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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

The DESI One-Percent Survey: Modelling the clustering and halo occupation of all four DESI tracers with U CHUU

We present results from a set of mock lightcones for the DESI One-Percent Survey, created from the UCHUU simulation. This 8 h −3 Gpc 3 N-body simulation comprises 2.1 trillion particles and provides high-resolution dark matter (sub)haloes in the framework of the Planck-based ΛCDM cosmology. Employing the subhalo abundance matching (SHAM) technique, we populated the UCHUU (sub)haloes with all four DESI tracers – Bright Galaxy Survey (BGS), luminous red galaxies (LRGs), emission line galaxies (ELGs), and quasars (QSOs) – to z = 2.1. Our method accounts for redshift evolution as well as the clustering dependence on luminosity and stellar mass. The two-point clustering statistics of the DESI One-Percent Survey generally agree with predictions from UCHUU across scales ranging from 0.3 h −1 Mpc to 100 h −1 Mpc for the BGS and across scales ranging from 5 h −1 Mpc to 100 h −1 Mpc for the other tracers. We observed some differences in clustering statistics that can be attributed to incompleteness of the massive end of the stellar mass function of LRGs, our use of a simplified galaxy-halo connection model for ELGs and QSOs, and cosmic variance. We find that at the high precision of UCHUU, the shape of the halo occupation distribution (HOD) of the BGS and LRG samples is smaller bias values, likely due to cosmic variance. The bias dependence on absolute magnitude, stellar mass, and redshift aligns with that of previous surveys. These results provide DESI with tools to generate high-fidelity lightcones for the remainder of the survey and enhance our understanding of the galaxy-halo connection.

cosmology↗
DOE OSTI2025

Beyond real: alternative unitary cluster Jastrow models for molecular electronic structure calculations on near-term quantum computers

Near-term quantum devices require wavefunction ansätze that are expressive while also of shallow circuit depth in order to both accurately and efficiently simulate molecular electronic structure. While the unitary coupled cluster ansatz (e.g., UCCSD) has become a standard, the high gate count associated with the implementation of this limits its feasibility on noisy intermediate-scale quantum (NISQ) hardware. k -Fold unitary cluster Jastrow (uCJ) ansätze mitigate this challenge by providing O( kN 2 ) circuit scaling and favorable linear depth circuit implementation. Previous work has focused on the real orbitalrotation (Re-uCJ) variant of uCJ, which allows an exact (Trotter-free) implementation. Here we extend and generalize the k -fold uCJ framework by introducing two new variants, Im-uCJ and g-uCJ, which incorporate imaginary and fully complex orbital rotation operators, respectively. Similar to Re-uCJ, both of the new variants achieve quadratic gate-count scaling. Our results focus on the simplest k = 1 model, and show that the uCJ models frequently maintain energy errors within chemical accuracy (∼1 kcal mol −1 ). Both g-uCJ and Im-uCJ are more expressive in terms of capturing electron correlation and are also more accurate than the earlier Re-uCJ ansatz. We further show that Im-uCJ and g-uCJ circuits can also be implemented exactly, without any Trotter decomposition. Numerical tests using k = 1 on H 2 , H 3 + , Be 2 , C 2 H 4 , C 2 H 6 and C 6 H 6 in various basis sets confirm the practical feasibility of these shallow Jastrow-based ansätze for applications on near-term quantum hardware.

Tkachenko, Nikolay V. [University of California, B↗
DOE OSTI2012

Driving photochemistry by clustering: The ICl-Xe case

We present slice imaging data demonstrating the influence of clustering on the photodissociation dynamics of a diatomic molecule: iodine monochloride (ICl) was dissociated at 235 nm in He and Xe seed gasses, probing both Cl and I photofragment energy and angular distributions. We observe that the kinetic energy releases of both Cl and I fragments change from He to Xe seeding. For Cl fragments, the seeding in Xe increases the kinetic energy release of some Cl fragments with a narrow kinetic energy distribution, and leads to some fragments with rather broad statistical distribution falling off exponentially from near-zero energies up to about 2.5 eV. Iodine fragment distribution changes even more dramatically from He to Xe seeding: sharp features essentially disappear and a broad distribution arises reaching to about 2.5 eV. Both these observations are rationalized by a simple qualitative cluster model assuming ICl dissociation inside larger xenon clusters and 'on surface' of smaller Xe species.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

