Search NASA⌕ Search

SEARCH · Search NASA

Results for “surface hopping”

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.

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

At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Two-step spin-coating of vacancy-ordered double perovskites enables growth of thin films for electronic devices

Vacancy-ordered double perovskites (VODPs), such as Cs 2 TeX 6 (X = Cl, Br, I), are lead-free alternatives to conventional metal-halide perovskites (MHPs). One limitation of VODPs is the lack of processes to form thin films relevant for physical characterization and electronic devices. A two-step spin-coating method was developed for synthesizing high-quality films of Cs 2 TeBr 6 . Independently depositing CsBr and TeBr 4 enables high precursor concentrations and control over crystallization kinetics. By optimizing the spin-coating parameters, conversion of precursors to phase pure films was observed using structural and surface characterization methods. The growth of mixed-halide systems was investigated using alternative salts including CsCl and CsI. The formation of halide alloys was found to depend on the existence of routes to byproducts. Lastly, single carrier diodes of Cs2TeBr6 were designed following valence band characterization with photoelectron spectroscopy. Temperature-dependent space-charge-limited current measurements revealed that transport occurs by hopping and the hole mobility is 3.2 × 10 −5 cm 2 V −1 s −1 near room temperature. As a result, the insights from the 2-step procedure provide a pathway towards making semiconducting devices from VODPs.

Kuklinski, Owen [University of California, Santa B↗
NASA NTRS1982

30/20 GHz communications satellite multibeam antenna

A 20 GHz downlink satellite antenna design is described. The aperture simultaneously radiates 18 fixed, 0.3 deg width pencil beams directed at 18 cities distributed over CONUS for Trunking Service. All beams use the same trunk frequency allocation for 18 reuses of the band. The same aperture also radiates six additional 0.3 deg spot beams for Customer Premises Service (CPS) for TDMA beam hopping operation to small terminals anywhere in CONUS. Each CPS beam scans one sector of CONUS and all six beams are frequency reused in a CPS band. Offset dual reflector optics are used with a feed array and multiport beam forming network (BFN). For so many frequency reuses, sidelobes per beam must be 30 to 40 dB down over CONUS. Novel dual reflector optics were devised with shaped surfaces providing low aberrations for all beam positions over CONUS (+ or - 12 BW by + or - 5 BW). Scan loss under 1 dB is calculated with nearly constant sidelobes. For each beam position, a 7-element cluster of feeds is activated in the feed array with coefficients adjusted by the BFN to maintain low sidelobes and thus high beam isolation for frequency reuse.

Scott, W. G.↗
DOE OSTI2022

Coupled Hubbard ladders at weak coupling: Pairing and spin excitations

The Hubbard model provides a simple framework in which one can study how certain aspects of the electronic structure of strongly interacting systems can be tuned to optimize the superconducting pairing correlations and how these changes affect the mechanisms giving rise to them. Here we use a weak-coupling random phase approximation to study a two-dimensional Hubbard model with a unidirectional modulation of the hopping amplitudes as the system evolves from the uniform square lattice to an array of weakly coupled two-leg ladders. We find that the pairing correlations retain their dominant d x 2 - y 2- wavelike structure and that they are significantly enhanced for a slightly modulated lattice. This enhancement is traced backed to an increase in the strength of the spin-fluctuation pairing interaction due to favorable Fermi surface nesting in the modulated system. We then use a random-phase approximation BCS framework to examine the evolution of the neutron resonance in the superconducting state. We find that it changes only weakly for moderate modulations, but breaks up into two distinct resonances at incommensurate wave vectors in the limit of weakly coupled ladders.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2019

Broadband Continuous Single-mode Tuning of a Short-cavity Quantum-cascade VECSEL

Changing the length of a laser cavity is a simple technique for continuously tuning the wavelength of a laserbutis rarelyused for broad fractional tuning, with a notable exception of the diode laser VCSEL1,2. This is because, to avoid mode hopping, the cavity must be keptopticallyshort to ensure a large free-spectral-range (FSR) compared to the gain bandwidth of the amplifying material. Terahertz quantum-cascade (QC) lasers are ideal candidates for such a short cavity scheme as they demonstrate exceptional gain bandwidths (up to octave spanning) and can be integrated with broadband amplifying metasurfaces. We present such a QC-metasurface based vertical-external-cavity surface-emitting-laser (VECSEL) that exhibits over 20% continuous fractional tuning of a single laser mode. Such tuning is possible because the metasurface has sub-wavelength thickness which allows lasing on low-order Fabry-Pérot cavity modes. Good beam quality and high output power are simultaneously obtained.

