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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 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Automated map sharpening by maximization of detail and connectivity

An algorithm for automatic map sharpening is presented that is based on optimization of the detail and connectivity of the sharpened map. The detail in the map is reflected in the surface area of an iso-contour surface that contains a fixed fraction of the volume of the map, where a map with high level of detail has a high surface area. The connectivity of the sharpened map is reflected in the number of connected regions defined by the same iso-contour surfaces, where a map with high connectivity has a small number of connected regions. By combining these two measures in a metric termed the `adjusted surface area', map quality can be evaluated in an automated fashion. This metric was used to choose optimal map-sharpening parameters without reference to a model or other interpretations of the map. Map sharpening by optimization of the adjusted surface area can be carried out for a map as a whole or it can be carried out locally, yielding a locally sharpened map. To evaluate the performance of various approaches, a simple metric based on map–model correlation that can reproduce visual choices of optimally sharpened maps was used. The map–model correlation is calculated using a model with B factors (atomic displacement factors; ADPs) set to zero. This model-based metric was used to evaluate map sharpening and to evaluate map-sharpening approaches, and it was found that optimization of the adjusted surface area can be an effective tool for map sharpening.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1987

Hydrogen Balmer alpha intensity distributions and line profiles from multiple scattering theory using realistic geocoronal models

The H Balmer alpha nightglow is investigated by using Monte Carlo models of asymmetric geocoronal atomic hydrogen distributions as input to a radiative transfer model of solar Lyman-beta radiation in the thermosphere and atmosphere. It is shown that it is essential to include multiple scattering of Lyman-beta radiation in the interpretation of Balmer alpha airglow data. Observations of diurnal variation in the Balmer alpha airglow showing slightly greater intensities in the morning relative to evening are consistent with theory. No evidence is found for anything other than a single sinusoidal diurnal variation of exobase density. Dramatic changes in effective temperature derived from the observed Balmer alpha line profiles are expected on the basis of changing illumination conditions in the thermosphere and exosphere as different regions of the sky are scanned.

Anderson, D. E., Jr.↗
NASA NTRS1990

Nonequilibrium radiation and chemistry models for aerocapture vehicle flowfields

The primary tasks during January 1990 to June 1990 have been the development and evaluation of various electron and electron-electronic energy equation models, the continued development of improved nonequilibrium radiation models for molecules and atoms, and the continued development and investigation of precursor models and their effects. In addition, work was initiated to develop a vibrational model for the viscous shock layer (VSL) nonequilibrium chemistry blunt body engineering code. Also, an effort was started associated with the effects of including carbon species, say from an ablator, in the flowfield.

Carlson, Leland A.↗
DOE OSTI2019

Non-Wiener Dynamics of Open Systems for Nonzero Number Density of Surrounding Photons

We propose a collective decay model for a localized ensemble of identical atoms in a vacuum broadband electromagnetic field with a nonzero photon number density considering second-order terms in the atom–field interaction constant. The model is based on the stochastic differential equation for the evolution operator for the atomic ensemble and surroundings, which is controlled by the main quantum random processes and independent classical Wiener processes. It is shown that in some cases, nonzero photon number density does not influence the suppression of collective emission of atoms, and its existence is manifested as an additional mechanism of redistribution of atoms over collective sublevels.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Atomic layer deposition in porous electrodes: A pore-scale modeling study

Coating porous electrodes of Li-ion batteries with functional materials by atomic layer deposition (ALD) can enhance their capacity stability. Because of the complex microstructure of the porous electrodes, predicting the required exposure time of the precursors for achieving a desired coating and the coating characteristics for a given exposure time remains difficult. Here, a three-dimensional (3D) pore-scale lattice Boltzmann model is developed to investigate the reactive transport processes during the ALD of reconstructed electrodes and to assess the accuracy of one-dimensional (1D) mean-field models. The effects of the hierarchical structure of pores and their connectivity on the coating process of ALD are investigated and the detailed coating characteristics in the electrodes are resolved. Electrodes with smaller pore sizes requires a longer exposure time to achieve full coating. At the same depth within an electrode, the smaller pores are coated more slowly than the wider pores (especially at high Damkohler numbers) and the coating speed of well-connected pores are faster than that of poorly connected pores. Furthermore, simulations also reveal that the 1D mean-field model can capture the average coating characteristics reasonably well when pores in the electrodes are well connected but may perform poorly if the pores are poorly connected.

25 ENERGY STORAGE↗
DOE OSTI2018

Thermodynamic and Transport Properties of Beryllium Vapor in the Supercritical Fluid State

The thermal and caloric equations of state, composition, and conductivity of a supercritical beryllium vapor are calculated using the earlier proposed “3+” chemical model, which incorporates atoms, electrons, ions, and electron jellium with allowance for interatomic and intercharge interactions. The introduction of an electron jellium makes it possible to describe the pressure-induced ionization and explain the increase in the conductivity of beryllium vapor under compression. The cohesive bond of atoms caused by the electron jellium compensates for interactions when calculating the composition and reduces the effect of intercharge interactions on the equation of state. The parameters of the beryllium critical point and the applicability domain of the model are discussed.

