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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 1,189 records · Page 66
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Interparticle Interactions in Dilute Solutions of Polyelectrolyte Complex Micelles.

The application of dilute solutions of poly electrolyte complex (PEC) micelles for delivering therapeutic nucleic acids into disease sites has gained momentum. This Letter reports a detailed characterization of PEC micelles in dilute solutions including their internal structures and the determination of the interparticle interactions. The polymer concentration ranges from 0.1 to 0.5 wt %, a regime where micelle-micelle interactions are infrequent. We employ synchrotron small-angle X-ray scattering (SAXS) to simultaneously probe the morphology, internal structure, and radius of gyration (R-g) of the self-assemblies formed by charged diblock polyelectrolytes and homopolyelectrolytes. The emerging appearance of the structure factor in SAXS profiles with the increasing polymer concentration demonstrates the presence of the repulsive intermicellar correlations, which is further confirmed by the differences between the "reciprocal R-g" estimated by Guinier approximation and the "real space R-g" determined by pair distribution functions. We find that the soft corona chains tethered on the surface of phase-separated complex domains are compressed when micelles come close to the point where a hard-sphere interaction takes over. These findings contribute to the fundamental understanding of the structure and space-filling constraints in the complexation-driven self-assemblies and advance the rational design of cationic polymer-based nonviral gene delivery vectors.

Wu, Hao↗
DOE OSTI2024

Exploring interlayer coupling in the twisted bilayer PtTe 2

We have investigated interlayer interactions in the bilayer PtTe 2 system, which influence the electronic energy bands near the Fermi level. Our diffusion Monte Carlo (DMC) calculations for the high-symmetry bilayer stackings (AA, AB, AC) manifest distinct interlayer binding characteristics among the stacking modes by revealing significantly different interlayer separations depending on the stacking, which is critical to understanding the interlayer coupling of the twisted bilayers consisting of various local stacking arrangements. Furthermore, a comparison between the interlayer separations obtained from DMC and density functional theory (DFT) shows that meta-generalized gradient approximation (GGA)-based van der Waals–DFT results agree with DMC for different layer stackings, including twisted bilayers, but only the ground-state AA stacking matches well with GGA-based DFT predictions. This underscores the importance of accurate exchange-correlation potentials even for capturing the stacking-dependent interlayer binding properties. We further show that the variability in DFT-predicted interlayer separations is responsible for the large discrepancy of band structures in the 21 . 79 ∘ twisted bilayer PtTe 2 , affecting its classification as metallic or insulating. These results demonstrate the importance of obtaining a correct description of stacking-dependent interlayer coupling in modeling delicate bilayer systems at finite twists. Published by the American Physical Society 2024

36 MATERIALS SCIENCE↗
DOE OSTI2021

Progress towards understanding ultranonlocality through the wave-vector and frequency dependence of approximate exchange-correlation kernels

In the framework of time-dependent density functional theory (TDDFT), the exact exchange-correlation (xc) kernel f xc (n, q, ω) determines the ground-state energy, excited-state energies, lifetimes, and the time-dependent linear density response of any many-electron system. The recently developed MCP07 xc kernel f xc (n, q, ω) of A. Ruzsinszky et al. [Phys. Rev. B 101, 245135 (2020)] yields excellent uniform electron gas (UEG) ground-state energies and plausible plasmon lifetimes. As MCP07 is constructed to describe f xc of the UEG, it cannot capture optical properties of real materials. To verify this claim, we follow Nazarov et al. [Phys. Rev. Lett. 102, 113001 (2009)] to construct the long-range, dynamic xc kernel, lim q→0 f xc (n, q, ω) = -α(ω)e 2 /q 2 , of a weakly inhomogeneous electron gas, using MCP07 and other common xc kernels. The strong wavevector and frequency dependence of the “ultranonlocality” coefficient α(ω) is demonstrated for a variety of simple metals and semiconductors. We examine how imposing exact constraints on an approximate kernel shapes α(ω). Comparisons to kernels derived from correlated-wavefunction calculations are drawn.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Soil Moisture Stress as a Major Driver of Carbon Cycle Uncertainty

