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All sourcesNASA NTRSDOE OSTI
NASA NTRS1993

An experimental study of the sources of fluctuating pressure loads beneath swept shock/boundary-layer interactions

An experimental research program providing basic knowledge and establishing a database on the fluctuating pressure loads produced on aerodynamic surfaces beneath three dimensional shock wave/boundary layer interactions is described. Such loads constitute a fundamental problem of critical concern to future supersonic and hypersonic flight vehicles. A turbulent boundary layer on a flat plate is subjected to interactions with swept planar shock waves generated by sharp fins at angle of attack. Fin angles from 10 to 20 deg at freestream Mach numbers of 3 and 4 produce a variety of interaction strengths from weak to very strong. Miniature Kulite pressure transducers flush-mounted in the flat plate are used to measure interaction-induced wall pressure fluctuations. The distributions of properties of the pressure fluctuations, such as their ring levels, amplitude distributions, and power spectra, are also determined. Measurements were made for the first time in the aft regions of these interactions, revealing fluctuating pressure levels as high as 160 dB. These fluctuations are dominated by low frequency (0-5 kHz) signals. The maximum ring levels in the interactions show an increasing trend with increasing interaction strength. On the other hand, the maximum ring levels in the forward portion of the interactions decrease linearly with increasing interaction sweep back. These ring pressure distributions and spectra are correlated with the features of the interaction flowfield. The unsteadiness of the off-surface flowfield is studied using a new, non-intrusive technique based on the shadow graph method. The results indicate that the entire lambda-shock structure generated by the interaction undergoes relatively low-frequency oscillations. Some regions where particularly strong fluctuations are generated were identified. Fluctuating pressure measurements are also made along the line of symmetry of an axisymmetric jet impinging upon a flat plate at an angle. This flow was chosen as a simple analog to the impinging jet region found in the rear portion of the shock wave/boundary layer interactions under study. It is found that a sharp peak in ring pressure level exists at or near the mean stagnation point. It is suggested that the phenomena responsible for this peak may be active in the swept interactions as well, and may cause the extremely high fluctuating pressures observed in the impinging jet region in the present experimental program.

Settles, G. S.↗
NASA NTRS1994

Experimental studies of transpiration cooling with shock interaction in hypersonic flow, part B

This report describes the result of experimental studies conducted to examine the effects of the impingement of an oblique shock on the flowfield and surface characteristics of a transpiration-cooled wall in turbulent hypersonic flow. The principal objective of this work was to determine whether the interaction between the oblique shock and the low-momentum region of the transpiration-cooled boundary layer created a highly distorted flowfield and resulted in a significant reduction in the cooling effectiveness of the transpiration-cooled surface. As a part of this program, we also sought to determine the effectiveness of transpiration cooling with nitrogen and helium injectants for a wide range of blowing rates under constant-pressure conditions in the absence of shock interaction. This experimental program was conducted in the Calspan 48-Inch Shock Tunnel at nominal Mach numbers of 6 and 8, for a Reynolds number of 7.5 x 10(exp 6). For these test conditions, we obtained fully turbulent boundary layers upstream of the interaction regions over the transpiration-cooled segment of the flat plate. The experimental program was conducted in two phases. In the first phase, we examined the effects of mass-addition level and coolant properties on the cooling effectiveness of transpiration-cooled surfaces in the absence of shock interaction. In the second phase of the program, we examined the effects of oblique shock impingement on the flowfield and surface characteristics of a transpiration-cooled surface. The studies were conducted for a range of shock strengths with nitrogen and helium coolants to examine how the distribution of heat transfer and pressure and the characteristics of the flowfield in the interaction region varied with shock strength and the level of mass addition from the transpiration-cooled section of the model. The effects of the distribution of the blowing rate along the interaction regions were also examined for a range of blowing rates through the transpiration-cooled panels. The regions of shockwave/boundary layer interaction examined in these studies were induced by oblique shocks generated with a sharp, flat plate, inclined to the freestream at angles of 5 degrees, 7.5 degrees, and 10 degrees. It was found that, in the absence of an incident shock, transpiration cooling was a very effective method for reducing both the heat transfer and the skin friction loads on the surface. The helium coolant was found to be significantly more effective than nitrogen, because of its low molecular weight and high specific heat. The studies of shock-wave/transpiration-cooled surface interaction demonstrated that the interaction region between the incident shock and the low-momentum transpiration-cooled boundary layer did not result in a significant increase in the size of attached or separated interaction regions, and did not result in significant flowfield distortions above the interaction region. The increase in heating downstream of the shock-impingement point could easily be reduced to the values without shock impingement by a relatively small increase in the transpiration cooling in this region. Surprisingly, this increase in cooling rate did not result in a significant increase in size of the region ahead of the incident shock or create a significantly enlarged interaction region with a resultant increase in the distortion level in the inviscid flow. Thus, transpiration cooling appears to be a very effective technique to cool the internal surfaces of scramjet engines, where shocks in the engine would induce large local increases in wall heating and create viscous/inviscid interactions that could significantly disturb the smooth flow through the combustor. However, if hydrogen is used as the coolant, burning upstream of shock impingement might result in localized hot spots. Clearly, further research is needed in this area.

