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NASA NTRS1984

Analysis of large solid propellant rocket engine exhaust plumes using the direct simulation Monte Carlo method

A new solution procedure has been developed to analyze the flowfield properties in the vicinity of the Inertial Upper Stage/Spacecraft during the 1st stage (SRMI) burn. Continuum methods are used to compute the nozzle flow and the exhaust plume flowfield as far as the boundary where the breakdown of translational equilibrium leaves these methods invalid. The Direct Simulation Monte Carlo (DSMC) method is applied everywhere beyond this breakdown boundary. The flowfield distributions of density, velocity, temperature, relative abundance, surface flux density, and pressure are discussed for each species for 2 sets of boundary conditions: vacuum and freestream. The interaction of the exhaust plume and the freestream with the spacecraft and the 2-stream direct interaction are discussed. The results show that the low density, high velocity, counter flowing free-stream substantially modifies the flowfield properties and the flux density incident on the spacecraft. A freestream bow shock is observed in the data, located forward of the high density region of the exhaust plume into which the freestream gas does not penetrate. The total flux density incident on the spacecraft, integrated over the SRM1 burn interval is estimated to be of the order of 10 to the 22nd per sq m (about 1000 atomic layers).

Hueser, J. E.↗

NASA NTRS1994

Optical, IUE, and ROSAT observations of the eclipsing nova-like variable V347 Puppis (LB 1800)

Using time-resolved optical spectroscopy and UBVRI and high-speed photometry obtained at Mount Stromlo Observatory, Mount John University Observatory, and the South African Astronomical Observatory; International Ultraviolet Explorer (IUE) ultraviolet spectroscopy; and Roentgen Satellite (ROSAT) survey X-ray fluxes, we present a study of the accretion disk, hot spot, and emission line regions in the bright eclipsing nova-like variable V347 Pup (LB 1800). In the optical and UV, V347 Pup is a strong emission line source with a continuum spectrum which is remarkably red for a high-M cataclysmic variable. Consistent with its high inclination, we interpret the continuum spectrum as the superposition of the spectrum of the cool (T(sub eff) approximately 7000 K) outer edge and the hot (T(sub eff) approximately 100,000 K) inner regions of a self-eclipsed accretion disk. For the assumed parameters, the model matches the level and shape of the observed spectrum for an inclination of approximately 88 and a distance of approximately 300 pc. The prominent hump in the optical and UV light curves just before eclipse manifests the presence of the hot spot where the accretion stream strikes the edge of the disk. The wavelength dependence of the amplitude of the hump is best modeled by a spot having an effective temperature of approximately 25,000 K and an area of approximately 3 x 10(exp 18) sq cm if the spot radiates like a blackbody, or an effective temperatue of approximately 14,000 K and an area of approximately 3 x 10(exp 19) sq cm if it radiates with a stellar spectrum. In either case, the hot spot produces only one-tenth of the predicted luminosity for the assumed mass-transfer rate of 10(exp -8) solar mass/yr. Either the hot spot is 'buried' in the edge of the accretion disk, or a significant fraction of its luminosity is radiated away in lines. The difference in azimuth between the peak of the hump and the dynamically expected location of the hot spot suggests that the spot's emitting surface is rotated forward by approximately 36 deg relative to the edge of the disk.

Mauche, Christopher W.↗

NASA NTRSDate not supplied

Demonstration of Capability to Simulate Particle Irregular Shape and Poly-Disperse Mixtures Within Lunar Lander Plume-Surface Interaction