Future projections suggest an increase in drought globally with climate change. Current vegetation models typically regulate the plant photosynthetic response to soil moisture stress through an empirical function, rather than a mechanistic response where plant water potentials respond to changes in soil water. This representation of soil moisture stress may introduce significant uncertainty into projections for the terrestrial carbon cycle. We examined the use of the soil moisture limitation function in historical and future emissions scenarios in nine Earth system models. We found that soil moisture-limited productivity across models represented a large and uncertain component of the simulated carbon cycle, comparable to 3–286% of current global productivity. Approximately 40–80% of the intermodel variability was due to the functional form of the limitation equation alone. Our results highlight the importance of implementing mechanistic water limitation schemes in models and illuminate several avenues for improving projections of the land carbon sink.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Analytic insights into nonlocal energy transport. III. steady state Fokker Planck theory in spherical and planar geometry

This paper develops an approximate steady state Fokker Planck theory for energetic electron transport in a spherical laser fusion target. First, we apply the theory to only a small population of electrons, which is specified at the outset. Then, one determines the nonlocal electron energy flux of these electrons at a particular position. These energetic electrons may either come from the tail of the thermal distribution function or be generated by an instability. This paper develops two approximate methods of solution, which we call the “characteristic method” and “sparse eigenfunction.” The former works only in planar geometry and the latter in both planar and spherical geometry. Comparison of the two methods in planar geometry shows that even though the approximations are very different, they give about the same result, increasing their credibility. For the example we have chosen, spherical effects are not important for electrons from the tail of the distribution function but may well be for instability generated electrons, which have much higher energy. Comparing planar to spherical, one finds an additional spherical barrier protecting the fuel. It turns out that the associated fuel preheat a Fokker Planck model predicts is considerably less than that predicted by the Krook models as developed at both NRL and other places.

Manheimer, Wallace (ORCID:0000000163342591)↗
DOE OSTI2025

Beam Signal Recovery Using Wiener Deconvolution

This project explores the use of Wiener deconvolution to recover an original signal that has been distorted by a known transfer function and by noise. A simulated Gaussian pulse was used as the test signal, and a transfer function was applied in the frequency domain to model system distortion. Controlled noise was then introduced to approximate real-world signal degradation. A Wiener filter was implemented to reverse the effects of the transfer function while minimizing the influence of noise. The recovered signal was compared to the original pulse to evaluate the effectiveness of the filter. Results demonstrate that Wiener deconvolution offers a stable and effective approach to signal recovery, balancing complete transfer function inversion and noise suppression.

Campbell, Savanna [El Camino Coll.]↗
DOE OSTI2018

Effect of Pressure on the Electronic, Magnetic, and Optical Properties of the In{sub 0.75}Cr{sub 0.25}P Compound

Using the density functional theory (DFT) approach and full-potential linearized augmented plane waves (FP-LAPW) method, some of the electronic (density of states, band structure, and Fermi surfaces), magnetic (total and local magnetic moments, spin polarization, exchange constants), and optical properties (dielectric function, energy loss function, and refractive index) were investigated. The GGA + U approximation was used for the exchange-correlation term. The effect of hydrostatic pressure up to 20 GP has been studied on these properties. The results show that the In{sub 0.75}Cr{sub 0.25}P compound is a half metal with 100% spin polarization at the Fermi level and the increment of pressure does not change its half-metallic behavior. The half-metal gap achieved for this compound is variable between 1.38 and 1.5 eV. The interaction between Cr and P atoms in this compound is an anti-ferromagnetic type. It was observed that the total magnetic moment for this compound is about 3 μ{sub B}. Local magnetic moments change with increasing pressure, but the total magnetic moment remains unaffected by increasing the pressure. Calculations of the optical properties of the In{sub 0.75}Cr{sub 0.25}P compound showed that the dominant mechanism for the low-energy photons is due to the induced free carriers of the Cr atom, and the optical properties of this compound, in particular the refractive index in the visible region, change with increasing pressure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Path Integral Monte Carlo Simulations of Iron Plasmas (Final Technical Report)

