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DOE OSTI2026

Trihydrogen Formation on Gold Nanoparticles in Strong Laser Fields

The tri-hydrogen cation (H+ 3 ) plays a central role in proton-transfer chemistry, astrochemical pathways, and hydrogen plasma environments, acting as a key indicator of ultrafast proton rearrangement. Although H+ 3 formation is studied extensively in the gas phase, its surface-mediated generation and its sensitiv- ity to nanoparticle morphology remain largely unexplored. Gold nanoparticles (AuNPs), which can localize surface charge and sustain strong electric fields, offer an ideal platform to probe such nonequilibrium reaction pathways. Us- ing reaction nanoscopy, we spatially map H+ 3 production on AuNPs exposed to intense femtosecond laser fields. By comparing spherical and faceted nanopar- ticles, we demonstrate how morphology modulates charge density and governs reaction efficiency. We find that sharp features on faceted particles concen- trate charge more effectively, promoting molecular fragmentation and enabling proton rearrangement and migration that enhance H+ 3 yields. This work opens new directions for exploiting strong-field interactions at metal interfaces to drive nanoscale reactivity and photocatalysis.

Dagar, Ritika [SLAC National Accelerator Laborator↗

DOE OSTI2026

Dynamics of the water-plasma interface in various discharge modes of atmospheric-pressure plasmas

This paper presents an experimental study of the dynamics of the water-plasma interface during the interaction high-voltage (HV) atmospheric pressure discharge with the water surface. Under the influence of the voltage applied to the pin type electrode, discharges are formed at the air layer between the sharp-tip HV electrode and deionized water. Three discharge regimes were identified from synchronized electrical waveforms and imaging: (i) a weak linear regime at 3–10.6 kV, (ii) a branching streamer regime at the maximum applied voltage of 12.6 kV, and (iii) a continuous arc-like regime occurring during the transition to lower voltage and higher current (e.g., U ≈ 3.2 kV, I ≈ 4.07 mA). High-speed shadowgraph images showed a symmetric interfacial cavity whose depth increased nonlinearly with voltage from h 0 ≈ 0.1 mm at 3 kV to h 0 ≈ 2.7 mm at 10.6 kV, reaching a maximum depth of h 0 ≈ 5.9 mm at 12.6 kV, while the cavity disappeared in the continuous-channel regime and was replaced by outward-propagating wave-like motion. The deformation of the water surface during the discharge-water interaction is governed by the balance between electric field forces, surface tension, gravitational forces, and electrohydrodynamic forces, whose relative contributions vary with the applied voltage. This effect was explained by quantitatively estimating the magnitudes of the acting forces and establishing the force balance. Optical emission spectroscopy in the continuous-channel regime indicated air plasma signatures and yielded a gas temperature of approximately 400 K, while prolonged operation (≈ 20 min) increased the water temperature to ~ 70 °C, reduced the water-layer thickness from 6 mm to 3 mm, and decreased pH from 7 to 4. These regime-resolved, quantitative results clarify how the dominant interfacial forcing shifts with discharge mode and provide a mechanistic basis for controlling plasma-water interactions in atmospheric-pressure applications.

