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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Variable-density effects in incompressible non-buoyant shear-driven turbulent mixing layers

The asymmetries that arise when a mixing layer involves two miscible fluids of differing densities are investigated using incompressible (low-speed) direct numerical simulations. The simulations are performed in the temporal configuration with very large domain sizes, to allow the mixing layers to reach prolonged states of fully turbulent self-similar growth. Imposing a mean density variation breaks the mean symmetry relative to the classical single-fluid temporal mixing layer problem. Unlike prior variable-density mixing layer simulations in which the streams are composed of the same fluids with dissimilar thermodynamic properties, the density variations are presently due to compositional differences between the fluid streams, leading to different mixing dynamics. Variable-density (non-Boussinesq) effects introduce strong asymmetries in the flow statistics that can be explained by the strongest turbulence increasingly migrating to the lighter fluid side as free-stream density difference increases. Interface thickness growth rates also reduce, with some thickness definitions particularly sensitive to the corresponding changes in alignment between density and streamwise velocity profiles. Additional asymmetries in the sense of statistical distributions of densities at a given position within the mixing layer reveal that fine scales of turbulence are preferentially sustained in lighter fluid, which also is where fastest mixing occurs. These effects influence statistics involving density fluctuations, which have important implications for mixing and more complicated phenomena that are sensitive to the mixing dynamics, such as combustion.

42 ENGINEERING↗
DOE OSTI2022

Dislocation loop evolution in Kr-irradiated ThO 2

Here, the early stage of microstructural evolution of ThO 2 , under krypton irradiation at 600, 800, and 1000°C, was investigated using in situ transmission electron microscopy (TEM). Dislocation loops grew faster, whereas their number density decreased with increasing irradiation temperature. Loop density was found to decrease with ion dose. Interstitial dislocation loops, including Frank loops with Burgers vector of $\textit{a}/3\langle111\rangle$ and perfect loops with Burgers vector of $\textit{a}/2\langle110\rangle$, were determined by traditional TEM and atomic resolution–scanning TEM techniques. Atomistic and mesoscale level modeling are performed to interpret experimental observations. The migration energy barriers of defects in ThO 2 were calculated using density-functional theory. The energetics of different dislocation loop types were studied using molecular dynamics simulations. Loop density and diameter were analyzed using a kinetic rate theory model that considers stoichiometric loop evolution. This analysis reveals that loop growth is governed by the mobility of cation interstitials, whereas loop nucleation is determined by the mobility of anion defects. Lastly, a rate theory model was used to extract the diffusion coefficients of thorium interstitials, oxygen interstitials, and vacancies.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

Dynamics of argon metastables in Ar–CH 4 radio frequency capacitively-coupled plasma: real-time monitoring with neural network-augmented broadband optical emission spectroscopy

In moderate-pressure radio frequency (RF) capacitively coupled plasmas generated in argon–methane mixtures, the density of argon metastable atoms (Ar 1 s 5 ) exhibits a non-monotonic dependence on methane (CH 4 ) concentration. Laser-induced fluorescence (LIF) was used to measure and compare local Ar 1 s 5 densities in Ar and Ar–CH 4 plasmas at 2.6 Torr and RF powers of 17–117 W. The addition of 1% CH 4 increases the metastable density, and 2% CH 4 triggers a strong depletion by an order of magnitude, compared to 1% CH 4 case. This non-monotonic behavior demonstrates the sensitivity of metastable populations to small gas admixtures, which is critical for processes where metastables drive precursor dissociation. For real-time monitoring of metastable population, broadband optical emission spectroscopy (OES) is augmented with a feedforward neural network (NN) to predict Ar s1 5 densities from spectral features. When trained on LIF data, the NN replicates the absolute densities and the dynamic trends of Ar 1 s 5 density variation. The NN-augmented broadband OES approach can be used as a simple and cost-effective tool for tracking Ar metastables in Ar-rich plasmas, facilitating industrial-scale optimization.