This documents is the final technical report for our grant entitled "Path Integral Monte Carlo Simulations of Iron Plasmas" that focused on developing path integral Monte Carlo (PIMC) computer simulations. This techniques will be developed to study plasmas composed of heavier elements including iron and other third row elements. Equations of state (EOS) and transport properties will be derived in the regime of warm dense matter (WDM) and dense plasmas where existing first-principles methods cannot be applied. While standard density functional theory (DFT) has been used to accurately predict the structure of many solids and liquids up to temperatures on the order of 100,000 K, this method is not applicable at much higher temperature because the number of partially occupied electronic orbitals reaches intractably large numbers or the use of finite-temperature free energy functionals in orbital-free DFT introduces an uncontrolled approximation. Here we focus on PIMC methods that become more and more efficient with increasing temperatures and still include all electronic correlation effects. In this approach, electronic excitations increase the efficiency rather than reduce it. While it had commonly been assumed this method could only be applied to elements without core electrons, we showed that PIMC with free-particle nodes works well for first-row elements (PRL 108 (2012) 115502). Most recently, we extended the applicability range of all-electron PIMC to second-row elements by adopting localized nodal surfaces (PRL 115 (2015) 176403). To simulate third-row elements efficiently under WDM conditions, we propose a new method to remove core electrons by introducing pseudo-nodes. We explain our approach step by step and present preliminary results. We focus our method development on getting PIMC simulations of iron to work because of its fundamental importance for WDM and astrophysics. Then we move on to krypton and copper-doped beryllium, a ICF ablator material. We plan to continue working on key second-row material such as Na, Mg, MgO, Al, silica, and silicon-doped plastic ablators. Our collaborators at LLNL, will use our PIMC EOS data both as comparisons to existing semi-empirical, EOS-generating schemes, and as input for continuum radiation hydrodynamics simulations. We will establish an efficient pipeline from PIMC to macroscopic continuum studies of materials response. An emphasis will be placed on benchmarking such methods for plasmas of heavy elements at the very high temperatures (~100 eV) and low densities that are generated when Hohlraum radiation heats the ablator material in indirect drive laser experiments. Results from changes to the EOS will be of immeasurable importance to the designers at the National Ignition Facility (NIF) and at other facilities. Starting with our EOS of Cu-doped Be, our second collaborator at LLE, will perform real-time simulations of laser fusion experiments at the Omega laser and at the NIF to determine how sensitive the compression path depends on the ablator EOS. Since our collaborator also has experience in performing orbital-free DFT calculations, we propose to compare predictions from this method with PIMC results. In joint publications, we plan to analyze the accuracy of different free-energy functionals in order to understand why existing orbital-free DFT calculations do not predict compression peaks along the shock Hugoniot curve that we see with PIMC. The peaks are caused by the ionization of various electron shells. Their accurate characterization is important to compare with experimental results. We will break new ground by developing PIMC techniques that can simulate iron and all other third row elements in the plasma and WDM regimes. We introduce the concept of pseudo-nodes for the efficient treatment of the core-electrons. The EOS and transport properties will be derived and published online in the form of a new WDM database. Our PIMC EOS calculations will benchmark and possibly replace semi-analytical EOS tables like QEOS or SESAME, which will impact the hydrocode simulation community and will affect the design of NIF targets. Our PIMC results will help to improve the accuracy of orbital-free DFT simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Quantum-assisted quantum compiling

Compiling quantum algorithms for near-term quantum computers (accounting for connectivity and native gate alphabets) is a major challenge that has received significant attention both by industry and academia. Avoiding the exponential overhead of classical simulation of quantum dynamics will allow compilation of larger algorithms, and a strategy for this is to evaluate an algorithm's cost on a quantum computer. To this end, we propose a variational hybrid quantum-classical algorithm called quantum-assisted quantum compiling (QAQC). In QAQC, we use the overlap between a target unitary U and a trainable unitary V as the cost function to be evaluated on the quantum computer. More precisely, to ensure that QAQC scales well with problem size, our cost involves not only the global overlap T r ( V † U ) but also the local overlaps with respect to individual qubits. We introduce novel short-depth quantum circuits to quantify the terms in our cost function, and we prove that our cost cannot be efficiently approximated with a classical algorithm under reasonable complexity assumptions. We present both gradient-free and gradient-based approaches to minimizing this cost. As a demonstration of QAQC, we compile various one-qubit gates on IBM's and Rigetti's quantum computers into their respective native gate alphabets. Furthermore, we successfully simulate QAQC up to a problem size of 9 qubits, and these simulations highlight both the scalability of our cost function as well as the noise resilience of QAQC. Future applications of QAQC include algorithm depth compression, black-box compiling, noise mitigation, and benchmarking.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Nanoconfinement of Molecular Magnesium Borohydride Captured in a Bipyridine-Functionalized Metal-Organic Framework