Plume-Surface Interaction (PSI) between lander engine plumes and regolith soil creates hazards in obscuration and contamination by particle clouds, high-energy ejecta streams, and landing area cratering damage. The MSFC Fluid Dynamics Branch is developing simulation tools to offer a predictive PSI capability to NASA customers such as the Human Lander System (HLS) and Commercial Lunar Payload Services (CLPS). The Gas-Granular Flow Solver (GGFS) is the main application tool for coupled gas-particle two-phase flow simulations to predict the range of PSI effects from onset of surface erosion to deep crater formation. GGFS features an Eulerian-Eulerian modeling approach, treating both gas and granular material as interacting continuum phases. Modeling the lunar regolith granular material fluidic characteristics poses special challenges due to complex particle shapes and mixture composition. The lunar regolith is poorly sorted with broad particle size distributions and large fines content. It has significant cohesion, due to interlocking jagged particle shapes. Eulerian granular material flow modeling requires closure formulations for the granular material constitutive models (stress, friction, collisional and kinetic energy dissipation, drag, etc.). While closure models for spherical particles are available from particle kinetic theory, closure models for realistic non-spherical particles must be extracted from unit physics Discrete Element Model (DEM) particle interaction simulations and provided in the form of tabular datasets. The effects of particle irregular shape (non-spherical shape factors, angular particle surface roughness, and interlocking features) are simulated by approximating the particle features in the form of grouped elemental spheres to form composite particles in the DEM simulations. The effects of the wide range of regolith mixture particle sizes and the strong effects of the presence of the small particle sizes results in high cohesion and low porosity of the regolith mixture. The range of particle sizes is simulated by binning the particle sizes into an appropriate finite number of particle-size species and solving the problem as a species mixture. Combining these two modeling approaches enables simulations to capture both, the contributions of the irregular particle shape and the particle size distribution. The integration and maturation of the DEM-based constitutive model database generation process and poly-disperse mixture binning approach into the GGFS simulation framework are proceeding under funding by the NASA Game Changing Development program. The status of current capabilities will be presented in comparisons of crater characteristics resulting for spherical and irregular shape particles, and for mono-, bi-, and tri-disperse mixture simulations of Apollo LM plume-surface interaction. The computational results confirm the significance of including the particle shape and mixture effects. Going forward plans for the full implementation of the general poly-disperse regolith modeling capability and maturation towards NASA project application readiness under the GCD program will be presented.

Peter A Liever↗

NASA NTRSDate not supplied

Demonstration of Capability to Simulate Particle Irregular Shape and Poly-Disperse Mixtures Within Lunar Lander Plume-Surface Interaction

Peter A. Liever↗

NASA NTRS2015

DSMC Simulations of Disturbance Torque to ISS During Airlock Depressurization

The primary attitude control system on the International Space Station (ISS) is part of the United States On-orbit Segment (USOS) and uses Control Moment Gyroscopes (CMG). The secondary system is part of the Russian On orbit Segment (RSOS) and uses a combination of gyroscopes and thrusters. Historically, events with significant disturbances such as the airlock depressurizations associated with extra-vehicular activity (EVA) have been performed using the RSOS attitude control system. This avoids excessive propulsive "de-saturations" of the CMGs. However, transfer of attitude control is labor intensive and requires significant propellant. Predictions employing NASA's DSMC Analysis Code (DAC) of the disturbance torque to the ISS for depressurization of the Pirs airlock on the RSOS will be presented [1]. These predictions were performed to assess the feasibility of using USOS control during these events. The ISS Pirs airlock is vented using a device known as a "T-vent" as shown in the inset in figure 1. By orienting two equal streams of gas in opposite directions, this device is intended to have no propulsive effect. However, disturbance force and torque to the ISS do occur due to plume impingement. The disturbance torque resulting from the Pirs depressurization during EVAs is estimated by using a loosely coupled CFD/DSMC technique [2]. CFD is used to simulate the flow field in the nozzle and the near field plume. DSMC is used to simulate the remaining flow field using the CFD results to create an in flow boundary to the DSMC simulation. Due to the highly continuum nature of flow field near the T-vent, two loosely coupled DSMC domains are employed. An 88.2 cubic meter inner domain contains the Pirs airlock and the T-vent. Inner domain results are used to create an in flow boundary for an outer domain containing the remaining portions of the ISS. Several orientations of the ISS solar arrays and radiators have been investigated to find cases that result in minimal disturbance torque. Figure 1 shows surface pressure contours on the ISS and a plane of number density contours for a particular case.