( N N)-body dynamics of intermediate mass-ratio inspirals in star clusters

The intermediate mass-ratio inspiral of a stellar compact remnant into an intermediate-mass black hole (IMBH) can produce a gravitational wave (GW) signal that is potentially detectable by current ground-based GW detectors (e.g., Advanced LIGO) as well as by planned space-based interferometers (e.g., eLISA). Here, we present results from a direct integration of the post-Newtonian N-body equations of motion describing stellar clusters containing an IMBH and a population of stellar-mass black holes (BHs) and solar-mass stars. We take particular care to simulate the dynamics closest to the IMBH, including post-Newtonian effects up to an order of 2.5. Our simulations show that the IMBH readily forms a binary with a BH companion. This binary is gradually hardened by transient three-body or four-body encounters, leading to frequent substitutions of the BH companion, while the binary’s eccentricity experiences large-amplitude oscillations due to the Lidov–Kozai resonance. We also demonstrate suppression of these resonances by the relativistic precession of the binary orbit. We find an intermediate mass-ratio inspiral in 1 of the 12 cluster models we evolved for ∼100 Myr. This cluster hosts a 100M{sub ⊙} IMBH embedded in a population of 32 10M{sub ⊙} BH and 32,000 1M{sub ⊙} stars. At the end of the simulation, after ∼100 Myr of evolution, the IMBH merges with a BH companion. The IMBH–BH binary inspiral starts in the eLISA frequency window (≳1 mHz) when the binary reaches an eccentricity 1−e≃10{sup −3}. After ≃10{sup 5} yr the binary moves into the LIGO frequency band with a negligible eccentricity. We comment on the implications for GW searches, with a possible detection within the next decade.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Enabling Efficient and Accurate Computational Studies of MOF Reactivity via QM/MM and QM/QM Methods

Electronic structure calculations can provide unique insight into metal–organic framework (MOF) reactivity and defect formation. Such calculations can be broadly categorized as utilizing either periodic or cluster models, each with their respective advantages and disadvantages. In the present study, we demonstrate how multiscale methods can leverage the advantages of both approaches to enable high levels of accuracy and computational efficiency in studies of MOF reactivity. Using defect formation in a zeolitic imidazolate framework (ZIF) as a prototypical example, we benchmark a quantum mechanics/molecular mechanics (QM/MM) scheme that enables highly efficient cluster-based calculations on MOFs. We demonstrate the importance of correctly accounting for the influence of both dative bond cleavage in the QM cluster and long-range mechanical coupling to the bulk to achieving accurate QM/MM studies of MOFs. We subsequently leverage these cluster models in a QM/QM scheme that goes beyond standard DFT to yield “gold-standard” correlated wave function results on MOFs at modest computational cost. Crucially, we find several cases in which the incorporation of these correlated corrections yields qualitatively important corrections over conventional DFT values.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Quantifying local exciton, charge resonance, and multiexciton character in correlated wave functions of multichromophoric systems

A new method for quantifying the contributions of local excitation, charge resonance, and multiexciton configurations in correlated wave functions of multichromophoric systems is presented. The approach relies on fragment-localized orbitals and employs spin correlators. Its utility is illustrated by calculations on model clusters of hydrogen, ethylene, and tetracene molecules using adiabatic restricted-active-space configuration interaction wave functions. In addition to the wave function analysis, this approach provides a basis for a simple state-specific energy correction accounting for insufficient description of electron correlation. The decomposition scheme also allows one to compute energies of the diabatic states of the local excitonic, charge-resonance, and multi-excitonic character. The new method provides insight into electronic structure of multichromophoric systems and delivers valuable reference data for validating excitonic models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Modeling defect cluster evolution in irradiated structural materials: Focus on comparing to high-resolution experimental characterization studies