Christopher A Curwen↗
NASA NTRS2012

Mars Surface Mobility Leading to Sustainable Exploration

A Mars rocket-propelled hopper concept was evaluated for feasibility through analysis and experiments. The approach set forth in this paper is to combine the use of in-situ resources in a new Mars mobility concept that will greatly enhance the science return while providing the first opportunity towards reducing the risk of incorporating ISRU into the critical path for the highly coveted, but currently unaffordable, sample return mission. Experimental tests were performed on a high-pressure, self-throttling gaseous oxygen/methane propulsion system to simulate a two-burn-with-coast hop profile. Analysis of the trajectory, production plant requirements, and vehicle mass indicates that a small hopper vehicle could hop 2 km every 30 days with an initial mass of less than 60 kg. A larger vehicle can hop 15 km every 30 to 60 days with an initial mass of 300 to 430 kg.

Linne, Diane L.↗
NASA NTRS1986

A study of pulse surface flashover in a vacuum

The prebreakdown phenomenon of pulsed surface flashover across solid insulators has been observed in a vacuum using image converter photography. A very good time and space resolution has been obtained. In summary, it was found that visible light (low luminosity) is initially emitted from the cathode and the light front propagates at a constant speed of approximately 1 X 10 to the 7th power ms. This low luminous light has a banded structure corresponding to the electron hopping distance as proposed in theoretical flashover models, and the light intensity gradually increases as it travels towards the anode. The bright light starts from the anode and expands towards the cathode, bridging the gap within 0.5 ns.

Lakdawala, Vishnukumar K.↗
NASA NTRS1983

Interface states and internal photoemission in p-type GaAs metal-oxide-semiconductor surfaces

An interface photodischarge study of p-type GaAs metal-oxide-semiconductor (MOS) structures revealed the presence of deep interface states and shallow donors and acceptors which were previously observed in n-type GaAs MOS through sub-band-gap photoionization transitions. For higher photon energies, internal photoemission was observed, i.e., injection of electrons to the conduction band of the oxide from either the metal (Au) or from the GaAs valence band; the threshold energies were found to be 3.25 and 3.7 + or - 0.1 eV, respectively. The measured photoemission current exhibited a thermal activation energy of about 0.06 eV, which is consistent with a hopping mechanism of electron transport in the oxide.

Kashkarov, P. K.↗
NASA NTRS1985

Characterization of erosion of metallic materials under cavitation attack in a mineral oil

Cavitation erosion and erosion rates of eight metallic materials representing three crystal structures were studied. The erosion experiments were conducted with a 20-kHz ultrasonic magnetostrictive oscillator in a viscous mineral oil. The erosion rates of the metals with an fcc matrix were 10 to 100 times higher than that of an hop-matrix titanium alloy. The erosion rates of iron and molybdenum, with bcc matrices, were higher than that of the titanium alloy but lower than those of those of the fcc materials. Studies with scanning electron microscopy indicated that the cavitation pits were initially formed at the grain boundaries and precipitates and that the pits formed at the junction of grain boundaries grew faster than the others. Transcrystalline craters formed by cavitation attack over the surface of grains and roughened the surfaces by multiple slip and twinning. Surface roughness measurements showed that the pits that formed over the grain boundaries deepened faster than pits. Computer analysis revealed that a geometric expression describes the nondimensional erosion curves during the time period 0.5 t (sub 0) t 2.5 t (sub 0), where t (sub 0) is the incubation period. The fcc metals had very short incubation periods; the titanium alloy had the longest incubation period.