Holden, Michael S.↗
DOE OSTI2025

Chemical Interaction of Palladium in Uranium Oxycarbide Nuclear Fuel Kernel

Chemical Interaction of Palladium in Uranium Oxycarbide Nuclear Fuel Kernel Jana Howard1,3, Guang Yang3, Haiyan Zhao1*, Patrick Warren4, Tiankai Yao3, Steven Cavazos4 Elizabeth Sooby Wood4*, Ching-heng Shiau2 1 University of Idaho, Environmental Science, Idaho Falls, Idaho, USA 2 Boise State University, Microscopy and Characterization Suite, Idaho Falls, Idaho, USA 3 Idaho National Laboratory, Idaho Falls, Idaho, USA 4 University of Texas San Antonio, Department of Physics and Astronomy, San Antonio, Texas, USA *Corresponding author: haiyanz@uidaho.edu; elizabeth.soobywood@utsa.edu Tri-structural Isotropic (TRISO) particle fuel is the preferred choice for the newest and next-generation high-temperature nuclear reactors due to its robust construction [1]. The fuel design effectively contains fission products inside the particle at extremely high temperatures [2]. However, the effect of transition metal fission products on fuel performance and structural integrity remains largely unknown, creating uncertainties in predicting fuel performance and potential failure mechanisms [2]. For example, palladium (Pd) has a strong tendency to form intermetallic phases with uranium (U). These new phases tend to be hard and brittle which could lead to fracture of fuel kernel during irradiation [3,4]. Pd is not normally produced in high concentrations in normal fission reactions however, driving the production of Pd into the locality of a Uranium Oxycarbide (UCO) nuclear fuel provides an opportunity to closely observe the diffusion and chemical interactions. This study focuses on detailed transmission electron microscopy characterization of the intermetallic phases formed by the interaction between a UCO kernel and a Pd bar after annealing at 1100 °C for 100 hours. Figure 1 provides an overview of the UCO kernel in contact with the Pd bar. The UCO-Pd sample surface was examined using a Focused Ion Beam (FIB) Quanta 3D FEG FEI in VCD detector mode at 10kV, 83pA to reveal surface features. Several key surface features in the interaction region were observed including: (1) a small area with dendritic microstructure, (2) color contrast near the UCO kernel and Pd boundary, and (3) darker and lighter regions throughout the sample surface. To analyze diffusion behavior, FIB was used to prepare lamellae from five different areas of the UCO-Pd sample, as well as one for the as-received sample. These lamellae were examined using a Scanning Transmission Electron Microscope ThermoFisher Spectra 300 (STEM-Spectra). Energy Dispersive Spectroscopy results confirmed the diffusion between the UCO fuel and Pd bar. Figure 2 shows the identified phases of UC, UO2, and Pd dispersed throughout the interaction region. It was also found that the Pd concentration decreases as the radial distance from the UCO-Pd interface increases. The Pd concentration was 36.93% atomic fraction 11µm from the interaction region then decreased to 7.51% atomic fraction at 257 µm away from the interaction region. Figure 3 shows how concentrations of U and Pd vary across the interaction zone, highlighting the extent of diffusion. This study confirms that Pd interacts with surrounding material to form U-Pd phase and diffusion zones. These diffusion zones vary in composition depending on its radial distance from the point of contact with the Pd bar. These findings contribute to a deeper understanding of the fission product behavior in high temperature nuclear fuels, aiding in the prediction and mitigation of potential fuel degradation mechanisms. A B C Fig. 1. SEM micrographs of UCO fuel kernel in contact with solid Pd bar and the lift out locations. Figure 1A shows UCO fuel kernel in contact with solid Pd bar. Figure 1B shows a higher magnification image of the UCO fuel-Pd interaction zone. Figure 1C shows lift out sites for the lamellae. A B C Fig 2. EDS maps reveal the distribution of U, O, and Pd in location 3. Figure 2A shows the distribution of uranium. Figure 2B shows the distribution of oxygen. Figure 2C shows the distribution of palladium. A B C Fig 3. Palladium and uranium concentration across interaction zone in location 2. Figure 3A shows EDS map of lift out number 2. Figure 3B shows a zoomed in EDS map taken from the interaction zone. Figure 3C shows a line graph of uranium and palladium concentrations across the interaction zone. References: 1. B.E. Wells, N.R. Phillips, K.J. Geelhood. Pacific West Laboratory. (2021). TRISO Fuel: Properties and Failure Modes. https://www.nrc.gov/docs/ML2117/ML21175A152.pdf (Accessed January 16, 2025). 2. American Nuclear Society. TRISO Fuel Development Progresses in INL, ORNL. https://www.gen-4.org/gif/upload/docs/application/pdf/2014-03/nov13nn_fuel_reprint.pdf (Accessed January 16, 2025) 3. Clark R.A., M.A. Con