The lower limit of metal hydride nanoconfinement is demonstrated through the coordination of a molecular hydride species to binding sites inside the pores of a metal-organic framework (MOF). Magnesium borohydride, which has a high hydrogen capacity, is incorporated into the pores of UiO-67bpy (Zr6O4(OH)4(bpydc)6 with bpydc2- = 2,2'-bipyridine-5,5'- dicarboxylate) by solvent impregnation. The MOF retained its long-range order, and transmission electron microscopy and elemental mapping confirmed the retention of the crystal morphology and revealed a homogeneous distribution of the hydride within the MOF host. Notably, the B-, N-, and Mg-edge XAS data confirm the coordination of Mg(II) to the N atoms of the chelating bipyridine groups. In situ 11B MAS NMR studies helped elucidate the reaction mechanism and revealed that complete hydrogen release from Mg(BH4)2 occurs as low as 200 °C. Sieverts and thermogravimetric measurements indicate an increase in the rate of hydrogen release, with the onset of hydrogen desorption as low as 120 °C, which is approximately 150 °C lower than that of the bulk material. Furthermore, density functional theory calculations support the improved dehydrogenation properties and confirm the drastically lower activation energy for B-H bond dissociation.

Nanoconfinement, Metal Hydrides, Metal-Organic Fra↗
DOE OSTI2018

Investigation of New d{sup 0} Half-metallic Heusler Alloy LiCsN{sub 2} Using First-Principle Calculations

Using the self-consistent full-potential linearized augmented plane wave (FPLAPW) method, we predicated a new d{sup 0} half-metallic Heusler compound LiCsN{sub 2} with integer total magnetic moment 4.00 μ B per formula unit based on density functional theory (DFT). Our calculation shows that this alloy has a huge half-metallic gap (1.06 eV) and a wide band gap (4.52 eV). We found the LiCsN{sub 2} alloy is a robust half-metallic material with respect to the lattice compression. It maintains the half-metallic character until the lattice constant is contracted to 6.10 Å. The Curie temperature of LiCsN{sub 2} was estimated to be 6145.4 K within the mean field approximations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

The TDHF code Sky3D version 1.2

The Sky3D code has been widely used to describe nuclear ground states, collective vibrational excitations, and heavy-ion collisions. The approach is based on Skyrme forces or related energy density functionals. The static and dynamic equations are solved on a three-dimensional grid, and pairing is been implemented in the BCS approximation. This updated version of the code aims to facilitate the calculation of nuclear strength functions in the regime of linear response theory, while retaining all existing functionality and use cases. The strength functions are benchmarked against available RPA codes, and the user has the freedom of choice when selecting the nature of external excitation (from monopole to hexadecapole and more). Some utility programs are also provided that calculate the strength function from the time-dependent output of the dynamic calculations of the Sky3D code.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Computing molecular excited states on a D-Wave quantum annealer

Abstract The possibility of using quantum computers for electronic structure calculations has opened up a promising avenue for computational chemistry. Towards this direction, numerous algorithmic advances have been made in the last five years. The potential of quantum annealers, which are the prototypes of adiabatic quantum computers, is yet to be fully explored. In this work, we demonstrate the use of a D-Wave quantum annealer for the calculation of excited electronic states of molecular systems. These simulations play an important role in a number of areas, such as photovoltaics, semiconductor technology and nanoscience. The excited states are treated using two methods, time-dependent Hartree–Fock (TDHF) and time-dependent density-functional theory (TDDFT), both within a commonly used Tamm–Dancoff approximation (TDA). The resulting TDA eigenvalue equations are solved on a D-Wave quantum annealer using the Quantum Annealer Eigensolver (QAE), developed previously. The method is shown to reproduce a typical basis set convergence on the example $$\hbox {H}_2$$ H 2 molecule and is also applied to several other molecular species. Characteristic properties such as transition dipole moments and oscillator strengths are computed as well. Three potential energy profiles for excited states are computed for $$\hbox {NH}_3$$ NH 3 as a function of the molecular geometry. Similar to previous studies, the accuracy of the method is dependent on the accuracy of the intermediate meta-heuristic software called qbsolv.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Beyond the 3rd moment: a practical study of using lensing convergence CDFs for cosmology with DES Y3