Lumpkin, F. E., III↗

NASA NTRS1981

The optical and probe measurement of NO - A comparative study

Measurements were made of NO formation in both subsonic turbulent and nonturbulent media generated from gaseous and liquid fuels. Quartz and metallic, cooled and uncooled probes were employed, and optical measurements were made in the UV with narrow-line and continuum lamps. The extent of systematic error bias in these methods was studied over a wide range of conditions. High resolution measurements were made only on flat flames using a high pressure Xe lamp, while low resolution measurements were done with a hollow cathode lamp on flat flame, swirl burner and jet combustor exhausts. Optical data were reduced using a first principles spectral model and multiple zone treatment of the optical path. No major discrepancies related to processes occurring in probes were identified. Good agreement can be expected in measurements made in subsonic exhaust streams up to 2000 K.

Zabielski, M. F.↗

DOE OSTI2020

Multi-Scale Modeling Framework for Mercury Biogeochemistry

Multi-Scale modeling of mercury (Hg) geochemical speciation and reactions has been performed by integrating atomistic quantum chemical calculations with continuum scale speciation models. Major progress has been made in the improvement of quantum chemical models to calculate critical thermodynamic data for Hg complexes in aquatic environments. Rapid and reliable quantum chemical approaches have been developed for calculating acid dissociation constants (pK a ) and stability constants (log K), with calculated mean unsigned errors of 0.5 and 1.5 log units, respectively for ligand molecules and Hg complexes. At the continuum scale, systematic analysis of uncertainty propagation in mercury (Hg) speciation modeling has been conducted and was used to identify environmental conditions under which thermodynamic constant uncertainties are significant and recommended to be accounted for. The integrated framework for multi-scale modeling of mercury geochemistry is open to the research community through the web-based multiscale modeling aqueous speciation resource, AQUA-MER. The improved quantum chemical approaches for thermodynamic constant calculations are accessible through AQUA-MER and can be used to provide the missing constants in the continuum scale speciation calculations. In addition to low molecular mass Hg complex speciation, modeling natural aquatic environments also involve the transport of high molecular weight dissolved organic matter (DOM) in reactive flows simultaneously with equilibrium and kinetic reactions. To this end, atomistic MD simulations were performed to capture the details of aggregation, mechanisms and distribution of functional groups in DOM at the molecular level. The elemental composition and calculated bulk properties of the DOM models are in close agreement with experimental measurements. A travel-time based reactive transport model in the hyporheic zone of stream corridors was established for the multicomponent Hg-DOM-S system and implemented through PFLOTRAN.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1990

Beam-generated upper hybrid noise in Jupiter's outer magnetosphere

A model for generation of upper hybrid waves in Jupiter's outer magnetosphere is presented. Energetic electrons accelerated on high-latitude auroral field lines at 1 R(J) altitudes are assumed to stream outwards to the distant magnetosphere. The large decrease in the local magnetic field strength results in a highly collimated, field-aligned electron beam due to conservation of the particle's magnetic moment. As the beam travels outward it passes through the plasma sheet boundary layer region located on the edges of the plasma sheet. Because of the large field-aligned anisotropy of the beam, the distribution is unstable to the excitation of the upper hybrid waves which amplify and then undergo mode conversion at the f(p) layer to generate the Jovian continuum radiation. A novel feature of the model is the beam-anisotropic heat flux instability which drives UH waves unstable without the need for any positive slope on the electron distribution function.

Barbosa, D. D.↗

NASA NTRS1994

HST eclipse mapping of dwarf nova OY Carinae in quiescence: An 'Fe II curtain' with Mach approx. = 6 velocity dispersion veils the white dwarf