36 - MATERIALS SCIENCE↗
DOE OSTI2025

Chemical Interaction of Palladium in Uranium Oxycarbide Nuclear Fuel Kernel

Chemical Interaction of Palladium in Uranium Oxycarbide Nuclear Fuel Kernel Jana Howard1,3, Guang Yang3, Haiyan Zhao1*, Patrick Warren4, Tiankai Yao3, Steven Cavazos4 Elizabeth Sooby Wood4*, Ching-heng Shiau2 1 University of Idaho, Environmental Science, Idaho Falls, Idaho, USA 2 Boise State University, Microscopy and Characterization Suite, Idaho Falls, Idaho, USA 3 Idaho National Laboratory, Idaho Falls, Idaho, USA 4 University of Texas San Antonio, Department of Physics and Astronomy, San Antonio, Texas, USA *Corresponding author: haiyanz@uidaho.edu; elizabeth.soobywood@utsa.edu Tri-structural Isotropic (TRISO) particle fuel is the preferred choice for the newest and next-generation high-temperature nuclear reactors due to its robust construction [1]. The fuel design effectively contains fission products inside the particle at extremely high temperatures [2]. However, the effect of transition metal fission products on fuel performance and structural integrity remains largely unknown, creating uncertainties in predicting fuel performance and potential failure mechanisms [2]. For example, palladium (Pd) has a strong tendency to form intermetallic phases with uranium (U). These new phases tend to be hard and brittle which could lead to fracture of fuel kernel during irradiation [3,4]. Pd is not normally produced in high concentrations in normal fission reactions however, driving the production of Pd into the locality of a Uranium Oxycarbide (UCO) nuclear fuel provides an opportunity to closely observe the diffusion and chemical interactions. This study focuses on detailed transmission electron microscopy characterization of the intermetallic phases formed by the interaction between a UCO kernel and a Pd bar after annealing at 1100 °C for 100 hours. Figure 1 provides an overview of the UCO kernel in contact with the Pd bar. The UCO-Pd sample surface was examined using a Focused Ion Beam (FIB) Quanta 3D FEG FEI in VCD detector mode at 10kV, 83pA to reveal surface features. Several key surface features in the interaction region were observed including: (1) a small area with dendritic microstructure, (2) color contrast near the UCO kernel and Pd boundary, and (3) darker and lighter regions throughout the sample surface. To analyze diffusion behavior, FIB was used to prepare lamellae from five different areas of the UCO-Pd sample, as well as one for the as-received sample. These lamellae were examined using a Scanning Transmission Electron Microscope ThermoFisher Spectra 300 (STEM-Spectra). Energy Dispersive Spectroscopy results confirmed the diffusion between the UCO fuel and Pd bar. Figure 2 shows the identified phases of UC, UO2, and Pd dispersed throughout the interaction region. It was also found that the Pd concentration decreases as the radial distance from the UCO-Pd interface increases. The Pd concentration was 36.93% atomic fraction 11µm from the interaction region then decreased to 7.51% atomic fraction at 257 µm away from the interaction region. Figure 3 shows how concentrations of U and Pd vary across the interaction zone, highlighting the extent of diffusion. This study confirms that Pd interacts with surrounding material to form U-Pd phase and diffusion zones. These diffusion zones vary in composition depending on its radial distance from the point of contact with the Pd bar. These findings contribute to a deeper understanding of the fission product behavior in high temperature nuclear fuels, aiding in the prediction and mitigation of potential fuel degradation mechanisms. A B C Fig. 1. SEM micrographs of UCO fuel kernel in contact with solid Pd bar and the lift out locations. Figure 1A shows UCO fuel kernel in contact with solid Pd bar. Figure 1B shows a higher magnification image of the UCO fuel-Pd interaction zone. Figure 1C shows lift out sites for the lamellae. A B C Fig 2. EDS maps reveal the distribution of U, O, and Pd in location 3. Figure 2A shows the distribution of uranium. Figure 2B shows the distribution of oxygen. Figure 2C shows the distribution of palladium. A B C Fig 3. Palladium and uranium concentration across interaction zone in location 2. Figure 3A shows EDS map of lift out number 2. Figure 3B shows a zoomed in EDS map taken from the interaction zone. Figure 3C shows a line graph of uranium and palladium concentrations across the interaction zone. References: 1. B.E. Wells, N.R. Phillips, K.J. Geelhood. Pacific West Laboratory. (2021). TRISO Fuel: Properties and Failure Modes. https://www.nrc.gov/docs/ML2117/ML21175A152.pdf (Accessed January 16, 2025). 2. American Nuclear Society. TRISO Fuel Development Progresses in INL, ORNL. https://www.gen-4.org/gif/upload/docs/application/pdf/2014-03/nov13nn_fuel_reprint.pdf (Accessed January 16, 2025) 3. Clark R.A., M.A. Con