atmospheric pressure plasma↗

NASA NTRS1997

An Analysis of Closure Mechanisms in the Plasma Wake of the TSS-1R Satellite

Collisionless Plasma Expansion (CPE), also known as "plasma expansion into a vacuum," in its most fundamental form, is the process by which a plasma expands into a void, or region highly depleted of particles. In CPE, the expansion is driven by the highly mobile electron constituent of the plasma as it moves across the density gradient and into the void region. A bi-polar electric field is set up between this rapidly expanding electron front and the massive ions, which have a low thermal speed and lag behind in the region of the plasma-void interface. These ions are quickly accelerated by the expansion electric field and can, theoretically, approach the thermal speed of the electrons. CPE is a fundamental and a very robust process in that it only requires that a sharp density gradient exist in a plasma. It has already been observed to exist in various plasmas ranging over five orders of magnitude in density. The range of phenomena in which CPE has been observed includes the closure of plasma wakes created in simulated space plasmas in the laboratory; it was found to be the process controlling the refilling of the wake created by the Space Shuttle in the ionospheric plasma; and recent in situ data, obtained by the WIND spacecraft as it passed through the wake of the earth's moon last year, have shown CPE to be involved in the closure of the Lunar wake. CPE is also expected to influence the morphology and physics of the solar wind interactions with Mercury and Mars, and has been suggested as a potential factor in such wide ranging phenomena as the acceleration of plasma away from the coma of comets and the energization of ions that underlies the upward expansion of the polar wind into the earth's magnetosphere. The Tethered Satellite System (TSS)-1R data provides an opportunity to test this process in situ under semi-controlled conditions. The available data shows the intensity, drift energy and angle of inclination to the wake of the converging ion streams at a down stream distance of one satellite radius (80 CM).

Stone, N. H.↗

NASA NTRS2002

A Unified Overset Grid Generation Graphical Interface and New Concepts on Automatic Gridding Around Surface Discontinuities

For many years, generation of overset grids for complex configurations has required the use of a number of different independently developed software utilities. Results created by each step were then visualized using a separate visualization tool before moving on to the next. A new software tool called OVERGRID was developed which allows the user to perform all the grid generation steps and visualization under one environment. OVERGRID provides grid diagnostic functions such as surface tangent and normal checks as well as grid manipulation functions such as extraction, extrapolation, concatenation, redistribution, smoothing, and projection. Moreover, it also contains hyperbolic surface and volume grid generation modules that are specifically suited for overset grid generation. It is the first time that such a unified interface existed for the creation of overset grids for complex geometries. New concepts on automatic overset surface grid generation around surface discontinuities will also be briefly presented. Special control curves on the surface such as intersection curves, sharp edges, open boundaries, are called seam curves. The seam curves are first automatically extracted from a multiple panel network description of the surface. Points where three or more seam curves meet are automatically identified and are called seam corners. Seam corner surface grids are automatically generated using a singular axis topology. Hyperbolic surface grids are then grown from the seam curves that are automatically trimmed away from the seam corners.

Chan, William M.↗

DOE OSTI2023

Microphysics of liquid water in sub-10 nm ultrafine aerosol particles

Abstract. Ultrafine aerosol particles with sizes smaller than 50 nm have been shown in recent studies to serve as a large source of cloud condensation nuclei that can promote additional cloud droplet formation under supersaturation conditions. Knowledge of the microphysics of liquid water in these droplets remains limited, particularly in the sub-10 nm particle size range, due to experimental and theoretical challenges associated with the complexity of aerosol components and the small length scales of interest (e.g., difficulty of precisely sampling the liquid–air interface, questionable validity of mean-field theoretical representations). Here, we carried out molecular dynamics (MD) simulations of aerosol particles with diameters between 1 and 10 nm and characterized atomistic-level structure and water dynamics in well-mixed and phase-separated systems with different particle sizes, NaCl salinities, and pimelic acid (PML) organic surface loadings as a function of distance from the time-averaged Gibbs dividing interface or instantaneous water–air interface. We define a sphericity factor (ϕ) that can shed light on the phase-mixing state of nanodroplets, and we reveal an unexpected dependence of mixing state on droplet size. Our results also evidence an ion concentration enhancement in ultrafine aerosols, which should modulate salt nucleation kinetics in sub-10 nm droplets, and provide detailed characterization of the influence of droplet size on surface tension and on water self-diffusivity near the interface. Analysis of water evaporation free energy and water activity demonstrates the validity of the Kelvin equation and Köhler theory at droplet sizes larger than 4 nm under moderate salinities and organic loadings and the need for further extension to account for ion concentration enhancement in sub-10 nm aerosols, droplet-size-dependent phase separation effects, and a sharp decrease in the cohesiveness of liquid water in sub-4 nm droplets. Finally, we show that an idealized fractional surface coating factor (fs) can be used to categorize and reconcile water accommodation coefficients (α*) observed in MD simulations and experimental results in the presence of organic coatings, and we resolve the droplet size dependence of α*.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1974