Yatom, Shurik [Princeton Plasma Physics Laboratory↗
DOE OSTI2021

Demonstration of an x-ray Raman spectroscopy setup to study warm dense carbon at the high energy density instrument of European XFEL

We present a proof-of-principle study demonstrating x-ray Raman Spectroscopy (XRS) from carbon samples at ambient conditions in conjunction with other common diagnostics to study warm dense matter, performed at the high energy density scientific instrument of the European x-ray Free Electron Laser (European XFEL). We obtain sufficient spectral resolution to identify the local structure and chemical bonding of diamond and graphite samples, using highly annealed pyrolytic graphite spectrometers. Due to the high crystal reflectivity and XFEL brightness, we obtain signal strengths that will enable accurate XRS measurements in upcoming pump–probe experiments with a high repetition-rate, where the samples will be pumped with high-power lasers. Molecular dynamics simulations based on density functional theory together with XRS simulations demonstrate the potential of this technique and show predictions for high-energy-density conditions. Our setup allows simultaneous implementation of several different diagnostic methods to reduce ambiguities in the analysis of the experimental results, which, for warm dense matter, often relies on simplifying model assumptions. The promising capabilities demonstrated here provide unprecedented insights into chemical and structural dynamics in warm dense matter states of light elements, including conditions similar to the interiors of planets, low-mass stars, and other celestial bodies.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Aboveground biomass density models for NASA’s Global Ecosystem Dynamics Investigation (GEDI) lidar mission

NASA's Global Ecosystem Dynamics Investigation (GEDI) is collecting spaceborne full waveform lidar data with a primary science goal of producing accurate estimates of forest aboveground biomass density (AGBD). This paper presents the development of the models used to create GEDI's footprint-level (~25 m) AGBD (GEDI04_A) product, including a description of the datasets used and the procedure for final model selection. The data used to fit our models are from a compilation of globally distributed spatially and temporally coincident field and airborne lidar datasets, whereby we simulated GEDI-like waveforms from airborne lidar to build a calibration database. We used this database to expand the geographic extent of past waveform lidar studies, and divided the globe into four broad strata by Plant Functional Type (PFT) and six geographic regions. GEDI's waveform-to-biomass models take the form of parametric Ordinary Least Squares (OLS) models with simulated Relative Height (RH) metrics as predictor variables. From an exhaustive set of candidate models, we selected the best input predictor variables, and data transformations for each geographic stratum in the GEDI domain to produce a set of comprehensive predictive footprint-level models. We found that model selection frequently favored combinations of RH metrics at the 98th, 90th, 50th, and 10th height above ground-level percentiles (RH98, RH90, RH50, and RH10, respectively), but that inclusion of lower RH metrics (e.g. RH10) did not markedly improve model performance. Second, forced inclusion of RH98 in all models was important and did not degrade model performance, and the best performing models were parsimonious, typically having only 1-3 predictors. Third, stratification by geographic domain (PFT, geographic region) improved model performance in comparison to global models without stratification. Fourth, for the vast majority of strata, the best performing models were fit using square root transformation of field AGBD and/or height metrics. There was considerable variability in model performance across geographic strata, and areas with sparse training data and/or high AGBD values had the poorest performance. These models are used to produce global predictions of AGBD, but will be improved in the future as more and better training data become available.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Dynamic and relativistic effects on Pt–Pt indirect spin–spin coupling in aqueous solution studied by ab initio molecular dynamics and two- vs four-component density functional NMR calculations