36 - MATERIALS SCIENCE↗
NASA NTRSDate not supplied

New Approach for the Assessment of Interactions of a Strain-Gage Balance

A new approach was developed to assess interactions of a strain-gage balance. The approach compares interactions observed during a calibration of the balance with interactions observed during the application of check loads. The approach assumes that alignment errors of the calibration loads are negligible. In that case, interactions observed during the calibration can be used as a reference for the assessment of interactions of check loads. The new approach first fits interactions of a single-component load of the calibration data using simple regression models. Then, interactions of the check loads are predicted by using the check load values as inputs for the regression models of the interactions. In the next step, absolute values of differences between predicted and observed interactions of the check loads are computed. Afterwards, the largest differences are compared with empirical thresholds to assess how well the interactions of the check load data agree with the interactions of the calibration data. Recently obtained data sets of a six-component force balance are used to illustrate the application of the new approach. It is also demonstrated how knowledge of balance design characteristics can benefit the assessment of interactions.

wind tunnel test↗
NASA NTRS1999

Analysis of Unsteady Flow Phenomena: Shock - Vortex and Shock - Boundary Layer Interactions

The interaction of shock waves with vortices has received much attention in the past, mainly because shock-vortex interaction closely models the interaction of a shock wave with the coherent structures of a turbulent flow-field, and is a key feature in the broad-band shock noise for supersonic jets in off-project conditions. Chu and Kovasznay have shown that a weak disturbance in a viscous heat conducting fluid can be decomposed as the sum of three basic modes, namely acoustic, vortical and entropy mode; the interaction of any of these modes with a shock wave gives rise to all three disturbance modes downstream of the shock. The vortical mode is important since it constitutes the basis of the coherent structures that have been observed to dominate turbulence for low- to moderate-flow speed. Hollingsworth et al. have experimentally investigated the interaction of a cylindrical shock-induced starting vortex with a plane normal shock, and have shown that the interaction generates a cylindrical acoustic pulse that exhibits a quadrupolar structure consisting of four alternate compression and expansion regions centered around the transmitted vortex. The investigations of Hollingsworth and Richards have been extended by Dosanjh and Weeks that have analyzed the interaction of a columnar spiral vortex with a normal shock wave, thus obtaining quantitative measurements and confirming the generation of a progressive cylindrical wavefront of alternate compression-expansion nature. Naumann and Hermanns' have experimentally addressed the non-linear aspects of shock-vortex interaction, and have shown that the interaction causes both a diffraction and a reflection of the shock with a pattern consisting of either a regular-or a Mach-reflection depending on the shock and the vortex strengths. An attempt to theoretically explain the production of sound from the shock-vortex interaction was carried out by Ribner. Pao and Salas have numerically studied two-dimensional shock-vortex interactions.

