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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 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Coronene molecules in helium clusters: Quantum and classical studies of energies and configurations

Coronene-doped helium clusters have been studied by means of classical and quantum mechanical (QM) methods using a recently developed He–C{sub 24}H{sub 12} global potential based on the use of optimized atom-bond improved Lennard-Jones functions. Equilibrium energies and geometries at global and local minima for systems with up to 69 He atoms were calculated by means of an evolutive algorithm and a basin-hopping approach and compared with results from path integral Monte Carlo (PIMC) calculations at 2 K. A detailed analysis performed for the smallest sizes shows that the precise localization of the He atoms forming the first solvation layer over the molecular substrate is affected by differences between relative potential minima. The comparison of the PIMC results with the predictions from the classical approaches and with diffusion Monte Carlo results allows to examine the importance of both the QM and thermal effects.

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

Chemical synthesis and characterization of PdTe-Ag{sub 2}Te nanowires heterostructure

Ag{sub 2}Te and Pd doped Ag{sub 2}Te nanowires are synthesized using chemical route. Field Emission Scanning Electron Microscopy (FESEM) shows the presence of nanowires of nearly few micron length and ~ 200 nm diameter. The composition analysis performed using Electron Dispersive Spectroscopy (EDS) shows the presence of almost 1.98 at% palladium. Reitveld refinement of X-ray diffraction (XRD) shows the presence of 0.3 % of PdTe phase in addition to Ag{sub 2}Te in Pd doped Ag{sub 2}Te sample.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Damage-plasticity model of the host rock in a nuclear waste repository

The paper describes damage-plasticity model for the modelling of the host rock environment of a nuclear waste repository. Radioactive Waste Repository Authority in Czech Republic assumes the repository to be in a granite rock mass which exhibit anisotropic behaviour where the strength in tension is lower than in compression. In order to describe this phenomenon, the damage-plasticity model is formulated with the help of the Drucker-Prager yield criterion which can be set to capture the compression behaviour while the tensile stress states is described with the help of scalar isotropic damage model. The concept of damage-plasticity model was implemented in the SIFEL finite element code and consequently, the code was used for the simulation of the Äspö Pillar Stability Experiment (APSE) which was performed in order to determine yielding strength under various conditions in similar granite rocks as in Czech Republic. The results from the performed analysis are presented and discussed in the paper.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2016

Preparation of fine powdered composite for latent heat storage

Application of latent heat storage building envelope systems using phase-change materials represents an attractive method of storing thermal energy and has the advantages of high-energy storage density and the isothermal nature of the storage process. This study deals with a preparation of a new type of powdered phase change composite material for thermal energy storage. The idea of a composite is based upon the impregnation of a natural silicate material by a reasonably priced commercially produced pure phase change material and forming the homogenous composite powdered structure. For the preparation of the composite, vacuum impregnation method is used. The particle size distribution accessed by the laser diffraction apparatus proves that incorporation of the organic phase change material into the structure of inorganic siliceous pozzolana does not lead to the clustering of the particles. The compatibility of the prepared composite is characterized by the Fourier transformation infrared analysis (FTIR). Performed DSC analysis shows potential of the developed composite for thermal energy storage that can be easily incorporated into the cement-based matrix of building materials. Based on the obtained results, application of the developed phase change composite can be considered with a great promise.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Thermal Insulation for a High Temperature Molten Salt Storage Tank in a CSP Plant

A ternary molten chloride has been suggested as a high temperature (550-720 °C) sensible heat storage medium for a two-tank system. An effective thermal insulation is proposed to provide an opportunity for the fabrication of both the hot and cold storage tanks from lower cost metals, e.g. A240-347H, by maintaining the tank wall below 500 °C. To achieve this, the hot storage tank mainly comprises of inner shell (11.4 cm of a refractory brick as liner (KX-99®), 30 cm of insulation brick) and outer metal shell, where 5 cm of frozen layer of PCM800 (NaCl), and 5 cm of ceramic wool fill the annular space between the shells. Another layer of ceramic wool was introduced at the outer side of the metal shell to keep the temperature lower than 60 °C. ANSYS Fluent was used for the numerical study of the cool down behavior of the system during idle period when tank is quarter-filled. The heat transfer modes were considered as radiation and natural convection heat transfer from the hot molten salt at 720 °C, conduction through the solid layers and convection heat transfer from the outer shell to the environment at 15 °C. The results showed that the proposed insulation system including a frozen layer of PCM800 maintains the temperature at the metal wall lower than 500 °C, and lower than 60°C at the outer side of the tank. Apart from the insulation property of the frozen layer of PCM800, it absorbs any leak of hot molten salt, acting as a barrier between salt and the metal shell. The thermal performance analysis provide an insight into the benefits of the multilayer insulation.