Mariner-9 based simulation of radiative convective temperature changes in the Martian dust-laden atmosphere-soil system

A numerical simulation of radiative, conductive, and convective heat transfer of the Martian dust-laden atmosphere-soil system is presented with particular emphasis given to heating/cooling in regions of sharp variation in temperature or absorption and its resultant impact on outgoing planetary spectral radiance, as measured by the Mariner 9 IRIS. Thermal coupling between the ground and atmospheric subsystems is modeled by the total heat flux balance at the interface. In the simulation procedure, local thermodynamic equilibrium (LTE) is assumed, and a combined strong-weak line transmission function permits short- and long-range exchanges of energy from the surface toward space. Direct absorption of insolation in the near-IR bands by both silicate dust and CO2 is incorporated.

Dannevik, W. P.↗

DOE OSTI2021

A Lagrangian Study of Interfaces at the Edges of Cumulus Clouds

Abstract Interfaces at the edge of an idealized, nonprecipitating, warm cloud are studied using direct numerical simulation (DNS) complemented with a Lagrangian particle tracking routine. Once a shell has formed, four zones can be distinguished: the cloud core, visible shell, invisible shell, and the environment. The union of the visible and invisible regions is the shell commonly referred to in literature. The boundary between the invisible shell and the environment is the turbulent–nonturbulent interface (TNTI), which is typically not considered in cloud studies. Three million particles were seeded homogeneously across the domain and properties were recorded along individual trajectories. The results demonstrate that the traditional cloud boundary (separating cloudy and noncloudy regions using thresholds applied on liquid condensate or updraft velocity) are some distance away from the TNTI. Furthermore, there is no dynamic difference between the traditional liquid-condensate boundary and the region extending to the TNTI. However, particles crossing the TNTI exhibit a sharp jump in enstrophy and a smooth increase in buoyancy. The traditional cloud boundary coincides with the location of minimum buoyancy in the shell. The shell premixes the entraining and detraining air and analysis reveals a highly skewed picture of entrainment and detrainment at the traditional cloud boundary. A preferential entrainment of particles with velocity and specific humidity higher than the mean values in the shell is observed. Large-eddy simulation of a more realistic setup detects an interface with similar properties using the same thresholds as in the DNS, indicating that the DNS results extrapolate beyond their idealized conditions.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

The homogenous alternative to biomineralization: Zn- and Mn-rich materials enable sharp organismal “tools” that reduce force requirements

We measured hardness, modulus of elasticity, and, for the first time, loss tangent, energy of fracture, abrasion resistance, and impact resistance of zinc- and manganese-enriched materials from fangs, stings and other “tools” of an ant, spider, scorpion and nereid worm. The mechanical properties of the Zn- and Mn-materials tended to cluster together between plain and biomineralized “tool” materials, with the hardness reaching, and most abrasion resistance values exceeding, those of calcified salmon teeth and crab claws. Atom probe tomography indicated that Zn was distributed homogeneously on a nanometer scale and likely bound as individual atoms to more than ¼ of the protein residues in ant mandibular teeth. This homogeneity appears to enable sharper, more precisely sculpted “tools” than materials with biomineral inclusions do, and also eliminates interfaces with the inclusions that could be susceptible to fracture. Based on contact mechanics and simplified models, we hypothesize that, relative to plain materials, the higher elastic modulus, hardness and abrasion resistance minimize temporary or permanent tool blunting, resulting in a roughly 2/3 reduction in the force, energy, and muscle mass required to initiate puncture of stiff materials, and even greater force reductions when the cumulative effects of abrasion are considered. We suggest that the sharpness-related force reductions lead to significant energy savings, and can also enable organisms, especially smaller ones, to puncture, cut, and grasp objects that would not be accessible with plain or biomineralized “tools”.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2015