Treating 195Pt nuclear magnetic resonance parameters in solution remains a considerable challenge from a quantum chemistry point of view, requiring a high level of theory that simultaneously takes into account the relativistic effects, the dynamic treatment of the solvent–solute system, and the dynamic electron correlation. A combination of Car-Parrinello molecular dynamics (CPMD) and relativistic calculations based on two-component zeroth order regular approximation spin–orbit Kohn–Sham (2c-ZKS) and four-component Dirac–Kohn–Sham (4c-DKS) Hamiltonians is performed to address the solvent effect (water) on the conformational changes and JPtPt1 coupling. A series of bridged PtIII dinuclear complexes [L1–Pt2(NH3)4(Am)2–L2]n+ (Am = α–pyrrolidonate and pivalamidate; L = H2O, Cl−, and Br−) are studied. The computed Pt–Pt coupling is strongly dependent on the conformational dynamics of the complexes, which, in turn, is correlated with the trans influence among axial ligands and with the angle N–C–O from the bridging ligands. The J-coupling is decomposed in terms of dynamic contributions. The decomposition reveals that the vibrational and explicit solvation contributions reduce JPtPt1 of diaquo complexes (L1 = L2 = H2O) in comparison to the static gas-phase magnitude, whereas the implicit solvation and bulk contributions correspond to an increase in JPtPt1 in dihalo (L1 = L2 = X−) and aquahalo (L1 = H2O; L2 = X−) complexes. Relativistic treatment combined with CPMD shows that the 2c-ZKS Hamiltonian performs as well as 4c-DKS for the JPtPt1 coupling.

Chemistry↗
DOE OSTI2023

Atomistic insight into the effects of electrostatic fields on hydrocarbon reaction kinetics

Reactive Molecular Dynamics (MD) and Density Functional Theory (DFT) computations are performed to provide insight into the effects of external electrostatic fields on hydrocarbon reaction kinetics. By comparing the results from MD and DFT, the suitability of the MD method in modeling electrodynamics is first assessed. Results show that the electric field-induced polarization predicted by the MD charge equilibration method is in good agreement with various DFT charge partitioning schemes. Then, the effects of oriented external electric fields on the transition pathways of non-redox reactions are investigated. Results on the minimum energy path suggest that electric fields can cause catalysis or inhibition of oxidation reactions, whereas pyrolysis reactions are not affected due to the weaker electronegativity of the hydrogen and carbon atoms. MD simulations of isolated reactions show that the reaction kinetics is also affected by applied external Lorentz forces and interatomic Coulomb forces since they can increase or decrease the energy of collision depending on the molecular conformation. In addition, electric fields can affect the kinetics of polar species and force them to align in the direction of field lines. These effects are attributed to energy transfer via intermolecular collisions and stabilization under the external Lorentz force. The kinetics of apolar species is not significantly affected mainly due to the weak induced dipole moment even under strong electric fields. The dynamics and reaction rates of species are studied by means of large-scale combustion simulations of n-dodecane and oxygen mixtures. Results show that under strong electric fields, the fuel, oxidizer, and most product molecules experience translational and rotational acceleration mainly due to close charge transfer along with a reduction in their vibrational energy due to stabilization. This study will serve as a basis to improve the current methods used in MD and to develop novel methodologies for the modeling of macroscale reacting flows under external electrostatic fields.

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

SZ–X-Ray Surface Brightness Fluctuations in the SPT-XMM Clusters

The hot plasma in galaxy clusters, the intracluster medium, is expected to be shaped by subsonic turbulent motions, which are key for heating, cooling, and transport mechanisms. The turbulent motions contribute to the nonthermal pressure, which, if not accounted for, consequently imparts a hydrostatic mass bias. Accessing information about turbulent motions is thus of major astrophysical and cosmological interest. Characteristics of turbulent motions can be indirectly accessed through surface brightness fluctuations. This study expands on our pilot investigations of surface brightness fluctuations in the Sunyaev–Zel’dovich and in X-ray data by examining, for the first time, a large sample of 60 clusters using both SPT-SZ and XMM-Newton data and spans the redshift range 0.2 < z < 1.5, thus constraining the respective pressure and density fluctuations within 0.6 R $_{500}$. We deem density fluctuations to be of sufficient quality for 32 clusters, finding mild correlations between the peak of the amplitude spectra of density fluctuations and various dynamical parameters. We infer turbulent velocities from density fluctuations with an average Mach number $\mathcal{M}$ 3D = 0.52 ± 0.14, in agreement with numerical simulations. For clusters with inferred turbulent Mach numbers from fluctuations in both pressure, $\mathcal{M}$ P , and density, $\mathcal{M}$ ρ , we find broad agreement between $\mathcal{M}$ P and $\mathcal{M}$ ρ . Our results suggest either a bimodal or a skewed unimodal Mach number distribution, with the majority of clusters being turbulence-dominated (subsonic) while the remainder are shock-dominated (supersonic).