Grasso, Francesco↗
DOE OSTI2025

A first principles study on the adsorbate-adsorbate interactions on the CdTe(111) surface with Cd, Te, Zn, and Se adatoms

The study of adsorbate-adsorbate interactions is essential to understanding early crystal growth dynamics. Here, we employ planewave density functional theory to study the binary adatom pair interactions between Cd-Cd, Te-Te, Zn-Zn, Se-Se, Cd-Te, Cd-Se, Cd-Zn, Te-Se, Te-Zn, and Se-Zn adatom pairs on two CdTe(111) surfaces. An analysis of the interaction energies between binary adatom pairs suggests repulsive interactions are common regardless of the relative distance between adatoms. For the CdTe(111)A surface, attractive interactions occur between neighboring chalcogen (i.e., Te and Se) and Group 12 (i.e., Cd and Zn) adatom pairs. For the CdTe(111)B surface, attractive interactions occur between neighboring Group 12 adatoms forming a surface dimer configuration. Furthermore, the formation energy of an adatom pair is decomposed in terms of the electronic, elastic, and adatom binding contributions. For smaller interatomic distances between the adatoms, the formation energy is primarily a function of the electronic interactions, with null contributions from the elastic and adatom binding interactions for Group 12-containing pairs. Because of the less favorable electronic interactions for larger interatomic distances between the adatoms, the formation energies are typically more positive. Lastly, neighboring adatoms significantly increase the barriers of migration on the CdTe(111)A surface relative to unary adatoms for the top-to-fcc and fcc-to-fcc sites, while the migration barriers on the CdTe(111)B surface only increases for the fcc-to-fcc migration of chalcogen species. From this analysis, we illustrate the role of adatom interactions during the early stages of the surface nucleation processes on CdTe(111) thin films.

CdTe↗
NASA NTRS1990

The calculation of rotor/fuselage interaction for two-dimensional bodies

Unsteady rotor wake interactions with the empennage, tail boom, and other aerodynamic surfaces have a significant influence on the aerodynamic performance of the helicopter, ride quality, and vibration. A Computational Fluid Dynamic (CFD) method for computing the aerodynamic interaction between an interacting vortex wake and the viscous flow about arbitrary 2-D bodies was developed to address this helicopter problem. The vorticity and flow field velocities are calculated on a body-fitted computational mesh using an uncoupled iterative solution. The interacting vortex wake is represented by an array of discrete vortices which, in turn, are represented by a finite core model. The evolution of the interacting vortex wake is calculated by Lagrangian techniques. The flow around circular and elliptic cylinders in the absence of an interacting vortex wake was calculated. These results compare very well with other numerical results and with results obtained from experiment and thereby demonstrate the accuracy of the viscous solution. The interaction of a simulated rotor wake with the flow about 2-D bodies, representing cross sections of fuselage components, was calculated to address the vortex interaction problem. The vortex interaction was calculated for the flow about a circular and an elliptic cylinder at 45 and 90 degrees incidence. The results demonstrate the significant variation in lift and drag on the 2-D bodies during the vortex interaction.

Stremel, Paul M.↗
NASA NTRS1992

Experimental studies of hypersonic shock-wave boundary-layer interactions

Two classes of shock-wave boundary-layer interactions were studied experimentally in a shock tunnel in which a low Reynolds number, turbulent flow at Mach 8 was developed on a cold, flat test surface. The two classes of interactions were: (1) a swept interaction generated by a wedge ('fin') mounted perpendicularly on the flat plate; and (2) a two-dimensional, unseparated interaction induced by a shock impinging near an expansion corner. The swept interaction, with wedge angles of 5-20 degrees, was separated and there was also indication that the strongest interactions prossessed secondary separation zones. The interaction spread out extensively from the inviscid shock location although no indication of quasi-conical symmetry was evident. The surface pressure from the upstream influence to the inviscid shock was relatively low compared to the inviscid downstream value but it rose rapidly past the inviscid shock location. However, the surface pressure did not reach the downstream inviscid value and reasons were proposed for this anomalous behavior compared to strongly separated, supersonic interactions. The second class of interactions involved weak shocks impinging near small expansion corners. As a prelude to studying this interaction, a hypersonic similarity parameter was identified for the pure, expansion corner flow. The expansion corner severely damped out surface pressure fluctuations. When a shock impinged upstream of the corner, no significant changes to the surface pressure were found as compared to the case when the shock impinged on a flat plate. But, when the shock impinged downstream of the corner, a close coupling existed between the two wave systems, unlike the supersonic case. This close coupling modified the upstream influence. Regardless of whether the shock impinged ahead or behind the corner, the downstream region was affected by the close coupling between the shock and the expansion. Not only was the mean pressure distribution modified but the unsteadiness in the surface pressure was reduced compared to the flat-plate case.