Hubble Space Telescope (HST) observations of the eclipsing dwarf nova OY Car in its quiescent state are used to isolate the ultraviolet spectrum (1150-2500 A at 9.2 A Full Width at Half Maximum (FWHM) resolution) of the white dwarf, the accretion disk, and the bright spot. The white dwarf spectrum has a Stark-broadened photospheric L(alpha) absorption, but is veiled by a forest of blended Fe II features that we attribute to absorption by intervening disk material. A fit gives T(sub w) approx. = 16.5 x 10(exp 3) K for the white dwarf with a solar-abundance, log g = 8 model atmosphere, and T approx. = 10(exp 4) K, n(sub e) approx. = 10(exp 13)/cu cm, N(sub H) approx. = 10(exp 22) sq cm, and velocity dispersion delta V approx. = 60 km/s for the veil of homogeneous solar-abundance local thermodynamic equilibrium (LTE) gas. The veil parameters probably measure characteristic physical conditions in the quiescent accretion disk or its chromosphere. The large velocity dispersion is essential for a good fit; it lowers (chi square)/778 from 22 to 4. Keplerian shear can produce the velocity dispersion if the veiling gas is located at R approx. = 5 R(sub W) with (delta R)/R approx. = 0.3, but this model leaves an unobscured view to the upper hemisphere of the white dwarf, incompatible with absorptions that are up to 80% deep. The veiling gas may be in the upper atmosphere of the disk near its outer rim, but we then require supersonic (Mach approx. = 6) but sub-Keplerian (delta V/V(sub Kep) approx. = 0.07) velocity disturbances in this region to produce both the observed radial velocity dispersion and vertical motions sufficient to elevate the gas to z/R = cos i = 0.12. Such motions might be driven by the gas stream, since it may take several Kepler periods to reestablish the disk's vertical hydrostatic equilibrium. The temperature and column density of the gas we see as Fe II absorption in the ultraviolet are similar to what is required to produce the strong Balmer jump and line emissions seen in optical spectra of OY Car and similar quiescent dwarf novae. The outer accretion disk is detected at mid-eclipse with a spectrum that rises from 0.05 to 0.3 mJy between 2000 and 2500 A, consistent with combinations of cool blackbodies, blended Fe II emission lines, and Balmer continuum emission. The total disk flux density is 0.5 mJy at 2500 A, and this shallow disk eclipse implies a roughly flat surface brightness distribution. The bright spot, somewhat bluer than the disk, has a flux density rising from 0.05 to 0.15 mJy between 1600 and 2500 A. The C IV emission line has a broad shallow eclipse, but the radial velocity variations observed during the eclipse do not clearly distinguish between a disk or wind origin. The only possible indications of boundary layer emission are fast UV flares that appear to arise from near the central object -- not from the bright spot.

Horne, Keith↗

DOE OSTI2023

Workflows Community Summit 2022: A Roadmap Revolution

Scientific workflows have become integral tools in broad scientific computing use cases. Science discovery is increasingly dependent on workflows to orchestrate large and complex scientific experiments that range from the execution of a cloud-based data preprocessing pipeline to multi-facility instrument-to-edge-to-HPC computational workflows. Given the changing landscape of scientific computing (often referred to as a computing continuum) and the evolving needs of emerging scientific applications, it is paramount that the development of novel scientific workflows and system functionalities seek to increase the efficiency, resilience, and pervasiveness of existing systems and applications. Specifically, the proliferation of machine learning/artificial intelligence (ML/AI) workflows, need for processing large-scale datasets produced by instruments at the edge, intensification of near real-time data processing, support for long-term experiment campaigns, and emergence of quantum computing as an adjunct to HPC, have significantly changed the functional and operational requirements of workflow systems. Workflow systems now need to, for example, support data streams from the edge-to-cloud-to-HPC, enable the management of many small-sized files, allow data reduction while ensuring high accuracy, orchestrate distributed services (workflows, instruments, data movement, provenance, publication, etc.) across computing and user facilities, among others. Further, to accelerate science, it is also necessary that these systems implement specifications/standards and APIs for seamless (horizontal and vertical) integration between systems and applications, as well as enable the publication of workflows and their associated products according to the FAIR principles.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Heat transfer model for moving packed-bed particle-to-sCO 2 heat exchangers integrated with metal foams