Exposure of metallic structural materials to irradiation environments results in significant microstructural evolution, property changes, and performance degradation, which limits the extended operation of current generation light water reactors and restricts the design of advanced fission and fusion reactors. Further, it is well recognized that these irradiation effects are a classic example of inherently multiscale phenomena and that the mix of radiation-induced features formed and the corresponding property degradation depend on a wide range of material and irradiation variables. This inherently multiscale evolution emphasizes the importance of closely integrating models with high-resolution experimental characterization of the evolving radiation-damaged microstructure. Lastly, this article provides a review of recent models of the defect microstructure evolution in irradiated body-centered cubic materials, which provide good agreement with experimental measurements, and presents some outstanding challenges, which will require coordinated high-resolution characterization and modeling to resolve.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2013

Study on glass-forming ability and hydrogen storage properties of amorphous Mg{sub 60}Ni{sub 30}La{sub 10−x}Co{sub x} (x = 0, 4) alloys

Mg{sub 60}Ni{sub 30}La{sub 10−x}Co{sub x} (x = 0, 4) amorphous alloys were prepared by rapid solidification, using a melt-spinning technique. X-ray diffraction and differential scanning calorimetry analysis were employed to measure their microstructure, thermal stability and glass-forming ability, and hydrogen storage properties were studied by means of PCTPro2000. Based on differential scanning calorimetry results, their glass-forming ability and thermal stability were investigated by Kissinger method, Lasocka curves and atomic cluster model, respectively. The results indicate that glass-forming ability, thermal properties and hydrogen storage properties in the Mg-rich corner of Mg–Ni–La–Co system alloys were enhanced by Co substitution for La. It can be found that the smaller activation energy (ΔΕ) and frequency factor (υ{sub 0}), the bigger value of B (glass transition point in Lasocka curves), and higher glass-forming ability of Mg–Ni–La–Co alloys would be followed. In addition, atomic structure parameter (λ), deduced from atomic cluster model is valuable in the design of Mg–Ni–La–Co system alloys with good glass-forming ability. With an increase of Co content from 0 to 4, the hydrogen desorption capacity within 4000 s rises from 2.25 to 2.85 wt.% at 573 K. - Highlights: • Amorphous Mg{sub 60}Ni{sub 30}La{sub 10−x}Co{sub x} (x = 0 and 4) alloys were produced by melt spinning. • The GFA and hydrogen storage properties were enhanced by Co substitution for La. • With an increase of Co content, the hydrogen desorption capacity rises at 573 K.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Constraining ALP-photon coupling using galaxy clusters

We study photon-ALP conversion by resonance effects in the magnetized plasma of galaxy clusters and compare the predicted distortion of the cosmic microwave background spectrum in the direction of such objects to measurements of the thermal Sunyaev-Zeldovich effect. Using galaxy cluster models based on current knowledge, we obtain upper limits on the photon-ALP coupling constant g of ≲O(10{sup −11} GeV{sup −1}). The constraints apply to the mass range of 2⋅10{sup −14} eV ≲m{sub ALP}≲3⋅10{sup −12} eV in which resonant photon-ALP conversions can occur. These limits are slightly stronger than current limits, and furthermore provide an independent constraint. We find that a next generation PRISM-like experiment would allow limits down to g≈O(10{sup −14} GeV{sup −1}), two orders of magnitude stronger than the currently strongest limits in this mass range.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1994

Geometry and Unoccupied Electronic States of Ba and BaO on W(001)

A study aimed at understanding the geometrical and electronic properties of barium and oxygen coadsorbed on the tungsten(001) surface has been carried out by means of work-function measurements (Delta-phi), Auger-electron spectroscopy, low-energy electron diffraction, inverse photoelectron spectroscopy, and relativistic-electronic-structure calculations. A report of the experimental measurements and a comparison with theoretical results from embedded-cluster-model calculations are presented. Our experimental studies show that the work function of the W(001) surface (phi = 4.63 eV) is lowered to approximately 2.3-2.4 eV by coadsorption of 1 ML of Ba and O regardless of the order of deposition of these two species. The technique of IPS in the isochromat mode was used to determine the unoccupied electronic-energy band structure for ordered c (2 X 2) Ba and O layers on W(001). Several spectral features are observed above the Fermi level (E(F)), which we assign to transitions into Ba and W d-states. The measured two-dimensional electronic band structure is independent of the order of Ba and O deposition. Using embedded-cluster-model calculations, we investigated two possible adsorption configurations of an ordered c(2 X 2) adlayer of Ba and O on W(001): 'tilted,' where Ba and O are placed on alternate fourfold-hollow sites, and 'upright,' where the adsorbed atoms lay above the same site with Ba outer-most. The calculated densities of states for the tilted geometry show distinct peaks above E(F) originating from Ba and W d-orbitals and are in good agreement with the experimental results.

