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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
NASA NTRS1992

A numerical model for coupling between atomization and spray dynamics in liquid rocket thrust chambers

This paper describes a novel method of coupling the atomization and spray combustion processes encountered in coaxial injection elements of liquid rocket engine thrust chambers. This method is based on the Jet-Embedding technique in which the liquid jet core equations and the gas phase equations are solved separately. The liquid and gas phase solutions, however, are coupled through the boundary conditions at the interface between the phases. The computational grid for the gas phase calculations are adapted to the shape of the liquid jet core. The axial variation of droplet sizes are calculated using a stability analysis appropriate for the atomization regime of liquid jet breakup. The predictions of this method have been validated with experimental data on low speed water jets. Using this method, calculations are performed for the SSME fuel preburner single injector flow field. The results obtained are in good agreement with the predictions of the volume-of-fluid method.

Giridharan, M. G.↗
DOE OSTI2026

Atomically Resolved Acoustic Dynamics Coupled with Magnetic Order in a Van der Waals Antiferromagnet

Magnetoelastic coupling in van der Waals (vdW) magnetic materials enables a unique interplay between the spin and lattice degrees of freedom. Characterizing the elastic responses with atomic and femtosecond resolution across the magnetic transition is essential for guiding the design of magnetically tunable actuators and strain-mediated spintronic devices. Here, ultrafast X-ray diffraction employed at a free-electron laser reveals that the atomic displacements, wave vectors, and dispersion relations of acoustic phonon modes in a vdW antiferromagnet FePS3 are coupled with the magnetic order, by tracking both in-plane and out-of-plane Bragg peaks upon optical excitation across the Néel temperature (TN). One transverse mode shows that a quasi-out-of-plane atomic displacement undergoes a significant directional change across TN. Its quasi-in-plane wave vector is derived by comparing the measured sound velocity and the first-principles calculations. The other transverse mode is an interlayer shear acoustic mode whose amplitude is strongly enhanced in the antiferromagnetic phase, exhibiting eight times stronger amplitude than the longitudinal acoustic mode below TN. The atomically resolved characterization of acoustic phonon dynamics that couple with magnetic ordering opens opportunities for harnessing unique magnetoelastic coupling in vdW magnets on ultrafast timescales.

coherent acoustic phonons↗
DOE OSTI2020

Chapter 21. Atomic-Level Dislocation Dynamics in Irradiated Metals

Primary damage and microstructure evolution in structural nuclear materials operating under conditions of a high flux of energetic atomic particles and high temperature and stress lead to the formation of a high concentration, non-homogeneous distribution of defect clusters in the form of dislocation loops, voids, gas-filled bubbles and radiation-induced precipitates of nanometer scale. They cause changes in many material properties. Being obstacles to dislocation glide, they strongly affect the mechanical properties, with an increase in yield and flow stresses and a reduction in ductility. Atomic-scale computer simulations can provide details of how these effects are influenced by the obstacle structure, applied stress, strain rate and temperature. Processes such as obstacle cutting, transformation, absorption and drag are observed. Some recent results for body-centered and face-centered cubic metals are described in this review and, where appropriate, comparisons are drawn with predictions based on the elasticity theory of crystal defects. Perspectives on how to use this information at higher scales and in particular in mesoscale, dislocation dynamics simulations are also discussed.

Osetskiy, Yury N.↗
DOE OSTI2023

Understanding the dynamic evolution of atomically dispersed Cu catalyst for CO 2 electrochemical conversion using integrated XANES analysis and mechanistic studies