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Comparing first-principles density functionals plus corrections for the lattice dynamics of YBa 2 Cu 3 O 6

The enigmatic mechanism underlying unconventional high-temperature superconductivity, especially the role of lattice dynamics, has remained a subject of debate. Theoretical insights have long been hindered due to the lack of an accurate first-principles description of the lattice dynamics of cuprates. Recently, using the r2SCAN meta-generalized gradient approximation (meta-GGA) functional, we have been able to achieve accurate phonon spectra of an insulating cuprate YBa 2 Cu 3 O 6 and discover significant magnetoelastic coupling in experimentally interesting Cu–O bond stretching optical modes [Ning et al., Phys. Rev. B 107, 045126 (2023)]. We extend this work by comparing Perdew–Burke–Ernzerhof and r2SCAN performances with corrections from the on-site Hubbard U and the D4 van der Waals (vdW) methods, aiming at further understanding on both the materials science side and the density functional side. We demonstrate the importance of vdW and self-interaction corrections for accurate first-principles YBa 2 Cu 3 O 6 lattice dynamics. Since r2SCAN by itself partially accounts for these effects, the good performance of r2SCAN is now more fully explained. Finally, in addition, the performances of the Tao–Mo series of meta-GGAs, which are constructed in a different way from the strongly constrained and appropriately normed (SCAN) meta-GGA and its revised version r2SCAN, are also compared and discussed.

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

Simulation of 24,000 Electron Dynamics: Real-Time Time-Dependent Density Functional Theory (TDDFT) with the Real-Space Multigrids (RMG)

Here, we present the theory, implementation, and benchmarking of a real-time time-dependent density functional theory (RT-TDDFT) module within the RMG code, designed to simulate the electronic response of molecular systems to external perturbations. Our method offers insights into nonequilibrium dynamics and excited states across a diverse range of systems, from small organic molecules to large metallic nanoparticles. Benchmarking results demonstrate excellent agreement with established TDDFT implementations and showcase the superior stability of our time integration algorithm, enabling long-term simulations with minimal energy drift. The scalability and efficiency of RMG on massively parallel architectures allow for simulations of complex systems, such as plasmonic nanoparticles with thousands of atoms. Future extensions, including nuclear and spin dynamics, will broaden the applicability of this RT-TDDFT implementation, providing a powerful toolset for studies of photoactive materials, nanoscale devices, and other systems where real-time electronic dynamics is essential.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Dynamic aspects of graphene deformation and fracture from approximate density functional theory

Graphene is one of the most intriguing two-dimensional carbon materials. Its mechanical strength and failure are key concerns for materials engineering and applications. Despite the success of fracture mechanics, the mechanism of how pristine materials fail remains an elusive problem. While many theoretical studies based on molecular dynamics using empirical forcefields have tried to address this question, atomic-scale mechanics are not clearly understood. Especially, a widely employed bond-breaking approach based on the critical bond length has not been rigorously tested. Here, utilizing molecular dynamics simulations with density functional based tight binding, we investigate how the failure of the pristine material initiates. The Wiberg bond order (W BO ) to estimate the change of chemical bonds shows a transition from sp 2 (W BO ~ 1.33) to sp 3 (WBO < 1.0) during the deformation. However, it reveals that a single threshold value for either the WBO or bond length is insufficient to decide failure of pristine material without free edges or defects. Instead, collective behaviors of the local atomic group govern the fracture initiation of pristine graphene. Overall, our study provides dynamic mechanical responses based on quantum mechanics, which have not been captured by empirical forcefields, opening opportunities to design properties by precisely coupling the mechanics and quantum mechanics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Analysis of Hydrocyclone Geometry via Rapid Optimization Based on Computational Fluid Dynamics