Determination of the Contact Angle Based on the Casimir Effect

On a macroscopic scale, a nonreactive liquid partially covering a homogeneous solid surface will intersect the solid at an angle called the contact angle. For molten metals and semiconductors, the contact angle is materially dependent upon both the solid and liquid and typical values fall in the range 80-170 deg, depending on the crucible material. On a microscopic scale, there does not exist a precise and sharp contact angle but rather the liquid and solid surfaces merge smoothly and continuously. Consider the example of the so called detached Bridgman crystal growth process. In this technique, a small gap is formed between the growing crystal and the crucible. At the crystal/melt interface, a meniscus ring is formed. Its width can be in the range of a few micrometers, approaching a microscopic scale. It then becomes questionable to describe the shape of this meniscus by the contact angle. A more advanced treatment of the interface is needed and here we propose such a refined model. The interaction of the liquid surface with the solid can be calculated by considering two forces: a short-range repulsive force and a longer range (up to a few micrometers) Casimir or van der Waals force.

Mazuruk, Konstantin↗

NASA NTRS1989

Analysis of models for two solution crystal growth problems

Two diffusive solution crystal growth models are considered which are characterized by two phases separated by an interface, a lack of convective mixing in either phase, and the presence of diffusion components differing widely in diffusivity. The first model describes precipitant-driven solution crystal growth and the second model describes a hanging drop evaporation problem. It is shown that for certain proteins sharp concentration gradients may develop in the drop during evaporation, while under the same conditions the concentrations of other proteins remain uniform.

Fehribach, Joseph D.↗

DOE OSTI2024

Wire directed energy deposition of steel-aluminum structures using cold metal transfer process

In this study, a sharp transition from 316L stainless steel to 4043 aluminum alloy was fabricated using wire directed energy deposition (DED) via the cold metal transfer (CMT) process. The CMT process with its inherently low heat input, led to a significant reduction in intermetallic thickness at the bi-metallic interface compared to blown powder DED technique reported in the literature resulting in superior properties when compared to those of dissimilar steel-aluminum welds. Thermo-kinetic modeling confirmed that the intermetallic formation is through a classical nucleation and growth mechanism, and the fraction and thickness can be controlled by adjusting CMT process parameters to kinetically arrest or minimize the intermetallic formation. These findings underscore the efficacy of CMT-based wire DED for fabrication of steel-aluminum bi-metallic structures.

36 MATERIALS SCIENCE↗

NASA NTRS1983

Mechanism of corrosion of Ni base superalloys by molten Na2MoO4 at elevated temperatures

The corrosion of nickel base superalloy, U-700, by molten Na2MoO4 was studied in the temperature range of 750 deg to 950 deg C. After an induction period, the rate of corrosion is linear and catastrophic corrosion is observed. It is shown that the induction period is associated with the attainment of a minimum MoO3 activity in the melt, which corresponds to the equilibrium MoO3 activity for the reaction, 2MoO3(l) + Mo = 3MoO2(s). A mechanism is proposed to describe the catastrophic nature of corrosion, which involves transport of Ni++ through the melt resulting in formulation of NiO at the melt gas interface and basic fluxing of Cr2O3. The effect of the amount of Na2MoO4 on the corrosion kinetics was also studied. It is found that evaporation and the thermodynamic calculations for the Na2MoO4 - MoO3 system the activity of MoO3 is reduced considerably when dissolved in Na2MoO4, which causes a sharp decrease in the rate of evaporation of MoO3 from a Na2MoO4 - MoO3 melt.