Direct electrochemical conversion of CO 2 to ethanol (CH 3 CH 2 OH) offers a promising strategy to lower CO 2 emission while storing energy from renewable electricity. Our recent study reported a carbon-supported atomically dispersed Cu catalyst that achieved the highest reported selectivity for CH 3 CH 2 OH formation (91%) at a relatively low potential (-0.6 V), however, the active site structure that is responsible for such high activity and selectivity has yet to be understood. Here, in this paper, we demonstrate a computational investigation combining X-ray absorption near edge structure (XANES) simulations and a mechanistic study via density functional theory (DFT) to understand the catalyst structures of this Cu catalyst during electrocatalysis and the corresponding reaction mechanisms of the key products. An integrated computational and experimental XANES analysis depicted the dynamic evolution of the catalytic site during electrocatalysis. The as-prepared, atomically dispersed Cu catalyst aggregates and forms metallic clusters/nanoparticles under electrochemical condition, which then break down to smaller oxidized clusters after electrocatalysis. The formed Cu clusters/nanoparticles showed distinct catalytic activity and selectivity as a function of particle size based on the mechanistic investigation using DFT, which is consistent with experimental observations for catalyst samples with different Cu loadings. This comprehensive study which combines experimental and computational XANES investigation, mechanistic study via DFT calculations, and experimental performance of the catalysts, provides unprecedented dynamic and mechanistic insights into the supported atomically dispersed metal catalysts for CO 2 reduction. Such strategy and details gained can further guide discovery of novel catalyst materials for CO 2 electrochemical reduction.

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

Dynamical correlation between ions in liquid seen in real space and time

Controlling ionic transport in liquids is anticipated to provide new scientific and technological opportunities, but it requires accurate knowledge of atomic-scale dynamics of ions beyond the hydrodynamic description. Atomic dynamics in liquids is characterized by strong and dynamical correlations among atoms, which render a conventional approach to describing the dynamics in reciprocal space challenging. We propose an alternative approach to describe liquid dynamics in real space and time using the time-delayed two-body correlation function, Van Hove correlation function, and discuss recent results on the local dynamics in water and electrolytes.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Dynamic Behavior of Platinum Atoms and Clusters in the Native Oxide Layer of Aluminum Nanocrystals

Strong metal–support interactions (SMSIs) are well-known in the field of heterogeneous catalysis to induce the encapsulation of platinum (Pt) group metals by oxide supports through high temperature H 2 reduction. However, demonstrations of SMSI overlayers have largely been limited to reducible oxides, such as TiO 2 and Nb 2 O 5 . In this report we show that the amorphous native surface oxide of plasmonic aluminum nanocrystals (AlNCs) exhibits SMSI-induced encapsulation of Pt following reduction in H 2 in a Pt structure dependent manner. Reductive treatment in H 2 at 300 °C induces the formation of an AlO x SMSI overlayer on Pt clusters, leaving Pt single-atom sites (Ptiso) exposed available for catalysis. The remaining exposed Pt iso species possess a more uniform local coordination environment than has been observed on other forms of Al 2 O 3 , suggesting that the AlO x native oxide of AlNCs presents well-defined anchoring sites for individual Pt atoms. This observation extends our understanding of SMSIs by providing evidence that H 2 -induced encapsulation can occur for a wider variety of materials and should stimulate expanded studies of this effect to include nonreducible oxides with oxygen defects and the presence of disorder. It also suggests that the single-atom sites created in this manner, when combined with the plasmonic properties of the Al nanocrystal core, may allow for site-specific single-atom plasmonic photocatalysis, providing dynamic control over the light-driven reactivity in these systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Atomic Structure and Dynamics of Unusual and Wide-Gap Phase-Change Chalcogenides: A GeTe 2 Case

Brain-inspired computing, reconfigurable optical metamaterials, photonic tensor cores, and many other advanced applications require next-generation phase-change materials (PCMs) with better energy efficiency and a wider thermal and spectral range for reliable operations. Germanium ditelluride (GeTe 2 ), with higher thermal stability and a larger bandgap compared to current benchmark PCMs, appears promising for THz metasurfaces and the controlled crystallization of atomically thin 2D materials. Using high-energy X-Ray diffraction supported by first-principles simulation, the atomic structure in semiconducting pulsed laser deposition films and metallic high-temperature liquids is investigated. The results suggest that the structural and chemical metastability of GeTe 2 , leading to disproportionation into GeTe and Te, is related to high internal pressure during a semiconductor–metal transition, presumably occurring in the supercooled melt. Similar phenomena are expected for canonical GeS 2 and GeSe 2 under high temperatures and pressures.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Molecular Dynamics Simulation of Atomic Interactions in the Vancomycin Binding Site