Abstract Hydrocyclones exploit density gradients for the centrifugal separation of dispersions in a continuous liquid. Selection of the geometrics for optimal separation is case specific, like the media characteristics. The existing optimization method based on computational fluid dynamics (CFD) provides a powerful analytical tool but requires long computational times. The most common praxis for CFD optimization is via the single‐factor optimization method (SFOM). In this study, a novel approach is presented as an improved rapid optimization method that implements a dynamic‐mesh and user‐defined function optimization method (DUOM). The DUOM adapts the dynamic‐mesh approach from other applications to the optimization analysis of hydrocyclones. The DUOM reduced the computational time by 31.1 %, compared to the SFOM.

Liu, Lin↗
DOE OSTI2021

Dynamically Exploring the QCD Matter at Finite Temperatures and Densities: A Short Review

We provide a concise review on recent theory advancements towards full-fledged (3+1)D dynamical descriptions of relativistic nuclear collisions at finite baryon density. Heavy-ion collisions at different collision energies produce strongly coupled matter and probe the QCD phase transition at the crossover, critical point, and first-order phase transition regions. Dynamical frameworks provide a quantitative tool to extract properties of hot QCD matter and map fireballs to the QCD phase diagram. Outstanding challenges are highlighted when confronting current theoretical frameworks with current and forthcoming experimental measurements from the RHIC beam energy scan programs.

Physics↗
DOE OSTI2024

Real-time dynamics of the Schwinger model as an open quantum system with Neural Density Operators

Ab-initio simulations of multiple heavy quarks propagating in a Quark-Gluon Plasma are computationally difficult to perform due to the large dimension of the space of density matrices. This work develops machine learning algorithms to overcome this difficulty by approximating exact quantum states with neural network parametrisations, specifically Neural Density Operators. As a proof of principle demonstration in a QCD-like theory, the approach is applied to solve the Lindblad master equation in the 1 + 1d lattice Schwinger Model as an open quantum system. Neural Density Operators enable the study of in-medium dynamics on large lattice volumes, where multiple-string interactions and their effects on string-breaking and recombination phenomena can be studied. Thermal properties of the system at equilibrium can also be probed with these methods by variationally constructing the steady state of the Lindblad master equation. Scaling of this approach with system size is studied, and numerical demonstrations on up to 32 spatial lattice sites and with up to 3 interacting strings are performed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Absence of mixed valency for Pr in pristine and hole-doped PrNiO 2

Infinite-layer nickelates (𝑅⁢NiO 2 ) exhibit some distinct differences as compared to cuprate superconductors, leading to a debate concerning the role of rare-earth ions (𝑅=La,Pr,Nd) in the low-energy many-body physics. Although rare-earth 4⁢𝑓 orbitals are typically treated as inert “core” electrons in studies, this approximation has been questioned. An active participation of 4⁢𝑓 states is most likely for PrNiO 2 based on an analogy to cuprates where Pr cuprates differ significantly from other cuprates. Here, we adopt density functional plus dynamical mean-field theory to investigate the role of Pr 4⁢𝑓 orbitals and more generally the correlated electronic structure of PrNiO 2 and its hole-doped variant. We find that the Pr 4⁢𝑓 states are insulating and show no evidence for either a Kondo resonance or Zhang-Rice singlet formation as they do not have any hybridization channels near the Fermi energy. The biggest effects of hole doping are to shift the Pr 5⁢𝑑 and 4⁢𝑓 states further away from the Fermi energy whereas enhancing the Ni 3⁢𝑑−O 2⁢𝑝 hybridization, thus, reducing correlation effects as the O 2⁢𝑝 states get closer to the Fermi energy. We again find no evidence for either Kondo or Zhang-Rice physics for the 4⁢𝑓 states upon hole doping. Finally, we conclude by commenting on implications for other reduced valence nickelates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Tuning nonequilibrium phase transitions with inertia