41 EE - Solar Energy Technologies Office (EE-4S)↗
DOE OSTI2021

The five line-of-sight neutron time-of-flight (nToF) suite on the National Ignition Facility (NIF)

Measurement of the neutron spectrum from inertial confinement fusion implosions is one of the primary diagnostics of implosion performance. Analysis of the spectrum gives access to quantities such as neutron yield, hot-spot velocity, apparent ion temperature, and compressed fuel ρr through measurement of the down-scatter ratio. On the National Ignition Facility, the neutron time-of-flight suite has been upgraded to include five independent, collimated lines of sight, each comprising a high dynamic range bibenzyl/diphenylacetylene-stilbene scintillator [R. Hatarik et al., Plasma Fusion Res. 9, 4404104 (2014)] and high-speed fused silica Cherenkov detectors [A. S. Moore et al., Rev. Sci. Instrum. 89, 10I120 (2018)].

Moore, A. S. (ORCID:0000000221258882)↗
DOE OSTI2021

The design of a photoionization front experiment using the Z-Machine as a driving source and estimated measurements

Radiation-driven heat fronts are present in the early universe during reionization, the circumstellar medium of supernovae, and in high-energy-density physics experiments. Dedicated experiments to observe and diagnose the behavior of these types of heat fronts can improve our understanding of these phenomena. A simulation study of photoionization fronts using the HELIOS-CR radiation hydrodynamics code provides an experimental design for the Z-Machine at Sandia National Laboratory using a measurement-calibrated input radiation flux to drive the photoionization front. The simulations use detailed atomic physics and non-diffusive radiation transport in 1D to determine an optimal gas pressure of 0.75 atm for an experiment in N gas as well as the effects of increasing the thickness of the window that seals the gas cell. Post-processing of these simulations demonstrates that ratios of atomic rate coefficients place the heat front in a physics regime where photoionization dominates the energy deposition. Here, to see the sensitivity of the simulations to changes in the model and spatial grid, this analysis performed resolution, atomic model detail, and radiation transport angular grid studies showing less than 10% deviation from the nominal model for increased complexity, when possible. An effort to emulate 3D geometric effects on the radiation flux using an artificial attenuation scheme has shown that, even for conservative estimates of the flux, simulations still produce a photoionization front. Estimations of a streaked, visible spectroscopy measurement using SPECT3D showed that line emission measurements are present early in time and that later in time thermal emission should become dominant.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

First principles reactive simulation for equation of state prediction

The high cost of density functional theory (DFT) has hitherto limited the ab initio prediction of the equation of state (EOS). In this article, we employ a combination of large scale computing, advanced simulation techniques, and smart data science strategies to provide an unprecedented ab initio performance analysis of the high explosive pentaerythritol tetranitrate (PETN). Comparison to both experiment and thermochemical predictions reveals important quantitative limitations of DFT for EOS prediction and thus the assessment of high explosives. In particular, we find that DFT predicts the energy of PETN detonation products to be systematically too high relative to the unreacted neat crystalline material, resulting in an underprediction of the detonation velocity, pressure, and temperature at the Chapman–Jouguet state. The energetic bias can be partially accounted for by high-level electronic structure calculations of the product molecules. Furthermore we demonstrate a modeling strategy for mapping chemical composition across a wide parameter space with limited numerical data, the results of which suggest additional molecular species to consider in thermochemical modeling.

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

A perspective on ordered vacancy compound and parent chalcopyrite thin film absorbers for photoelectrochemical water splitting

Chalcopyrites could fill the gap between the low-cost, poor-efficiency single junction metal oxide photoelectrochemical (PEC) water splitting cells and the high efficiency, yet costly III–V tandems. In this Perspective, we first review the key barriers that must be addressed by the community to enable economical chalcopyrite-based PEC water splitting. Then, we highlight how theoretical modeling can be used to identify promising ordered vacancy compound absorbers with improved energetics compared to their chalcopyrite parents. Finally, we describe how advanced spectroscopic analysis performed on chalcopyrite photocathodes after PEC testing uncovered a new passivation layer candidate for prolonged durability.