Lu, Frank K.↗
NASA NTRS1994

Interacting galaxies resolved by IRAS

We discuss procedures, limitations and results of high resolution processing of interacting galaxies observed by the Infrared Astronomical Satellite (IRAS). Among 56 potentially resolvable interacting groups selected from the IRAS Bright Galaxy Sample, 22 systems have been resolved yielding fluxes for a total of 51 galaxies. In about 2/3 of the resolved pairs, both galaxies were detected in the far-infrared. A set of isolated non-interacting galaxies was chosen from the Bright Galaxy Sample for comparison with the interacting galaxies. For the current sample, which naturally excludes close pairs and ultraluminous merging systems, the primary conclusions are: (1) It is not possible to distinguish individual interacting galaxies from isolated galaxies of similar luminosity on the basis of infrared properties alone. (2) No direct correlation was found between measures of interaction strength and indicators of enhanced star formation within the resolved systems. (3) Comparison of the interacting and isolated samples indicates statistically significant differences between their distributions of far-infrared color ratios, luminosities, and surface brightnesses. Even during the early stages of interaction spanned by these systems, in a statistical sense, tidal perturbations substantially boost far-infrared indicators of star formation compared to non-interacting systems. We also briefly discuss future prospects for pushing the IRAS data to its limits for additional interacting systems.

Mazzarella, Joseph M.↗
NASA NTRS1958

The Interaction of a Reflected Shock Wave with the Boundary Layer in a Shock Tube

Ideally, the reflection of a shock from the closed end of a shock tube provides, for laboratory study, a quantity of stationary gas at extremely high temperature. Because of the action of viscosity, however, the flow in the real case is not one-dimensional, and a boundary layer grows in the fluid following the initial shock wave. In this paper simplifying assumptions are made to allow an analysis of the interaction of the shock reflected from the closed end with the boundary layer of the initial shock afterflow. The analysis predicts that interactions of several different types will exist in different ranges of initial shock Mach number. It is shown that the cooling effect of the wall on the afterflow boundary layer accounts for the change in interaction type. An experiment is carried out which verifies the existence of the several interaction regions and shows that they are satisfactorily predicted by the theory. Along with these results, sufficient information is obtained from the experiments to make possible a model for the interaction in the most complicated case. This model is further verified by measurements made during the experiment. The case of interaction with a turbulent boundary layer is also considered. Identifying the type of interaction with the state of turbulence of the interacting boundary layer allows for an estimate of the state of turbulence of the boundary layer based on an experimental investigation of the type of interaction. A method is proposed whereby the effect of the boundary-layer interaction on the strength of the reflected shock may be calculated. The calculation indicates that the reflected shock is rapidly attenuated for a short distance after reflection, and this result compares favorably with available experimental results.

Mark, Herman↗
DOE OSTI2024

Role of Intermolecular Interactions in Deep Eutectic Solvents for CO 2 Capture: Vibrational Spectroscopy and Quantum Chemical Studies

Recent research and reviews on CO 2 capture methods, along with advancements in industry, have highlighted high costs and energy-intensive nature as the primary limitations of conventional direct air capture and storage (DACS) methods. In response to these challenges, deep eutectic solvents (DESs) have emerged as promising absorbents due to their scalability, selectivity, and lower environmental impact compared to other absorbents. However, the molecular origins of their enhanced thermal stability and selectivity for DAC applications have not been explored before. Therefore, the current study focuses on a comprehensive investigation into the molecular interactions within an alkaline DES composed of potassium hydroxide (KOH) and ethylene glycol (EG). Combining Fourier transform infrared (FT-IR) and quantum chemical calculations, the study reports structural changes and intermolecular interactions induced in EG upon addition of KOH and its implications on CO 2 capture. Experimental and computational spectroscopic studies confirm the presence of noncovalent interactions (hydrogen bonds) within both EG and the KOH-EG system and point to the aggregation of ions at higher KOH concentrations. Additionally, molecular electrostatic potential (MESP) surface analysis, natural bond orbital (NBO) analysis, quantum theory of atoms-in-molecules (QTAIM) analysis, and reduced density gradient-noncovalent interaction (RDG-NCI) plot analysis elucidate changes in polarizability, charge distribution, hydrogen bond types, noncovalent interactions, and interaction strengths, respectively. Evaluation of explicit and hybrid models assesses their effectiveness in representing intermolecular interactions. This research enhances our understanding of molecular interactions in the KOH-EG system, which are essential for both the absorption and desorption of CO 2 . The study also aids in predicting and selecting DES components, optimizing their ratios with salts, and fine-tuning the properties of similar solvents and salts for enhanced CO 2 capture efficiency.