Vancomycin is a glycopeptide antibiotic produced by Amycolaptopsis orientalis used to treat serious infections by Grampositive pathogens including methicillin-resistant Staphylococcus aureus. Vancomycin inhibits cell wall biosynthesis by targeting lipid II, which is the membrane-bound peptidoglycan precursor. The heptapeptide aglycon structure of vancomycin binds to the D-Ala-D-Ala of the pentapeptide stem structure in lipid II. The third residue of vancomycin aglycon is asparagine, which is not directly involved in the dipeptide binding. Nonetheless, asparagine plays a crucial role in substrate recognition, as the vancomycin analogue with asparagine substituted by aspartic acid (V D ) shows a reduction in antibacterial activities. To characterize the function of asparagine, binding of vancomycin and its aspartic-acid-substituted analogue V D to L-Lys-D-Ala-D-Ala and L-Lys-D-Ala-D-Lac was investigated using molecular dynamic simulations. Binding interactions were analyzed using root-mean-square deviation (RMSD), two-dimensional (2D) contour plots, hydrogen bond analysis, and free energy calculations of the complexes. The analysis shows that the aspartate substitution introduced a negative charge to the binding cleft of V D , which altered the aglycon conformation that minimized the repulsive lone pair interaction in the binding of a depsipeptide. Our findings provide new insight for the development of novel glycopeptide antibiotics against the emerging vancomycin-resistant pathogens by chemical modification at the third residue in vancomycin to improve its binding affinity to the D-Ala-D-Lac-terminated peptidoglycan in lipid II found in vancomycin-resistant enterococci and vancomycinresistant S. aureus.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1996

Regular and Chaotic Quantum Dynamics of Two-Level Atoms in a Selfconsistent Radiation Field

Dynamics of two-level atoms interacting with their own radiation field in a single-mode high-quality resonator is considered. The dynamical system consists of two second-order differential equations, one for the atomic SU(2) dynamical-group parameter and another for the field strength. With the help of the maximal Lyapunov exponent for this set, we numerically investigate transitions from regularity to deterministic quantum chaos in such a simple model. Increasing the collective coupling constant b is identical with 8(pi)N(sub 0)(d(exp 2))/hw, we observed for initially unexcited atoms a usual sharp transition to chaos at b(sub c) approx. equal to 1. If we take the dimensionless individual Rabi frequency a = Omega/2w as a control parameter, then a sequence of order-to-chaos transitions has been observed starting with the critical value a(sub c) approx. equal to 0.25 at the same initial conditions.

Konkov, L. E.↗
DOE OSTI2021

Exact time-dependent density-functional theory for nonperturbative dynamics of the helium atom

By inverting the time-dependent Kohn-Sham equation for a numerically exact dynamics of the helium atom, we show that the dynamical step and peak features of the exact correlation potential found previously in one-dimensional models persist for real three-dimensional systems. We demonstrate that the Kohn-Sham and true current-densities differ by a rotational component. The results have direct implications for approximate TDDFT calculations of atoms and molecules in strong fields, emphasizing the need to go beyond the adiabatic approximation, and highlighting caution in quantitative use of the Kohn-Sham current.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Computational and Experimental Determination of the Properties, Structure, and Stability of Peptoid Nanosheets and Nanotubes

Peptoids (N-substituted glycines) are a group of highly controllable peptidomimetic polymers. Amphiphilic diblock peptoids have been engineered to assemble crystalline nanospheres, nanofibrils, nanosheets, and nanotubes with biochemical, biomedical, and bioengineering applications. The mechanical properties of peptoid nanoaggregates and their relationship to the emergent self-assembled morphologies have been relatively unexplored and are critical for the rational design of peptoid nanomaterials. In this work, we consider a family of amphiphilic diblock peptoids consisting of a prototypical tube-former (Nbrpm6Nc6, a NH 2 -capped hydrophobic block of six N-((4-bromophenyl)methyl)glycine residues conjugated to a polar NH 3 (CH 2 ) 5 CO tail), a prototypical sheet-former (Nbrpe6Nc6, where the hydrophobic block comprises six N-((4-bromophenyl)ethyl)glycine residues), and an intermediate sequence that forms mixed structures ((NbrpeNbrpm)3Nc6). We combine all-atom molecular dynamics simulations and atomic force microscopy to determine the mechanical properties of the self-assembled 2D crystalline nanosheets and relate these properties to the observed self-assembled morphologies. We find good agreement between our computational predictions and experimental measurements of Young’s modulus of crystalline nanosheets. A computational analysis of the bending modulus along the two axes of the planar crystalline nanosheets reveals bending to be more favorable along the axis in which the peptoids stack by interdigitation of the side chains compared to that in which they form columnar crystals with π-stacked side chains. Here, we construct molecular models of nanotubes of the Nbrpm6Nc6 tube-forming peptoid and predict a stability optimum in good agreement with experimental measurements. A theoretical model of nanotube stability suggests that this optimum is a free energy minimum corresponding to a “Goldilocks” tube radius at which capillary wave fluctuations in the tube wall are minimized.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Molecular dynamics study of silicon atomic layer etching by chlorine gas and argon ions