08 HYDROGEN↗
DOE OSTI2021

NENCI-2021. I. A large benchmark database of non-equilibrium non-covalent interactions emphasizing close intermolecular contacts

In this work, we present NENCI-2021, a benchmark database of ~8000 Non-Equilibirum Non-Covalent Interaction energies for a large and diverse selection of intermolecular complexes of biological and chemical relevance. To meet the growing demand for large and high-quality quantum mechanical data in the chemical sciences, NENCI-2021 starts with the 101 molecular dimers in the widely used S66 and S101 databases and extends the scope of these works by (i) including 40 cation–π and anion–π complexes, a fundamentally important class of non-covalent interactions that are found throughout nature and pose a substantial challenge to theory, and (ii) systematically sampling all 141 intermolecular potential energy surfaces (PESs) by simultaneously varying the intermolecular distance and intermolecular angle in each dimer. Designed with an emphasis on close contacts, the complexes in NENCI-2021 were generated by sampling seven intermolecular distances along each PES (ranging from 0.7× to 1.1× the equilibrium separation) and nine intermolecular angles per distance (five for each ion–π complex), yielding an extensive database of 7763 benchmark intermolecular interaction energies (E int ) obtained at the coupled-cluster with singles, doubles, and perturbative triples/complete basis set [CCSD(T)/CBS] level of theory. The E int values in NENCI-2021 span a total of 225.3 kcal/mol, ranging from -38.5 to +186.8 kcal/mol, with a mean (median) E int value of -1.06 kcal/mol (-2.39 kcal/mol). In addition, a wide range of intermolecular atom-pair distances are also present in NENCI-2021, where close intermolecular contacts involving atoms that are located within the so-called van der Waals envelope are prevalent—these interactions, in particular, pose an enormous challenge for molecular modeling and are observed in many important chemical and biological systems. A detailed symmetry-adapted perturbation theory (SAPT)- based energy decomposition analysis also confirms the diverse and comprehensive nature of the intermolecular binding motifs present in NENCI-2021, which now includes a significant number of primarily induction-bound dimers (e.g., cation–π complexes). NENCI-2021 thus spans all regions of the SAPT ternary diagram, thereby warranting a new four-category classification scheme that includes complexes primarily bound by electrostatics (3499), induction (700), dispersion (1372), or mixtures thereof (2192). A critical error analysis performed on a representative set of intermolecular complexes in NENCI-2021 demonstrates that the E int values provided herein have an average error of ±0.1 kcal/mol, even for complexes with strongly repulsive E int values, and maximum errors of ±0.2–0.3 kcal/mol (i.e., ~±1.0 kJ/mol) for the most challenging cases. For these reasons, we expect that NENCI-2021 will play an important role in the testing, training, and development of next-generation classical and polarizable force fields, density functional theory approximations, wavefunction theory methods, and machine learning based intra- and inter-molecular potentials.

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

Representations and strategies for transferable machine learning improve model performance in chemical discovery

Strategies for machine-learning (ML)-accelerated discovery that are general across material composition spaces are essential, but demonstrations of ML have been primarily limited to narrow composition variations. By addressing the scarcity of data in promising regions of chemical space for challenging targets such as open-shell transition-metal complexes, general representations and transferable ML models that leverage known relationships in existing data will accelerate discovery. Over a large set (~1000) of isovalent transition-metal complexes, we quantify evident relationships for different properties (i.e., spin-splitting and ligand dissociation) between rows of the Periodic Table (i.e., 3d/4d metals and 2p/3p ligands). We demonstrate an extension to the graph-based revised autocorrelation (RAC) representation (i.e., eRAC) that incorporates the group number alongside the nuclear charge heuristic that otherwise overestimates dissimilarity of isovalent complexes. To address the common challenge of discovery in a new space where data are limited, we introduce a transfer learning approach in which we seed models trained on a large amount of data from one row of the Periodic Table with a small number of data points from the additional row. We demonstrate the synergistic value of the eRACs alongside this transfer learning strategy to consistently improve model performance. Analysis of these models highlights how the approach succeeds by reordering the distances between complexes to be more consistent with the Periodic Table, a property we expect to be broadly useful for other material domains.