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

QM Investigation of Rare Earth Ion Interactions with First Hydration Shell Waters and Protein-Based Coordination Models

Here, conventional methods for extracting rare earth metals (REMs) from mined mineral ores are inefficient, expensive, and environmentally damaging. Recent discovery of lanmodulin (LanM), a protein that coordinates REMs with high-affinity and selectivity over competing ions, provides inspiration for new REM refinement methods. Here, we used quantum mechanical (QM) methods to investigate trivalent lanthanide cation (Ln 3+ ) interactions with coordination systems representing bulk solvent water and protein binding sites. Energy decomposition analysis (EDA) showed differences in the energetic components of Ln 3+ interaction with representatives of solvent (water, H 2 O) and protein binding sites (acetate, CH 3 COO – ), highlighting the importance of accurate description of electrostatics and polarization in computational modeling of REM interactions with biological and bioinspired molecules. Relative binding free energies were obtained for Ln 3+ with coordination complexes originating from binding sites in PDB structures of a lanthanum binding peptide (PDB entry 7CCO) and LanM, with explicit consideration of the first hydration shell waters, according to quasi-chemical theory (QCT). Beyond the first shell, the bulk solvent environment was represented with an implicit continuum model. Ln 3+ interactions with (H 2 O) 9 and both binding site models became more favorable, moving down the periodic series. This trend was more pronounced with the protein binding site models than with water, resulting in affinity increasing with periodic number, except for the last REM, Lu 3+ , which bound less favorably than the preceding element, Yb 3+ . Using the truncated 7CCO binding site model, the magnitude and trend of the experimental Ln 3+ relative binding free energies for the whole 7CCO peptide were reproduced. Conversely, the previously reported experimental data for LanM show a preference for the earlier lanthanides; this is likely due to longer-range interactions and cooperative effects, which are not represented by the reduced models. Using the truncated 7CCO binding site model, the magnitude and trend of the experimental Ln 3+ relative binding free energies for the whole 7CCO peptide were reproduced. In contrast to the previously reported experimental data for LanM, the peptide preferentially binds the earlier lanthanides. This difference likely arises due to longer-range interactions and cooperative effects not represented by the peptide. Further investigation of Ln 3+ interactions with whole proteins using polarizable molecular mechanics models with explicit solvent is warranted to understand the influence of longer-ranged interactions, cooperativity, and bulk solvent. Nevertheless, the present work provides new insights into Ln 3+ interactions with biomolecules and presents an effective computational platform for designing specific single-site REM binding peptides more efficiently.

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

Interactions of Polar and Nonpolar Groups of Alcohols in Zeolite Pores

Understanding the quantitative interactions among zeolite pore walls, Bro̷nsted acid sites, and molecules with both polar and nonpolar regions is essential for scoping out the potential of zeolites as sorbents and catalysts. Purely siliceous zeolites (MFI and Beta in the present study) are hydrophobic, whereas those containing aluminum are considered hydrophilic, preferentially adsorbing organic molecules even in aqueous environments. To characterize these interactions, we use primary alcohols of increasing molecular weight, quantifying their specific interactions in the confined pore space of the alkyl (CH x ) and OH groups. Three types of interactions were identified: (i) alkyl CH x groups interacting with the zeolite pore walls (approximately 10 kJ mol −1 per carbon), (ii) alcohol OH groups interacting with the pore walls (30−35 kJ mol −1 ), and (iii) alcohol OH groups interacting with Bro̷nsted acid sites (37 kJ mol −1 ). All three interactions were well mirrored by computational simulations. The contribution of the alkyl CH x groups was inferred from the incremental increase in sorption enthalpy with increasing molecular weight; the interaction strength of the OH groups was determined by extrapolating the global adsorption enthalpy of the alcohols to a hypothetical OH group without an alkyl group. This value was identical to the adsorption enthalpy of water. The experiments demonstrated that only water has an adsorption enthalpy on zeolite pore walls lower than its condensation enthalpy (30−35 kJ mol −1 vs 45 kJ mol −1 ), limiting the concentration of water that can be adsorbed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1989

Near-planar TS waves and longitudinal vortices in channel flow: Nonlinear interaction and focusing

The nonlinear interaction between planar or near-planar Tollmien-Schlichting waves and longitudinal vortices, induced or input, is considered theoretically for channel flows at high Reynolds numbers. Several kinds of nonlinear interaction, dependent on the input amplitudes and wavenumbers or on previously occurring interactions, are found and inter-related. The first, Type 1, is studied the most here and it usually produces spanwise focusing of both the wave and the vortex motion, within a finite scaled time, along with enhancement of both their amplitudes. This then points to the nonlinear interaction Type 2 where new interactive effects come into force to drive the wave and the vortex nonlinearly. Types 3, 4 correspond to still higher amplitudes, with 3 being related to 2, while 4 is connected with a larger-scale interaction 5 studied in an allied paper. Both 3, 4 are subsets of the full three-dimensional triple-deck-lie interaction, 6. The strongest nonlinear interactions are those of 4, 5, 6 since they alter the mean-flow profile substantially, i.e., by an 0(1) relative amount. All the types of nonlinear interaction however can result in the formation of focussed responses in the sense of spanwise concentrations and/or amplifications of vorticity and wave amplitude.