Classical molecular dynamics (MD) is used to simulate atomic layer etching processes of silicon by alternating exposure to chlorine gas and argon ions. In order to validate our model, a rigorous comparison is done with ion beam experiments found in the literature [Park et al., Jpn. J. Appl. Phys. 44, 389 (2005)]. Here it is shown that the etch per cycle (EPC) as a function of argon ion energy from simulations is in quantitative agreement with experimental results if the correct argon ion fluence is used in the simulations. The EPC as a function of ion irradiation time and amount of chlorine exposure also show good agreement with the experiment. The MD simulations also show the formation of an amorphous silicon region with chlorine atoms mixed uniformly throughout following ion bombardment. Finally, the etch products during the ion irradiation step are analyzed and discussed.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Atomic-scale 3D structural dynamics and functional degradation of Pt alloy nanocatalysts during the oxygen reduction reaction

Pt-based electrocatalysts are the primary choice for fuel cells due to their superior oxygen reduction reaction (ORR) activity. To enhance ORR performance and durability, extensive studies have investigated transition metal alloying, doping, and shape control to optimize the three key governing factors for ORR: geometry, local chemistry, and strain of their surface and subsurface. However, systematic optimization remains incomplete, as it requires an atomic-scale understanding of these factors and their dynamics over potential cycling, as well as their relationship to ORR activity. Here, we implement neural network-assisted atomic electron tomography to measure the 3D atomic structural dynamics and their effects on the functional degradation of PtNi alloy catalysts. Our results reveal that PtNi catalysts undergo shape changes, surface alloying, and strain relaxation during cycling, which can be effectively mitigated by Ga doping. By combining geometry, local chemistry, and strain analysis, we calculated the changes in ORR activity over thousands of cycles and observed that Ga doping leads to higher initial activity and greater stability. These findings offer a pathway to understanding 3D atomic structural dynamics and their relation to ORR activity during cycling, paving the way for the systematic design of durable, high-efficiency nanocatalysts.

Jeong, Chaehwa↗
DOE OSTI2025

Simulation and generalized Langevin equation study of lipid subdiffusion in biomembrane phases

In biomembranes lipid mobility exhibits deviations from the classical diffusive behavior of Brownian particles, i.e. ‘anomalous’ diffusion. The question arises as to how this anomalous diffusive behavior varies in gel, ripple, and fluid biomembrane phases. Here, in this study, we perform all-atom molecular dynamics (MD) simulations of dimyristoylphosphatidylcholine (DMPC) bilayers in the three different phases and analyze the results using the framework of the Generalized Langevin Equation (GLE). This analysis emphasizes sub-diffusive behavior on the relatively short, picosecond-nanosecond timescales, capturing local molecular constraints and transient caging effects during the crossover of atomic dynamics from vibrational to incipient anharmonic motion. The ripple and gel phases are found to exhibit strong transient caging and prolonged memory effects resulting in distinct sub-diffusive behavior. The role of hydrogen bonding in lipid confinement is also examined, demonstrating its influence on phase-dependent molecular ordering and on short-time diffusional constraints. These findings demonstrate the GLE framework’s utility in characterizing molecular transport and lipid dynamics, with implications for longer timescale membrane dynamics.

Malik, Sheeba [Oak Ridge National Laboratory (ORNL↗