Misra, A. K.↗

DOE OSTI2022

Support Effect and Surface Reconstruction in In 2 O 3 / m- ZrO 2 Catalyzed CO 2 Hydrogenation

Here, we investigate the chemical and structural dynamics at the interface of In 2 O 3 /m-ZrO 2 and their consequences on the CO 2 hydrogenation reaction (CO 2 HR) under reaction conditions. While acting to enrich CO 2 , monoclinic zirconia (m-ZrO 2 ) was also found to serve as a chemical and structural modifier of In 2 O 3 that directly governs the outcome of the CO 2 HR. These modifying effects include the following: (1) Under reaction conditions (above 623 K), partially reduced In 2 O 3 , i.e., InO x (0 < x < 1.5), was found to migrate in and out of the subsurface of m-ZrO 2 in a semireversible manner, where m-ZrO 2 accommodates and stabilizes InO x by serving as a reservoir. The decreased concentration of surface InO x under elevated temperatures coincides with significantly decreased selectivity toward methanol and a sharp increase of the reverse water–gas shift reaction. The reconstruction-induced variation of InO x concentration appears to be one of the most important factors contributing to the altered catalytic performance of CO 2 HR at different reaction conditions. (2) The strong interactions and reactions between m-ZrO 2 and In 2 O 3 result in the activation of a pool of In–O bonds at the In 2 O 3 /m-ZrO 2 interface to form oxygen vacancies. On the other hand, the high dispersity of In 2 O 3 nanostructures onto m-ZrO 2 prevents their over-reduction under catalytically relevant conditions (up to 673 K), when bare In 2 O 3 is unavoidably reduced into the metallic phase (In 0 ). The relationship between the extent of reduction of In 2 O 3 and catalytic performance (CO 2 conversion, CH 3 OH selectivity, or yield of CH 3 OH) suggests the presence of an optimum coverage of surface InO x and oxygen vacancies under reaction conditions. The conventional model that links catalytic performance solely to the coverage of oxygen vacancies appears invalid in the present case. In situ analysis also allows the observation of surface reaction intermediates and their interconversions, including the reduction of CO 3 * into formate, a precursor for the formation of methanol and CO. The combinative ex situ and in situ study sheds light on the reaction mechanism of the CO 2 HR on In 2 O 3 /m-ZrO 2 -based catalysts. Our findings on the large-scale surface reconstructions, support effect, and the reaction mechanism of In 2 O 3 /m-ZrO 2 for CO 2 HR may apply to other related metal oxide catalyzed CO 2 reduction reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

FSISPH: An SPH formulation for impacts between dissimilar materials

Here, we present an SPH formulation with several new features designed to better model the fully-compressible interaction of dissimilar materials. We developed the new method to simulate the atmospheric entry and break-up of small celestial bodies in planetary atmospheres. The formulation uses a unity-based, density-energy discretization of the hydrodynamic conservation laws with linear-corrected kernel gradients. To account for variations in compressibility, we use an HLLC approximate Riemann solver to adjust the velocity gradient at material interfaces. To handle large transverse velocity discontinuities, we introduce a simple slip interface model that limits the artificial viscosity at material interfaces. Diffusion is optionally applied through the velocity gradient and this allows the density and specific thermal energy to evolve in a manner more consistent with the first law of thermodynamics in comparison to other more direct diffusion schemes. We also introduce a material-local second-order artificial conduction scheme used to smooth the specific thermal energy field. Material damage fits neatly under this framework by treating the damage front as a material interface. The method has been implemented as a solver, FSISPH, within the code, Spheral++, and is publicly available on github. We test our new solver on a number of classic shock, mixing, and multi-material problem. The components we outline can significantly improve accuracy of SPH for problems with sharp contact discontinuities.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1987

Synthetic estimation filters for a control system

Hybrid optical correlators, which use spatial light modulators and solid state imagers to interface computers and optical Fourier correlators, will allow the rapid changing of filters and digital pre- or post-correlation processing in vision systems. However, optical correlation (particulary with phase-only filtration) is notoriously sensitive to mismatches of rotation and magnification between the reference image and the input image. Such sharpness is not always desirable if the correlation pattern is to be used in a control system. Two methods of conforming the response of an inherently sharp-response optical correlation to an in plane rotation between reference and object images are discussed. The objective is to condition the correlation for better suitability to a vision-controlled system. The first method is controlled convolutional blurring of a reference image followed by construction of a matched filter (perhaps implemented as a phase-only filter). An alternative is discussed in more detail: it is a synthesis from sharp filters, so weighted as to produce a specified off-center behavior.