Rao, B. C. S.↗
NASA NTRS2015

Kinetic Monte Carlo Simulation of Oxygen Diffusion in Ytterbium Disilicate

Silicon-based ceramic components for next-generation jet turbine engines offer potential weight savings, as well as higher operating temperatures, both of which lead to increased efficiency and lower fuel costs. Silicon carbide (SiC), in particular, offers low density, good strength at high temperatures, and good oxidation resistance in dry air. However, reaction of SiC with high-temperature water vapor, as found in the hot section of jet turbine engines in operation, can cause rapid surface recession, which limits the lifetime of such components. Environmental Barrier Coatings (EBCs) are therefore needed if long component lifetime is to be achieved. Rare earth silicates such as Yb2Si2O7 and Yb2SiO5 have been proposed for such applications; in an effort to better understand diffusion in such materials, we have performed kinetic Monte Carlo (kMC) simulations of oxygen diffusion in Ytterbium disilicate, Yb2- Si2O7. The diffusive process is assumed to take place via the thermally activated hopping of oxygen atoms among oxygen vacancy sites or among interstitial sites. Migration barrier energies are computed using density functional theory (DFT).

Computer Simulation↗
DOE OSTI2023

Engineering Robust Metallic Zero-Mode States in Olympicene Graphene Nanoribbons

Metallic graphene nanoribbons (GNRs) represent a critical component in the toolbox of low-dimensional functional materials technology serving as 1D interconnects capable of both electronic and quantum information transport. The structural constraints imposed by on-surface bottom-up GNR synthesis protocols along with the limited control over orientation and sequence of asymmetric monomer building blocks during the radical step-growth polymerization have plagued the design and assembly of metallic GNRs. Here, we report the regioregular synthesis of GNRs hosting robust metallic states by embedding a symmetric zero-mode (ZM) superlattice along the backbone of a GNR. Tight-binding electronic structure models predict a strong nearest-neighbor electron hopping interaction between adjacent ZM states, resulting in a dispersive metallic band. First-principles density functional theory-local density approximation calculations confirm this prediction, and the robust, metallic ZM band of olympicene GNRs is experimentally corroborated by scanning tunneling spectroscopy.

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

Decoding Antenna Behavior in Metal—Organic Frameworks

Metal–organic frameworks (MOFs) define a solid-state platform for developing artificial photosystems. Efficient anisotropic exciton migrations in these frameworks entail “antenna behavior” that can power up the distal interior reaction centers (RC), driving charge separation between donor-acceptor pairs. Reminiscent of the natural light-harvesting complex, such processes can achieve high quantum yield by exploiting the vast interior surface of the porous crystallites. It is important to understand the optimum positioning of the RC site relative to the anisotropic exciton migration path within these frameworks. The efficiency of such antenna behavior is probed here through Stern–Volmer (SV) type analysis with a series of node-anchored redox quenchers, ferrocene-carboxylate, ferrocene acetate, and dinitrobenzoate. Decoding various intrinsic processes, this work constructs a revised SV formalism in solid assembly that hosts ultrafast anisotropic exciton migration to account for the intrinsic exciton hopping rate from the extrinsic electron transfer rate, and the dimension of effective quenching. In conclusion, this transformative understanding can be applied to other relevant solid-state assemblies.

Saha, Bapan [Southern Illinois University, Carbond↗
DOE OSTI2022

Title Coherent X-ray Studies of Surface Growth and Patterning Processes

X-ray Photon Correlation Spectroscopy (XPCS) is being developed as a tool to study nanoscale dynamics of fluctuations during thin film growth and surface patterning. XPCS examines the evolution of the X-ray scattering speckle pattern in reciprocal space to reveal dynamics information not accessible through any other means. Unlike low-coherence conventional X-ray scattering, which incoherently averages over different regions of a sample, coherent X-ray scattering is sensitive to the detailed structure of a given sample at that moment in time. In thin film growth processes, heterodyning, which occurs due to coherent mixing of two scattered signals, can be used to investigate the relationship between surface growth velocity and defect propagation. And, for polycrystalline thin film growth, the spatial coherence of the X-ray beam can substitute for the missing spatial coherence of the growth process to track layered growth in detail, even in a growth regime in which there are no conventional growth oscillations of the X-ray intensity. This has opened the door for detailed dynamics studies of individual atomic layers during real-world growth and patterning, not just in perfect single-crystal growth cases, which greatly expands the applicability of in-situ X-ray scattering methods. Step-flow dynamics in mounded polycrystalline growth has been studied separately for two thin film organic semiconductors deposited by thermal deposition in a vacuum environment, C60 and diindenoperylene (DIP). Highly oriented polycrystalline thin films are readily obtained in both systems, where mounds are composed of crystalline monolayer-height steps and terraces in a so-called wedding cake morphology. The formation of mounds is understood to be due to significant Ehrlich-Schwoebel step edge barriers that inhibit molecules from hopping down from one layer to the one below. The mounds exhibit local step flow, which can be monitored using coherent X-ray scattering. This is made possible due to heterodyning between scattering from the average mounds and the moving steps, which becomes visible in XPCS analysis. The effect of desorption, i.e. re-evaporation of deposited molecules is found to be important for understanding these processes. The impact of this work is to enable testing of models of step dynamics, the shape of mounds, and merging of mounds to form continuous thin films. Highly ordered polycrystalline thin films deposited on inexpensive substrates have applications in thin film solar cells and other organic electronic devices. In a separate set of experiments, speckle analysis during self-organized ion beam nanopatterning reveals memory stretching back to the beginning of patterning in the early stages and enables measurement of the velocity of self-organized patterns across surfaces providing the possibility of stringent new tests of the theory of pattern formation and motion.