Hall, P.↗
NASA NTRS1990

Hidden interaction in SBO galaxies

Galaxies, like plants, show a large variety of grafts: an individual of some type connects physically with a neighborhood of same or different type. The effects of these interactions between galaxies have a broad range of morphologies depending, among other quantities, on the distance of the closest approach between systems and the relative size of the two galaxies. A sketch of the possible situations is shown in tabular form. This botanical classification is just indicative, because the effects of interactions can be notable also at relatively large separations, when additional conditions are met, as for example low density of the interacting systems or the presence of intra-cluster gas. In spite of the large variety of encounters and effects, in the literature the same terms are often used to refer to different types of interactions. Analysis indicates that only few of the situations show evident signs of interaction. They appear to be most relevant when the size of the two galaxies is comparable. Bridges and tails, like the well known case of NGC 4038/39, the Antennae, are only observed for a very low percentage of all galaxies (approx. 0.38 percent, Arp and Madore 1977). In most cases of gravitational bond between two galaxies, the effects of interactions are not relevant or evident. For instance, the detection of stellar shells (Malin and Carter 1983), which have been attributed to the accretion of gas stripped from another galaxy or to the capture and disruption of a small stellar system (Quinn 1984), requires particular observing and reduction techniques. Besides these difficulties of detection, time plays an important role in erasing, within a massive galaxy, the effects of interactions with smaller objects. This can happen on a timescale shorter than the Hubble time, so the number of systems now showing signs of interaction suggests lower limits to the true frequency of interactions in the life-time of a stellar system.

Galletta, G.↗
NASA NTRS1990

Near-planar TS waves and longitudinal vortices in channel flow - Nonlinear interaction and focussing

The nonlinear interaction between planar or near-planar Tollmien-Schlichting waves and longitudinal vortices, induced or input, is considered theoretically for channel flows at high Reynolds numbers. Several kinds of nonlinear interaction, dependent on the input amplitudes and wavenumbers or on previously occurring interactions, are found and inter-related. The first, Type 1, is studied the most here and it usually produces spanwise focusing of both the wave and the vortex motion, within a finite scaled time, along with enhancement of both their amplitudes. This then points to the nonlinear interaction Type 2 where new interactive effects come into force to drive the wave and the vortex nonlinearly. Types 3, 4 correspond to still higher amplitudes, with 3 being related to 2, while 4 is connected with a larger-scale interaction 5 studied in an allied paper. Both 3, 4 are subsets of the full three-dimensional triple-deck-lie interaction, 6. The strongest nonlinear interactions are those of 4, 5, 6 since they alter the mean-flow profile substantially, i.e., by an O(1) relative amount. All the types of nonlinear interaction, however, can result in the formation of focused responses in the sense of spanwise concentrations and/or amplifications of vorticity and wave amplitude.

Hall, Philip↗
NASA NTRS1993

Deep H alpha images of interacting galaxies

Gravitational interactions between galaxies are believed to increase star formation activity dramatically, and most of the brightest starburst galaxies show clear signs of recent interactions. However, it is still not known how interaction triggers star formation, nor are there models to relate the type or strength of interaction to the location or amount of star formation. We report on a series of deep H alpha images of interacting and post-interaction galaxies which we took with the purpose of finding the young stars and ionized gas in these objects. We were motivated in part by the hope that by studying the very recently formed stars we could see how the interaction process had affected the star formation. We observed the galaxies through 50 A-wide filters, one on the redshifted H alpha line and one off, and a standard R filter. Depending on the galaxy and conditions, images in the B, V, and I filters were also obtained. The images were recorded with a 4x7 ft. or 17 ft. diameter CCD at the 1-meter telescope of the Wise Observatory in Mitzpe Ramon. The H alpha and continuum images are used, together with observations at other wavelengths, to put together as complete a picture as possible of star formation and interactions in each galaxy. The complete observation set is not yet available for all the galaxies but certain results are already clear. There do not seem to be any correlations between H 1 and H alpha structures. In some H 1 plume galaxies H alpha extensions were seen on the other side of the galaxy from the H 1; in others extensive H alpha filaments have been found but not H 1. The preliminary results agree with the simplest model that interaction-induced star formation will be concentrated in the system center, since that is where the mass ends up.

Beck, S. C.↗