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

Laser cooling limits in fields with a polarisation gradient of atoms with different recoil energies

Based on the numerical solution of the quantum kinetic equation for the atomic density matrix, which makes it possible to accurately take into account the recoil effects in the interaction of atoms with field photons, we have studied the limits of laser cooling of atoms using closed optical transitions characterised by different recoil parameters (the ratio of the recoil energy to the natural linewidth). It is shown that for optical transitions with an insufficiently small recoil parameter, the polarisation effects, which lead to the possibility of sub-Doppler laser cooling, lose their efficiency and do not ensure an attainment of the temperature below the Doppler limit. The analysis performed allows one to outline the boundaries of the sub-Doppler theory of laser cooling of atoms. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Multi-Fidelity Bayesian Optimization with Gaussian Processes for Double Shell Inertial Confinement Fusion Target Design

Reliable, secure access to energy is a major focus for national security efforts. One potential route to such energy is through fusion reactions in inertial confinement fusion (ICF) experiments. Such experiments are carried out at facilities such as the National Ignition Facility (NIF) in Livermore, California, where high powered lasers are used to compress a DT fuel-containing target to the necessary high temperature, high pressure conditions. These experiments are limited in number, which creates a heavy dependence on high fidelity predictive physics simulations and analysis performed “pre shot,” or before the experiment occurs. Many of these simulations in higher dimensions (2D and 3D) are computationally expensive, so finding optimal simulation-based designs presents its own challenges. In this work, we present our multi-fidelity Bayesian optimization with Gaussian processes (GPs) for ICF double shell targets, where a 1D surrogate model is used to help find a 2D surrogate model, enabling us to find optimal targets in the higher fidelity (2D), while saving computational cost.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Andromeda (M31) optical and infrared disk survey. I. Insights in wide-field near-IR surface photometry

We present wide-field near-infrared J and K{sub s} images of the Andromeda Galaxy (M31) taken with WIRCam at the Canada-France-Hawaii Telescope as part of the Andromeda Optical and Infrared Disk Survey. This data set allows simultaneous observations of resolved stars and near-infrared (NIR) surface brightness across M31's entire bulge and disk (within R = 22 kpc), permitting a direct test of the stellar composition of near-infrared light in a nearby galaxy. Here we develop NIR observation and reduction methods to recover a uniform surface brightness map across the 3° × 1° disk of M31 with 27 WIRCam fields. Two sky-target nodding strategies are tested, and we find that strictly minimizing sky sampling latency cannot improve background subtraction accuracy to better than 2% of the background level due to spatio-temporal variations in the NIR skyglow. We fully describe our WIRCam reduction pipeline and advocate using flats built from night-sky images over a single night, rather than dome flats that do not capture the WIRCam illumination field. Contamination from scattered light and thermal background in sky flats has a negligible effect on the surface brightness shape compared to the stochastic differences in background shape between sky and galaxy disk fields, which are ∼0.3% of the background level. The most dramatic calibration step is the introduction of scalar sky offsets to each image that optimizes surface brightness continuity. Sky offsets reduce the mean surface brightness difference between observation blocks from 1% to <0.1% of the background level, though the absolute background level remains statistically uncertain to 0.15% of the background level. We present our WIRCam reduction pipeline and performance analysis to give specific recommendations for the improvement of NIR wide-field imaging methods.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Validation of Kepler's multiple planet candidates. II. Refined statistical framework and descriptions of systems of special interest

We extend the statistical analysis performed by Lissauer et al. in 2012, which demonstrates that the overwhelming majority of Kepler candidate multiple transiting systems (multis) represents true transiting planets, and we develop therefrom a procedure to validate large numbers of planet candidates in multis as bona fide exoplanets. We show that this statistical framework correctly estimates the abundance of false positives already identified around Kepler targets with multiple sets of transit-like signatures based on their abundance around targets with single sets of transit-like signatures. We estimate the number of multis that represent split systems of one or more planets orbiting each component of a binary star system. We use the high reliability rate for multis to validate more than one dozen particularly interesting multi-planet systems herein. Hundreds of additional multi-planet systems are validated in a companion paper by Rowe et al. We note that few very short period (P < 1.6 days) planets orbit within multiple transiting planet systems and discuss possible reasons for their absence. There also appears to be a shortage of planets with periods exceeding a few months in multis.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

GRAVITATIONAL ENCOUNTERS AND THE EVOLUTION OF GALACTIC NUCLEI. I. METHOD

An algorithm is described for evolving the phase-space density of stars or compact objects around a massive black hole at the center of a galaxy. The technique is based on numerical integration of the Fokker–Planck equation in energy-angular momentum space, f(E, L, t), and includes, for the first time, diffusion coefficients that describe the effects of both random and correlated encounters (“resonant relaxation”), as well as energy loss due to emission of gravitational waves. Destruction or loss of stars into the black hole is treated by means of a detailed boundary-layer analysis. Performance of the algorithm is illustrated by calculating two-dimensional, time-dependent, and steady-state distribution functions and their corresponding loss rates.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Confronting galactic and extragalactic γ-rays observed by Fermi-lat with annihilating dark matter in an inert Higgs doublet model