Particle-to-supercritical carbon dioxide (sCO 2 ) heat exchangers (HXs) play a vital role in coupling heat transfer fluid (HTF) from high-temperature thermal receivers to power cycle working fluids (WF). Heat transfer enhancement is essential for adopting particle-based moving packed-bed heat exchangers (MPBHXs) in next-generation thermal energy storage (TES) systems, as MPBHXs usually exhibit low particle bed-to-wall heat transfer coefficients. High-porosity metal foams have shown their effectiveness in heat transfer enhancement. Here, this work presents a continuum heat transfer model to demonstrate the heat transfer enhancement in MPBHXs when the particle bed channel is filled with high porosity metal foams compared to open channel MPBHXs. The presence of metal foams increases the effective thermal conductivity in the particle channel and enhances the interstitial heat transfer coefficient between the moving particle bed and the stationary metal foams. The present model considers coupled two-dimensional (2D) heat transfer in the particle channel with metal foams and 1D heat transfer in the sCO 2 channel and the dividing wall. The temperature profiles for the particle bed, metal foam, dividing wall, and sCO 2 stream, as well as the local heat flux profiles between those, are studied in detail for various foam porosities, from which the particle bed-to-wall heat transfer coefficient, overall heat transfer coefficient, and total heat transfer rate for the MPBHX are determined. The effects of major MPBHX design and operating parameters on the particle bed-to-wall heat transfer coefficient and overall heat exchange capacity are thoroughly examined; thus, the MPBHX performance improvement with metal foams is quantified for each case. The present heat transfer model can provide valuable insights into the metal-foam MPBHX design and optimization, scale-up, and operating parameters selection.

42 ENGINEERING↗

DOE OSTI2024

The Effect of Spatially Varying Collision Frequency on the Development of the Rayleigh–Taylor Instability

Abstract The Rayleigh–Taylor (RT) instability is ubiquitously observed, yet has traditionally been studied using ideal fluid models. Collisionality can vary strongly across the fluid interface, and previous work demonstrates the necessity of kinetic models to completely capture dynamics in certain collisional regimes. Where previous kinetic simulations used spatially and temporally constant collision frequency, this work presents five-dimensional (two spatial, three velocity dimensions) continuum-kinetic simulations of the RT instability using a more realistic spatially varying collision frequency. Three cases of collisional variation are explored for two Atwood numbers: low to intermediate, intermediate to high, and low to high. The low-to-intermediate case exhibits no RT instability growth, while the intermediate-to-high case is similar to a fluid-limit kinetic case with interface widening biased toward the lower-collisionality region. A novel contribution of this work is the low-to-high collisionality case that shows significantly altered instability growth through an upward movement of the interface and damped spike growth due to increased free-streaming particle diffusion in the lower region. Contributions to the energy flux from the non-Maxwellian portions of the distribution function are not accessible to fluid models and are greatest in magnitude in the spike and regions of low collisionality. Increasing the Atwood number results in greater RT instability growth and reduced upward interface movement. Deviation of the distribution function from Maxwellian is inversely proportional to collision frequency and concentrated around the fluid interface. The linear phase of RT instability growth is well described by theoretical linear growth rates accounting for viscosity and diffusion.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS2008

Chandra X-ray Spectroscopy of the Focused Wind In the Cygnus X-1 System I. The Non-Dip Spectrum in the Low/Hard State

We present analyses of a 50 ks observation of the supergiant X-ray binary system CygnusX-1/HDE226868 taken with the Chandra High Energy Transmission Grating Spectrometer (HETGS). CygX-1 was in its spectrally hard state and the observation was performed during superior conjunction of the black hole, allowing for the spectroscopic analysis of the accreted stellar wind along the line of sight. A significant part of the observation covers X-ray dips as commonly observed for CygX-1 at this orbital phase, however, here we only analyze the high count rate non-dip spectrum. The full 0.5-10 keV continuum can be described by a single model consisting of a disk, a narrow and a relativistically broadened Fe K line, and a power law component, which is consistent with simultaneous RXTE broad band data. We detect absorption edges from overabundant neutral O, Ne and Fe, and absorption line series from highly ionized ions and infer column densities and Doppler shifts. With emission lines of He-like Mg XI, we detect two plasma components with velocities and densities consistent with the base of the spherical wind and a focused wind. A simple simulation of the photoionization zone suggests that large parts of the spherical wind outside of the focused stream are completely ionized, which is consistent with the low velocities (<200 km/s) observed in the absorption lines, as the position of absorbers in a spherical wind at low projected velocity is well constrained. Our observations provide input for models that couple the wind activity of HDE 226868 to the properties of the accretion flow onto the black hole.