In striking contrast to equilibrium systems, inertia can profoundly alter the structure of active systems. Here, we demonstrate that driven systems can exhibit effective equilibrium-like states with increasing particle inertia, despite rigorously violating the fluctuation–dissipation theorem. Increasing inertia progressively eliminates motility-induced phase separation and restores equilibrium crystallization for active Brownian spheres. This effect appears to be general for a wide class of active systems, including those driven by deterministic time-dependent external fields, whose nonequilibrium patterns ultimately disappear with increasing inertia. The path to this effective equilibrium limit can be complex, with finite inertia sometimes acting to accentuate nonequilibrium transitions. The restoration of near equilibrium statistics can be understood through the conversion of active momentum sources to passive-like stresses. Unlike truly equilibrium systems, the effective temperature is now density dependent, the only remnant of the nonequilibrium dynamics. Further, this density-dependent temperature can in principle introduce departures from equilibrium expectations, particularly in response to strong gradients. Our results provide additional insight into the effective temperature ansatz while revealing a mechanism to tune nonequilibrium phase transitions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Data-guided Multi-Map variables for ensemble refinement of molecular movies

Driving molecular dynamics simulations with data-guided collective variables offer a promising strategy to recover thermodynamic information from structure-centric experiments. In this study, the three-dimensional electron density of a protein, as it would be determined by cryo-EM or x-ray crystallography, is used to achieve simultaneously free-energy costs of conformational transitions and refined atomic structures. Unlike previous density-driven molecular dynamics methodologies that determine only the best map-model fits, our work employs the recently developed Multi-Map methodology to monitor concerted movements within equilibrium, non-equilibrium, and enhanced sampling simulations. Construction of all-atom ensembles along the chosen values of the Multi-Map variable enables simultaneous estimation of average properties, as well as real-space refinement of the structures contributing to such averages. Using three proteins of increasing size, we demonstrate that biased simulation along the reaction coordinates derived from electron densities can capture conformational transitions between known intermediates. The simulated pathways appear reversible with minimal hysteresis and require only low-resolution density information to guide the transition. The induced transitions also produce estimates for free energy differences that can be directly compared to experimental observables and population distributions. The refined model quality is superior compared to those found in the Protein Data Bank. We find that the best quantitative agreement with experimental free-energy differences is obtained using medium resolution density information coupled to comparatively large structural transitions. Practical considerations for probing the transitions between multiple intermediate density states are also discussed.

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

Effects of carbon concentration on the local atomic structure of amorphous GST

Ge-Sb-Te (GST) alloys are leading phase-change materials for data storage due to the fast phase transition between amorphous and crystalline states. Ongoing research aims at improving the stability of the amorphous phase to improve retention. This can be accomplished by the introduction of carbon as a dopant to Ge 2 Sb 2 Te 5 , which is known to alter the short- and mid-range structure of the amorphous phase and form covalently bonded C clusters, both of which hinder crystallization. The relative importance of these processes as a function of C concentration is not known. Here we used molecular dynamics simulation based on density functional theory to study how carbon doping affects the atomic structure of GST-C. Carbon doping results in an increase in tetrahedral coordination, especially of Ge atoms, and this is known to stabilize the amorphous phase. We observe an unexpected, non-monotonous trend in the number of tetrahedral bonded Ge with the amount of carbon doping. Our simulations show an increase in the number of tetrahedral bonded Ge up to 5 at.% C, after which the number saturates and begins to decrease above 14 at.% C. The carbon atoms aggregate into clusters, mostly in the form of chains and graphene flakes, leaving less carbon to disrupt the GST matrix at higher carbon concentrations. Different degrees of carbon clustering can explain divergent experimental results for recrystallization temperature for carbon doped GST.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