI2023

CO 2 adsorption mechanisms at the ZIF-8 interface in a Type 3 porous liquid

Porous liquids (PLs) are an attractive material for gas separation and carbon sequestration due to their permanent internal porosity and high adsorption capacity. PLs that contain zeolitic imidazole frameworks (ZIFs), such as ZIF-8, form PLs through exclusion of aqueous solvents from the framework pore due to its hydrophobicity. The gas adsorption sites in ZIF-8 based PLs are historically unknown; gas molecules could be captured in the ZIF-8 pore or adsorb at the ZIF-8 interface. To address this question, ab initio molecular dynamics was used to predict CO 2 binding sites in a PL composed of a ZIF-8 particle solvated in a water, ethylene glycol, and 2-methylimidazole solvent system. Further, the results show that CO 2 energetically prefers to reside inside the ZIF-8 pore aperture due to strong van der Waals interactions with the terminal imidazoles. However, the CO 2 binding site can be blocked by larger solvent molecules that have greater adsorption interactions. CO 2 molecules were unable to diffuse into the ZIF-8 pore, with CO 2 adsorption occurring due to binding with the ZIF-8 surface. Therefore, future design of ZIF-based PLs for enhanced CO 2 adsorption should be based on the strength of gas binding at the solvated particle surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRSDate not supplied

Lunar Landing and Launch Pad Construction – Concepts and Criteria

When a lander vehicle launches or lands on the Moon, the rocket engine exhaust plume impinges on the surface and interacts with the regolith to create blast ejecta and associated cratering of the surface. Lunar regolith blast ejecta travels at high velocities (>2,000 m/s) for long distances (kilometers) in a vacuum environment [1] creating hazards for surrounding assets and it can also impact the bottom of the lander vehicle, risking damage to the engines, thermal insulation and sensors. Ballistic particles can possibly enter cislunar space and achieve orbit as debris, if the ejecta is sufficiently energetic. The cratering and regolith erosion can endanger the vehicle itself by affecting the soil stability under the landing gear. Landing on unpredictable terrain with varying topography, natural craters and rock hazards is also hazardous risks tipping a lander at dangerous angles in extreme conditions that may also violate maximum slope angles for subsequent launch operations. During launch (Figure 1), an overpressure pulse created by the ignition of the rocket engines can pose significant ejecta risks to the vehicle. Dust clouds raised during landing limit the efficacy of sensors and reduce visibility for the astronaut pilots, creating significant real-time risk during landing site selection by the pilot or computer navigation system. Future lunar spaceports will require mitigations to these launch and landing risks [2]. There are four main objectives of this effort:1) To establish the state of the art in LLP construction methodologies. 2) To propose criteria for trade studies of LLP concepts. 3) To publicly share the authors’ ideas for potential LLP solutions. 4) To serve as the starting point for future development of LLP technologies. Establishing the state of the art in the area of off-Earth Launch & Landing Pad concepts will base-line the work that has been completed thus far and highlight the wide span between current Technology Readiness Levels (TRLs)and operational readiness. The authors aim to communicate the need for funding in this area in the near term by illustrating that there is much work to be completed before a truly viable option exists. Setting forth criteria for trade studies of LLP concepts is important for several reasons. The first and most straightforward is to establish a framework for performing trade studies on LLP concepts. This will enable NASA to select the most promising concepts for continued development, and it will also help technology developers understand how their concepts compare with others and the priorities of development effort.

landing pad↗

NASA NTRSDate not supplied

SiPM-based Technologies for Solar and Heliospheric Science

Neutrons and γ-rays are produced throughout the heliosphere and offer a unique window to understanding the fundamental processes of energetic particles. At the Sun, because neutrons and γ rays are produced by the interaction of accelerated ions in solar eruptive events, they can further our understanding of space-weather agents, processes and effects. Neutron measurements from 20-150 MeV complement high- and low-energy solar γ-ray measurements and fill the decade-wide energy gap (30-300 MeV) in the accelerated proton spectrum at the Sun, i.e., a critical missing piece in understanding the production mechanisms of solar energetic particles. For lunar or planetary studies, broadband neutron spectroscopy (covering thermal, epithermal, and fast neutrons) and γ-ray spectroscopy can serve as an effective probe of regolith composition and in situ resource utilization, including the localization of water-ice. Furthermore, fast neutrons are a particularly hazardous form of radiation for astronauts and space assets within orbiting habitats and on lunar/planetary surfaces. We discuss the critical role of SiPM-based technology in enabling the next-generation neutron/γ-ray instruments.

Georgia de Nolfo↗

DOE OSTI2025

Nonadiabatic dynamics of photoexcited thiopyridone isomers: An interplay between El-Sayed’s conditions and energy gap law

We investigated the non-adiabatic dynamics of photoexcited thiopyridone systems across their ortho-, meta-, and para-isomeric forms. The relaxation pathways of the three isomers in both gas phase and solvent environments are mapped using surface hopping dynamics based on time-dependent density functional theory. Our analysis highlights the influence of isomeric structures on photophysical behavior, offering insights into design principles to control photochemical phenomena. The simulations suggest a systematic reduction in the rate of intersystem crossing (ISC) from ortho- to meta- to para-isomer. Comparisons with multiconfigurational wave function methods in the gas phase further demonstrate how electronic structure influences the predicted dynamical pathways. The simulated dynamics demonstrates that the spin–orbit coupling strength alone does not determine the rate of ISC, as both state energetics and underlying electronic and structural features play decisive roles. These aspects explain the much slower ISC in the para-isomer, as well as the non-negligible role of the El-Sayed forbidden pathway in the computed ISC dynamics.

Complete-active space self-consistent field↗