Lamouri, A.↗
DOE OSTI2019

Dark Energy Survey year 1 results: Constraints on extended cosmological models from galaxy clustering and weak lensing

We present constraints on extensions of the minimal cosmological models dominated by dark matter and dark energy, Lambda CDM and wCDM, by using a combined analysis of galaxy clustering and weak gravitational lensing from the first-year data of the Dark Energy Survey (DES Y1) in combination with external data. We consider four extensions of the minimal dark energy-dominated scenarios: (1) nonzero curvature Omega(k), (2) number of relativistic species N-eff different from the standard value of 3.046, (3) time-varying equation-of-state of dark energy described by the parameters w(0) and w(a) (alternatively quoted by the values at the pivot redshift, w(p), and w(a)), and (4) modified gravity described by the parameters is mu(0) and Sigma(0) that modify the metric potentials. We also consider external information from Planck cosmic microwave background measurements; baryon acoustic oscillation measurements from SDSS, 6dF, and BOSS; redshift-space distortion measurements from BOSS; and type Ia supernova information from the Pantheon compilation of datasets. Constraints on curvature and the number of relativistic species are dominated by the external data; when these are combined with DES Y1, we find Omega(k) = 0.0020(-0.0032)(+0.0037) at the 68% confidence level, and the upper limit N-eff < 3.28(3.55) at 68% (95%) confidence, assuming a hard prior N-eff > 3.0. For the time-varying equation-of-state, we find the pivot value (w(p), w(a)) = (-0.91(-0.23)(+0.19), -0.57(-1.11)(+0.93)) at pivot redshift z(p )= 0.27 from DES alone, and (w(p), w(a)) = (-1.01(-0.04)(+0.04), -0.28(-0.48)(+0.37)) at z(p) = 0.20 from DES Y1 combined with external data; in either case we find no evidence for the temporal variation of the equation of state. For modified gravity, we find the present-day value of the relevant parameters to be Sigma(0) = 0.43(-)(0.29)(+0.28) from DES Y1 alone, and (Sigma(0), mu(0)) = (0.06(-0.07)(+0.08), -0.11(-0.46)(+0.42)) from DES Y1 combined with external data. These modified-gravity constraints are consistent with predictions from general relativity.

Abbott, T. M. C.↗
DOE OSTI2017

Low-rank factorization of electron integral tensors and its application in electronic structure theory

In this letter, we introduce the reverse Cuthill-McKee (RCM) algorithm, which is often used for the bandwidth reduction of sparse tensors, to transform the two-electron integral tensors to their block diagonal forms. By further applying the pivoted Cholesky decomposition (CD) on each of the diagonal blocks, we are able to represent the high-dimensional two-electron integral tensors in terms of permutation matrices and low-rank Cholesky vectors. This representation facilitates the low-rank factorization of the high-dimensional tensor contractions that are usually encountered in post-Hartree-Fock calculations. In this letter, we discuss the second-order Møller-Plesset (MP2) method and linear coupled- cluster model with doubles (L-CCD) as two simple examples to demonstrate the efficiency of the RCM-CD technique in representing two-electron integrals in a compact form.

electronic structure theory↗
DOE OSTI2021

Spin dynamics in the skyrmion-host lacunar spinel GaV 4 S 8

Here in the lacunar spinel GaV 4 S 8 , the interplay of spin, charge, and orbital degrees of freedom produces a rich phase diagram that includes an unusual Néel-type skyrmion phase composed of molecular spins. To provide insight into the interactions underlying this complex phase diagram, we study the spin excitations in GaV 4 S 8 through inelastic neutron scattering measurements on polycrystalline and single crystal samples. Using linear spin wave theory, we describe the spin wave excitations using a model where V 4 clusters decorate an fcc lattice. The effective cluster model includes a ferromagnetic interaction and a weaker antisymmetric Dzyaloshinskii-Moriya interaction between the neighboring molecular spins. Our work clarifies the spin interactions in GaV 4 S 8 and supports the picture of interacting molecular clusters.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Theoretical constraints on the effects of added cations on clumped, oxygen, and carbon isotope signatures of dissolved inorganic carbon species and minerals