In this thorough study, we focus on the indirect detection of dark matter (DM) through the examination of unexplained galactic and extragalactic γ-ray signatures for a low-mass DM model. For this purpose, we consider a simple Higgs-portal DM model, namely, the inert Higgs doublet model (IHDM) where the SM is extended with an additional complex SU(2){sub L} doublet scalar. The stability of the DM candidate in this model, i.e., the lightest neutral scalar component of the extra doublet, is ensured by imposing discrete Z{sub 2} symmetry. The reduced-χ{sup 2} analysis using theoretical, experimental, and observational constraints suggests that the best-fit value of DM mass in this model is ∼63.5 GeV. We analyze the anomalous GeV γ-ray excess from the Galactic Center in light of the best-fit IHDM parameters. We further check the consistency of the best-fit IHDM parameters with the Fermi Large Area Telescope (Fermi-LAT) obtained limits on photon flux for 18 Milky Way dwarf spheroidal satellite galaxies (dSphs) known to be mostly dominated by DM. Also, since the γ-ray signal from DM annihilation is assumed to be embedded within the extragalactic γ-ray background (EGB), the theoretical calculations of photon flux for the best-fit parameter point in the IHDM framework are compared with the Fermi-LAT results for diffuse and isotropic EGB for different extragalactic and astrophysical background parametrizations. We show that the low-mass DM in the IHDM framework can satisfactorily account for all of the observed continuum γ-ray fluxes originating from galactic and extragalactic sources. The extensive analysis performed in this work is valid for any Higgs-portal model with DM mass comparable to that considered in this work.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

On hybrid scenarios in KSTAR

We report the status of hybrid scenario experiments in Korea Superconducting Tokamak Advanced Research (KSTAR). The hybrid scenario is defined as stationary discharges with ${\beta _{\rm{N}}}$ $ \geqslant $ 2.4 and ${H_{89}}$ $ \geqslant $ 2.0 at ${q_{95}}$ < 6.5 without or with very mild sawtooth activities in KSTAR. It is being developed towards reactor-relevant conditions. High performance of ${\beta _{\rm{N}}} \lesssim 3.0$, ${H_{89}} \lesssim 2.4$ and G-factor ($ \equiv {\beta _{\rm{N}}}{H_{89}}/q_{95}^2$) $ \lesssim 0.4$6 has been achieved and sustained for $ \gtrsim 40{{\tau }_{\text{E}}}$ at ne/nGW ~ 0.7 with heating power of $ \lesssim $5 MW. Some KSTAR hybrid discharges exhibit a unique feature of a slow transition from conventional H-mode to hybrid mode after the third neutral beam injection. The reason for the confinement enhancement is extensively studied in this transition period of a representative discharge exhibiting a common feature of KSTAR hybrid scenarios. 0D performance analysis with magnetohydrodynamic activities, 1D kinetic profile dynamics, power balance analysis, linear gyro-kinetic analysis and edge pedestal stability analysis were conducted. The enhancement is thought to be from both the core and the pedestal. The improvement in the core region of the ion energy channel is observed from the linear gyro-kinetic analysis considering the electromagnetic, the fast ion, the Shafranov shift, ${\it{\omega }_{E \times B}}$, and the magnetic shear effect. The electromagnetic finite $\beta $ stabilisation plays a role in the inner core region at ${\rho _{\rm{tor}}}\sim0.35$ together with the fast ion effect. The alpha stabilisation effect is also found at ${\rho _{\rm{tor}}}\sim0.5$. ${\omega _{E \times B}}$, which could reduce the linear growth of the ion temperature gradient mode in the outer core region at ${\rho _{\rm{tor}}}\sim0.5 - 0.7$ with the highest contribution from the toroidal rotation. Furthermore, regarding the improvement in the pedestal, Shafranov shift broadens the stability boundary of the pedestal in support of the diamagnetic effect. The pedestal height and width could be reproduced by the EPED model, while a realistic current profile is used to calculate the internal inductance for Shafranov shift. Based on these findings, a comprehensive confinement enhancement mechanism has been proposed by considering the core-edge interplay.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