36 MATERIALS SCIENCE↗
NASA NTRS2015

Modeling and Simulation of Vehicle Dynamics on the Surface of Phobos

In this paper we analyze the dynamics of a spacecraft in proximity of Phobos by developing the equations of motion of a test mass in the Phobos rotating frame using a model based on circularly-restricted three body problem, and by analyzing the dynamics of a ATHLETE hopper vehicle interacting with the soil under different soil-interaction conditions. The main conclusion of the numerical studies is that the system response is dominated by the stiffness and damping parameters of the leg springs, with the soil characteristics having a much smaller effect. The system simulations identify ranges of parameters for which the vehicle emerges stably (relying only on the passive viscoelastic damper at each leg) or unstably (needing active attitude control) from the hop. The implication is that further experimental and possibly computational modeling work, as well as site characterization (from precursor missions) will be necessary to obtain validated performance models.

soil-structure interaction↗
NASA NTRS2018

Pluto Hop, Skip, and Jump

This is the Final Report from Global Aerospace Corporation on this NIAC effort (Grant Nos.: NNX17AJ71G and 80NSSC18K0062) to develop the Pluto Hop, Skip, and Jump mission concept. We sought out to establish the feasibility of using a large inflatable drag device to decelerate and land on Pluto from interplanetary speed (~14 km/s) using only the Pluto atmosphere and just a few kilograms of propellant. The design and analysis efforts in Phase I indicated that this is feasible. Aerodynamic heating and loads were found to be orders of magnitude less than typical planetary entries due to the ultra-low ballistic coefficient craft and the low density and large scale height of the Pluto atmosphere. The deceleration system is capable of delivering a 200-kg lander-hopper to the surface or inserting an orbiter of a similar mass using aerocapture. Mission analysis work led to a reference mission with Earth launch in 2029, Jupiter assist in 2030, and Pluto arrival in 2040.

Goldman, Benjamin↗
DOE OSTI2023

Effect of Hydrophilicity-Imparting Substituents on Exciton Delocalization in Squaraine Dye Aggregates Covalently Templated to DNA Holliday Junctions

Molecular aggregates exhibit emergent properties, including the collective sharing of electronic excitation energy known as exciton delocalization, that can be leveraged in applications such as quantum computing, optical information processing, and light harvesting. In a previous study, we found unexpectedly large excitonic interactions (quantified by the excitonic hopping parameter J m,n ) in DNA-templated aggregates of squaraine (SQ) dyes with hydrophilic-imparting sulfo and butylsulfo substituents. Here, we characterize DNA Holliday junction (DNA-HJ) templated aggregates of an expanded set of SQs and evaluate their optical properties in the context of structural heterogeneity. Specifically, we characterized the orientation of and J m,n between dyes in dimer aggregates of non-chlorinated and chlorinated SQs. Here, three new chlorinated SQs that feature a varying number of butylsulfo substituents were synthesized and attached to a DNA-HJ via a covalent linker to form adjacent and transverse dimers. Various characteristics of the dye, including its hydrophilicity (in terms of log P o/w ) and surface area, and of the substituents, including their local bulkiness and electron withdrawing capacity, were quantified computationally.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Ion-Electron Coupling-Driven Redox Behavior in Metal–Organic Frameworks