Carbonate clumped isotope thermometry has emerged as a useful tool for the reconstruction of precipitation temperatures for minerals from surface and subsurface environments. Few studies have examined the impact of variable solution chemistry and mineral chemistry on clumping. Therefore, we used theoretical calculations to predict the impact of the presence of cations in a solution on the equilibrium clumped, oxygen ( 18 O/ 16 O and 17 O/ 16 O, θ and κ), and carbon isotopic ( 13 C/ 12 C) compositions of dissolved inorganic carbon species (DIC), and the impact of cation type and stoichiometry on carbonate mineral composition within the calcite-dolomite-magnesite solid solution. We examined the impact of the presence of Mg 2+ , K + , Na + , and Ca 2+ on equilibrium Δ 63 values of carbonate ion groups in DIC species and the composite DIC pool using the B3LYP/6-311++G(2d, 2p) model. We developed new cluster models for dolomite, magnesite, and high-magnesium calcite (Ca 0.83 Mg 0.17 )CO 3 and (Ca 0.67 Mg 0.33 )CO 3 ) and examined the effect of extraneous cations substituted into the crystal lattices of the carbonate minerals. We find the presence of added cations in the DIC pool increases equilibrium Δ 63 values slightly, depending upon their solution concentrations. For the cations examined, the identity of the added cation does not seem to be significant. Cumulative effects may account for small-scale differences (<0.02‰) but are unlikely to be substantial unless cation/anion association and ion pairing are important in the solution that carbonates are growing from. We also find that at a given temperature, stoichiometric dolomite and magnesite Δ 63 values are similar to calcite and less than aragonite. Surprisingly, substitution of an extraneous cation into a carbonate mineral (e.g., as observed in high-magnesium calcite) generally lowered Δ 63 by a slight amount, which suggests that high and low-magnesian calcites may have resolvable differences in equilibrium clumped isotope signatures, potentially providing an explanation for observations of different Δ 47 values in slow-growing minerals. These results imply the cationic composition of the solution may be a minor factor that should be considered for crystals that rapidly grow from solution, and that cationic substitution into carbonate mineral lattices will influence equilibrium compositions of carbonate minerals. Solution chemistry effects on mineral composition are likely to be observed at high growth rates. In contrast, equilibrium isotope compositions arising from cationic substitution in minerals, such as differences between high-Mg calcite and low-Mg calcite, or high-Mg calcite and dolomite, would likely be observed at slow growth rates.

58 GEOSCIENCES↗
DOE OSTI2015

Pathways for oxygen-isotope exchange in two model oxide clusters

Studies of oxygen-isotope-exchanges in two classes of polyoxoions have uncovered some similarities in reaction steps that are also consistent with mineral-dissolution studies. Here, the molecules were polyoxocations of Group 13 and polyoxoanions of Group 5, and the work was motivated by a desire to understand the dissolution of oxide minerals at the molecular scale. Experimentally, oxygen-isotope-exchange rates are found to be intensely sensitive to single-atom substitutions in the structures, even at sites that are otherwise inert. Exchange rates for different structural oxygen sites span several orders of magnitude, yet most oxygens within a molecule exhibit similar pH dependencies to isotopic exchange and these seem to reflect an average proton affinity of the ion. Single-atom substitutions have a dramatic affect on both the pH dependences of oxygen-isotope-exchanges and the overall reactivity of oxygen sites. Molecular dynamic and electronic-structure calculations identify similar steps in the pathways for exchange – (i) solvation forces cause a near-surface metal to detach from an underlying overbonded oxygen. (ii) This newly undercoordinated metal adds an isotopically normal oxygen as either a water, a hydronium ion or an hydroxide ion. (iii) Protons transfer from these adducts to more basic oxygens in the metastable structure. (iv) The metastability is longlived but access to the metastable state depends on the composition and symmetry of the starting structure, which is why single-atom substitutions are so important. (v) Within the metastable structure, oxygens shuffle positions and the metastable state collapses back into a more stable form. Pathways to form these metastable structures depend on the symmetry and composition of the starting geometry, which probably can't be adequately constrained for meaningful simulation at mineral surfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