ABSTRACT Widefield surveys probe clustered scalar fields – such as galaxy counts, lensing potential, etc. – which are sensitive to different cosmological and astrophysical processes. Constraining such processes depends on the statistics that summarize the field. We explore the cumulative distribution function (CDF) as a summary of the galaxy lensing convergence field. Using a suite of N-body light-cone simulations, we show the CDFs’ constraining power is modestly better than the second and third moments, as CDFs approximately capture information from all moments. We study the practical aspects of applying CDFs to data, using the Dark Energy Survey (DES Y3) data as an example, and compute the impact of different systematics on the CDFs. The contributions from the point spread function and reduced shear approximation are $\lesssim 1~{{\ \rm per\ cent}}$ of the total signal. Source clustering effects and baryon imprints contribute 1–10 per cent. Enforcing scale cuts to limit systematics-driven biases in parameter constraints degrade these constraints a noticeable amount, and this degradation is similar for the CDFs and the moments. We detect correlations between the observed convergence field and the shape noise field at 13σ. The non-Gaussian correlations in the noise field must be modelled accurately to use the CDFs, or other statistics sensitive to all moments, as a rigorous cosmology tool.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Electronic Properties of Ultra‐Wide Bandgap B x Al 1− x N Computed from First‐Principles Simulations

Abstract Ultra‐wide bandgap (UWBG) materials such as AlN and BN hold great promise for future power electronics due to their exceptional properties. They exhibit large bandgaps, high breakdown fields, high thermal conductivity, and high mechanical strengths. AlN and BN have been extensively researched, however, their alloys, B x Al 1− x N, are much less studied despite their ability to offer tunable properties by adjusting x . In this article, the electronic properties of 17 recently predicted ground states of B x Al 1− x N in the x = 0 − 1 range are predicted using first‐principles density functional theory and many‐body perturbation theory within GW approximation. All the B x Al 1− x N structures are found to be UWBG materials and have bandgaps that vary linearly from that of wurtzite‐phase ( w ) AlN (6.19 eV) to that of w ‐BN (7.47 eV). The bandstructures of B x Al 1− x N show that a direct‐to‐indirect bandgap crossover occurs near x = 0.25. Furthermore, it is found that B x Al 1− x N alloys have much larger dielectric constants than the constituent bulk materials (AlN = 9.3 ɛ 0 or BN = 7.3 ɛ 0 ), with values reaching as high as 12.1 ɛ 0 . These alloys are found to exhibit large dielectric breakdown fields in the range 9–35 MV cm −1 with a linear dependence on x . This work provides the much needed advancement in the understanding of the properties of B x Al 1− x N to aid their application in next‐generation devices.

Milne, Cody L.↗
DOE OSTI2023

Dimensionality reduction using elastic measures

With the recent surge in big data analytics for hyperdimensional data, there is a renewed interest in dimensionality reduction techniques. In order for these methods to improve performance gains and understanding of the underlying data, a proper metric needs to be identified. This step is often overlooked, and metrics are typically chosen without consideration of the underlying geometry of the data. Here, in this paper, we present a method for incorporating elastic metrics into the t-distributed stochastic neighbour embedding (t-SNE) and Uniform Manifold Approximation and Projection (UMAP). We apply our method to functional data, which is uniquely characterized by rotations, parameterization and scale. If these properties are ignored, they can lead to incorrect analysis and poor classification performance. Through our method, we demonstrate improved performance on shape identification tasks for three benchmark data sets (MPEG-7, Car data set and Plane data set of Thankoor), where we achieve 0.77, 0.95 and 1.00 F1 score, respectively.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Sm 2 Ru 3 Sn 5 : A Noncentrosymmetric Cubic Member of the Ln 2 M 3 X 5 Family

An optimized synthetic method is presented for Sm 2 Ru 3 Sn 5 and investigate its physical properties and electronic structure. Sm 2 Ru 3 Sn 5 is prepared by arc-melting stoichiometric ratios of the elements and is confirmed by single crystal and powder X-ray diffraction. An antiferromagnetic transition is observed at T N = 3.8 K. A modified Curie-Weiss fit to the data in the range 50–150 K yields a Curie-Weiss temperature: θ CW = −36.6 K and an effective magnetic moment: μ eff = 0.83 μ B , in agreement with a Sm 3+ oxidation state. Field-dependent magnetization up to H = 7 T at 2 K shows a maximum response of 0.06 μ B , which is significantly lower than the expected Sm 3+ saturation moment (0.71 μ B ). Resistivity measurements indicate metallic behavior, and analysis of the magnetic entropy from the heat capacity reveals a doublet ground state due to crystal electric field splitting. The electronic structure and density of states are calculated with density function theory and further supported by the local density approximation with dynamical mean-field theory. Finally, the experimental and computational results highlight localized Sm 3+ moments and suggest a possible interplay between Ruddelman–Kitel–Kasuya–Yosida and Kondo interactions, positioning Sm 2 Ru 3 Sn 5 as a promising material for studying topology and complex physical phenomena.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