Hanke, Manfred↗

NASA NTRS2002

Chemical Compositions and Abundance Anomalies in Stellar Coronae ADP99

We have been investigating different statistical methods for analysing the metal abundances of sources with low S/N. A Bayesian technique has been developed that determines the most probable line-to-continuum ratio in the source, thereby leading to the metallicity. This method is a promising approach with which to mine the ASCA archive. Some of this work has now been published in conference proceedings. The flavour of the project has changed very slightly in the last year owing to the increasing availability of several good quality Chandra HETG and LETG spectra for stars for which we had reduced and analysed ASCA data. The Chandra grating spectra in principle provide a means of calibrating the results from the low resolution ASCA spectra and we have started some work toward that goal. One paper concerning abundance ratios in active stars is appearing shortly in conference proceedings and is being readied for publication in a main-stream astrophysical journal. This paper demonstrates for the first time that abundance anomalies cannot be categorized simply in terms of First Ionization Potential (FIP) or inverse-FIP based effects. Different Ne enhancements are found in different star types but a link between enhancement factors and stellar properties is not obvious. The publication noted as in preparation in an earlier report, finding strong Ne enhancements in active stars, is now published. These results will again be used to "calibrate" low resolution results for which line ratio techniques cannot be employed.

Drake, Jeremy↗

DOE OSTI2020

Uncoupling Electrokinetic Flow Solutions

The continuum-scale electrokinetic porous-media flow and excess charge redistribution equations are uncoupled using eigenvalue decomposition. The uncoupling results in a pair of independent diffusion equations for “intermediate” potentials subject to modified material properties and boundary conditions. The fluid pressure and electrostatic potential are then found by recombining the solutions to the two intermediate uncoupled problems in a matrix-vector multiplication. Expressions for the material properties or source terms in the intermediate uncoupled problem may require extended precision or careful rewriting to avoid numerical cancellation, but the solutions themselves can typically be computed in double precision. The approach works with analytical or gridded numerical solutions and is illustrated through two examples. The solution for flow to a pumping well is manipulated to predict streaming potential and electroosmosis, and a periodic one-dimensional analytical solution is derived and used to predict electroosmosis and streaming potential in a laboratory flow cell subjected to low frequency alternating current and pressure excitation. The examples illustrate the utility of the eigenvalue decoupling approach, repurposing existing analytical solutions or numerical models and leveraging solutions that are simpler to derive for coupled physics.

58 GEOSCIENCES↗

NASA NTRS1990

Interacting nuclei in distant galaxies

The N-galaxy 3C 390.3 has been monitored spectroscopically since 1974 (Osterbrock, Koski and Phillips 1975; Oke 1988). From various archives and literature, it is found that the Balmer lines change their intensities and profiles in a dramatic manner. The H alpha profile is very broad and peculiar, and the relative intensities of its two humps changes consistently with time, possibly periodically. Before 1980, the blue hump was significantly stronger than the one in the red. From 1980 to 1983 the blue hump became stronger (see Oke 1988). After 1983 the H alpha profile has returned to its early shape and seems to have completed a full circle. Unlike the rapid (on the order of a month or even less) and aperiodic variation in the continuum and integrated line intensities, the change in broad profile seems slow and consistent. Taking the analogy of cataclysmic variables, the double-horn profiles have been observed in cases of interacting stars. For example, the emission lines, both in He II and hydrogen Balmer lines in GD 552 (Stover 1985) show double-horn profiles and periodical changes in their line profiles, including the change in ratios of two humps. It is understood that the D-wave components (Smak 1976) are the signature of an emitting disk and the S-wave component is from the emission at a hot spot which rotates and results in a moving component in the velocity space. The mass flow from the nearby interacting star provides the stream toward the core of a neutron star or white dwarf. Therefore, it is proposed that the variation of broad line profiles observed in 3C 390.3 may be the result of a pair of interacting massive cores. The rotational velocity dominates and produces a variable double-horn profile. However, the line widths observed in broad line radio galaxies are one order larger than that in interacting stars. The Balmer decrements imply a much smaller density (10(exp 10-12) cm(exp-3)) than that in the cataclysmic variables. The much larger velocity and much thinner density make it unlikely that the broad line emission is simply formed in an accretion disk. The authors postulate that a significant rotational motion is involved. If the observed squared profiles are indeed due to the rotational velocity field, one can naturally explain their rare occurrence.