Redox-active metal–organic frameworks (MOFs) have long been proposed as electronic transport platforms, yet the microscopic origin of their conductivity remains debated. A theoretical demonstration reveals charge transport in a Zn(pyrazole–naphthalene diimide (NDI)) MOF arising not from delocalized band-like states but from redox hopping between discrete linker sites. Using ab initio molecular dynamics simulations combined with electronic structure analysis, we established a direct link among electron injection, structural reorganization, and transport. Electron accumulation proceeds sequentially and site-selectively from imide and carbonyl groups of the NDI core progressively involving pyrazole N atoms at higher reduction states, through a hierarchy of redox-active sites. In contrast, Zn nodes remain essentially redox-inactive, which confirms their structural role. Density-of-states analysis corroborates a transport regime dominated by linker-centered states with evolving p-character upon reduction, resulting in dynamically reconfigured conduction networks. Real-time trajectories reveal anisotropic linker-to-linker electron transfer modulated by counterion coordination. This cooperative ion–electron regime emerges from potential energy surface collapse into a single low-barrier transition (ΔG ‡ ≈ 45 meV), where ionic and electronic motions evolve adiabatically on the same free-energy landscape. Elucidating redox conductivity in Zn(pyrazole–NDI) MOFs provides a theoretical framework for use in neuromorphic computing and related technologies.

Charge transfer↗
DOE OSTI2023

Hydrogen in disordered titania: connecting local chemistry, structure, and stoichiometry through accelerated exploration

Hydrogen incorporation in native surface oxides of metal alloys often controls the onset of metal hydriding, with implications for materials corrosion and hydrogen storage. A key representative example is titania, which forms as a passivating layer on a variety of titanium alloys for structural and functional applications. These oxides tend to be structurally diverse, featuring polymorphic phases, grain boundaries, and amorphous regions that generate a disparate set of unique local environments for hydrogen. Here, we introduce a workflow that can efficiently and accurately navigate this complexity. First, a machine learning force field, trained on ab initio molecular dynamics simulations, was used to generate amorphous configurations. Density functional theory calculations were then performed on these structures to identify local oxygen environments, which were compared against experimental observations. Second, to classify subtle differences across the disordered configuration space, we employ a graph-based sampling procedure. Finally, local hydrogen binding energies and hopping kinetics are computed using exhaustive density functional theory calculations on representative configurations. Here, we leverage this methodology to show that hydrogen binding energetics are described by local oxygen coordination, which in turn is affected by stoichiometry, and form the basis of hopping kinetics and diffusion. Together these results imply that hydrogen incorporation and transport in TiO x can be tailored through compositional engineering, with implications for improving the performance and durability of titanium-derived alloys in hydrogen environments.

36 MATERIALS SCIENCE↗
NASA NTRS2016

Risk Assessment of Cassini Sun Sensor Integrity Due to Hypervelocity Impact of Saturn Dust Particles

A sophisticated interplanetary spacecraft, Cassini is one of the heaviest and most sophisticated interplanetary spacecraft humans have ever built and launched. Since achieving orbit at Saturn in 2004, Cassini has collected science data throughout its four-year prime mission (2004-08), and has since been approved for first and second extended missions through September 2017. In late 2016, the Cassini spacecraft will begin a daring set of ballistic orbits that will hop the rings and dive between the upper atmosphere of Saturn and its innermost D-ring twenty-two times. The "dusty" environment of the inner D-ring region the spacecraft must fly through is hazardous because of the possible damage that dust particles, travelling at speeds as high as 31.4 km/s, can do to spacecraft hardware. During hazardous proximal ring-plane crossings, the Cassini mission operation team plans to point the high-gain antenna to the RAM vector in order to protect most of spacecraft instruments from the incoming energetic ring dust particles. However, this particular spacecraft attitude will expose two Sun sensors (that are mounted on the antenna dish) to the incoming dust particles. High-velocity impacts on the Sun sensor cover glass might penetrate the 2.54-mm glass cover of the Sun sensor. Even without penetration damage, craters created by these impacts on the surface of the cover glass will degrade the transmissibility of light through it. Apart from being directly impacted by the dust particles, the Sun sensors are also threatened by some fraction of ricochet ejecta that are produced by dust particle impacts on the large antenna dish (made of graphite fiber epoxy composite material). Finally, the spacecraft attitude control system must cope with disturbances due to both the translational and angular impulses imparted on the large antenna dish and the long magnetometer boom by the incoming high-velocity projectiles. Analyses performed to quantify the risks the Sun sensors must contend with during these hazardous ring-plane crossings are given in this paper

Lee, Allan Y.↗