Juday, Richard D.↗

NASA NTRS1997

Numerical Study of a Continuum Sonic Jet Interacting with a Rarefield Flow

The results of a numerical study with flow and boundary conditions based on an experiment of a continuum sonic jet interacting with rarefied flow about a sharp leading edge flat plate at zero incidence are presented. Comparisons are made between computational fluid dynamics (CFD) and direct simulation Monte Carlo (DSMC) solutions which provide an assessment of applying each technique to the flow conditions of the experiment. An analysis of the CFD results revealed a correlation between the interaction interface of the jet continuum breakdown surface and a non-dimensional parameter derived from jet and free stream flow conditions. Using the breakdown surface from the correlation, the continuum jet was uncoupled from the interaction, thus allowing an uncoupled CFD-DSMC solution to be obtained. Also, a nearest neighbor collision algorithm, similar to the subcell technique, was implemented in the DSMC solution technique. The comparison between CFD and DSMC results shows good qualitative agreement in the interaction region and good quantitative agreement elsewhere.

Glass, Christoper E.↗

NASA NTRS1989

Knowledge representation in space flight operations

In space flight operations rapid understanding of the state of the space vehicle is essential. Representation of knowledge depicting space vehicle status in a dynamic environment presents a difficult challenge. The NASA Jet Propulsion Laboratory has pursued areas of technology associated with the advancement of spacecraft operations environment. This has led to the development of several advanced mission systems which incorporate enhanced graphics capabilities. These systems include: (1) Spacecraft Health Automated Reasoning Prototype (SHARP); (2) Spacecraft Monitoring Environment (SME); (3) Electrical Power Data Monitor (EPDM); (4) Generic Payload Operations Control Center (GPOCC); and (5) Telemetry System Monitor Prototype (TSM). Knowledge representation in these systems provides a direct representation of the intrinsic images associated with the instrument and satellite telemetry and telecommunications systems. The man-machine interface includes easily interpreted contextual graphic displays. These interactive video displays contain multiple display screens with pop-up windows and intelligent, high resolution graphics linked through context and mouse-sensitive icons and text.

Busse, Carl↗

NASA NTRS1996

Forced Oscillations of Supported Drops

Oscillations of supported liquid drops are the subject of wide scientific interest, with applications in areas as diverse as liquid-liquid extraction, synthesis of ceramic powders, growing of pure crystals in low gravity, and measurement of dynamic surface tension. In this research, axisymmetric forced oscillations of arbitrary amplitude of viscous liquid drops of fixed volume which are pendant from or sessile on a rod with a fixed or moving contact line and surrounded by an inviscid ambient gas are induced by moving the rod in the vertical direction sinusiodally in time. In this paper, a preliminary report is made on the computational analysis of the oscillations of supported drops that have 'clean' interfaces and whose contact lines remain fixed throughout their motions. The relative importance of forcing to damping can be increased by either increasing the amplitude of rod motion A or Reynolds number Re. It is shown that as the ratio of forcing to damping rises, for drops starting from an initial rest state a sharp increase in deformation can occur when they are forced to oscillate in the vicinity of their resonance frequencies, indicating the incipience of hysteresis. However, it is also shown that the existence of a second stable limit cycle and the occurrence of hysteresis can be observed if the drop is subjected to a so-called frequency sweep, where the forcing frequency is first increased and then decreased over a suitable range. Because the change in drop deformation response is abrupt in the vicinity of the forcing frequencies where hysteresis occurs, it should be possible to exploit the phenomenon to accurately measure the viscosity and surface tension of the drop liquid.

Wilkes, Edward D.↗