Zheng, Wei↗

NASA NTRS1998

Infrared Signature Masking by Air Plasma Radiation

This report describes progress during the second year of our research program on Infrared Signature Masking by Air Plasmas at Stanford University. This program is intended to investigate the masking of infrared signatures by the air plasma formed behind the bow shock of high velocity missiles. Our previous annual report described spectral measurements and modeling of the radiation emitted between 3.2 and 5.5 microns by an atmospheric pressure air plasma in chemical and thermal equilibrium at a temperature of approximately 3100 K. One of our goals was to examine the spectral emission of secondary species such as water vapor or carbon dioxide. The cold air stream injected in the plasma torch contained approximately 330 parts per million Of CO2, which is the natural CO2 concentration in atmospheric air at room temperature, and a small amount of water vapor with an estimated mole fraction of 3.8 x 10(exp -4). As can be seen from Figure 1, it was found that the measured spectrum exhibited intense spectral features due to the fundamental rovibrational bands of NO at 4.9 - 5.5 microns and the V(3) band of CO2 (antisymmetric stretch) at 4.2-4.8 microns. These observations confirmed the well-known fact that infrared signatures between 4.15 - 5.5 microns can be masked by radiative emission in the interceptor's bow-shock. Figure I also suggested that the range 3.2 - 4.15 microns did not contain any significant emission features (lines or continuum) that could mask IR signatures. However, the signal-to-noise level, close to one in that range, precluded definite conclusions. Thus, in an effort to further investigate the spectral emission in the range of interest to signature masking problem, new measurements were made with a higher signal-to-noise ratio and an extended wavelength range.

Kruger, C. H.↗

DOE OSTI2025

Computationally Guided and Experimentally Validated Design of Custom Chelators for Critical Mineral Recovery

Selective, high throughput separation of target critical metals from complex environments such as fly ash leachates and mining process streams presents a significant challenge for economical production. Custom chelators and sorbents are an attractive technology for selective metal extraction, however it can be difficult to predict their performance, and significant experimental efforts are often required to develop chelating technologies. Here, we present a computational strategy focused on modelling chelator-metal binding interactions and benchmark these results versus experimental data. A computational pipeline combining forcefield, semiempirical, and meta-GGA methods with a thermodynamic framework optimized for error cancellation has been developed to predict binding energies of chelator complexes towards critical mineral recovery applications. This approach, originally validated on [2.2.2] cryptates binding mono- and divalent cations, demonstrated robust predictive capabilities with an R2 of 0.850 against experimental aqueous binding energies. The workflow includes metadynamics for exploring high-dimensional potential energy surfaces and a cluster-continuum model for accurate yet computationally efficient solvation modeling. Error cancellation between solvation energies of free and chelator-coordinated ions enables faster convergence, even with finite cluster sizes. Initial studies on the cryptates revealed consistent metal-ligand coordination patterns, with systematic variations influenced by ion size and charge, highlighting key structural features linked to binding selectivity. Further studies of a proprietary chelator have resulted in identification of previously unreported selectivity towards economically significant metals, which in-house experiments have confirmed, demonstrating the feasibility of this approach. By applying this methodology to new chelators targeting critical minerals such as lithium, cobalt, nickel and other strategic metals, we aim to accelerate the discovery of next-generation chelators for efficient recovery, recycling, and separation processes. This computational framework serves as the backbone of a high-throughput design pipeline tailored for sustainable resource utilization and may be applied to a wide range of systems to meet experimental needs.

computational materials↗