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

Static and dynamic polarizability for C{sup 2+} in Rydberg states

This work presents results from a non-perturbative calculation of dynamic polarizability of C III ions in 1s{sup 2}2sns ({sup 1}S{sup e}) Rydberg states. We employ a two-state model for dressed atomic states to investigate the effect of the frequency-dependent polarizability of optically dressed 1s{sup 2}2sns({sup 1}S{sup e}) states (n = 5 − 12) on transitions to nearby states (1s{sup 2}2pns({sup 1}P{sub 1}{sup o})). Our model calculation results indicate that the resonance structure of the polarizabilities is entirely captured by the transition terms whereas the free electron polarizability only provides a smooth background. The resonance structure is evident in the plots and the widths increase with increasing principal quantum number. This work refers to highly excited 1s{sup 2}2sns ({sup 1}S) Rydberg states, embedded in the electric dipole field of the 2s – 2p core transition in Li-like C{sup 3+} ion. The contributions of the individual transitions to the static polarizabilities of these Rydberg states are obtained from the use of the sum-over-state method. To this aim, both the C{sup 2+} ground state and the C{sup 3+} target state energies have been carefully calculated based on the configuration interactions method implemented in the General-purpose Relativistic Atomic Structure Package. Agreement is reasonably good with existing data wherever available. These results are believed to be the first such values for this system and will be important for ionic spectroscopy and plasma diagnostics.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Dendrite Growth Morphology Modeling in Liquid and Solid Electrolytes

The main goal of this project is to develop a multi-scale modeling approach that connects micron-scale phase-field models and atomic-scale density functional theory (DFT)-based simulations via parameter- and relationship-passing in order to predict Li-metal dendrite morphology evolution, in both liquid and solid electrolytes. The key hypothesis of the DFT-informed phase-field multiscale modeling approach is that it can capture the electrochemical-mechanical driving forces and incorporate the roles of nano-meter-thin solid electrolyte interphase (SEI) in liquid electrolytes as well as of the microstructures of micro-meter-thick solid electrolytes (SEs) for all-solid-state batteries. In this project, we have formulated and implemented phase-field models to incorporate the electrochemical driving forces in liquid electrolytes and then incorporate mechanical driving forces to simulate dendrite growth in solid electrolytes with resolved microstructures. We have implemented two treatments for the SEI: an explicit model to include the microstructure of the SE or SEI in the phase field model and an implicit model to simulate the impact of nano-meter thick SEI in liquid electrolytes by varying the electrode/electrolyte interfacial properties. The key interfacial properties, including the electronic and ionic transport properties, the charge transfer reaction kinetics, and mechanical properties, were computed by DFT-based calculations. At the DFT-based model, one key advancement is to directly predict the charge transfer reaction kinetics at a complex Li/SEI/electrolyte interface by linking DFT with density functional tight binding (DFTB) calculations. As the main accomplishments, we have demonstrated two successful predictions in both solid electrolyte and liquid electrolyte based on this multiscale approach. The predicted intergranular Li dendrite growth in LLZO revealed the importance of trapped electrons at internal interfaces in the microstructure of LLZO. The predicted electroplating morphology of mossy Li and faceted Mg agreed well with experiments. The insights provided by the multiscale model and the model enabled electrolyte and SEI design will accelerate the development of Li-metal electrode for high energy density batteries, that meet DOE’s target on cell density (>350 Wh/kg) and cost below $100/kWhuse for EV applications.

25 ENERGY STORAGE↗
NASA NTRS1993

Atomic data for a five-configuration model of Fe XIV

Collision strengths calculated in the distorted wave approximation are presented for electron excitation of Fe XIV at incident energies of 10, 20 and 30 Rydbergs. Configurations 3s(2)3p, 3s3p(2), 3s(2)3d, 3p(3), and 3s3p3d are included, comprising 40 levels, and wave function mixing coefficients are tabulated. Radiative transition rates are given for the same model using the Superstructure program.

Bhatia, A. K.↗
DOE OSTI2015

Underlying theory of a model for the Renner–Teller effect in tetra-atomic molecules: X{sup 2}Π{sub u} electronic state of C{sub 2}H{sub 2}{sup +}

In the present study, we prove the plausibility of a simple model for the Renner–Teller effect in tetra-atomic molecules with linear equilibrium geometry by ab initio calculations of the electronic energy surfaces and non-adiabatic matrix elements for the X{sup 2}Π{sub u} state of C{sub 2}H{sub 2}{sup +}. This phenomenon is considered as a combination of the usual Renner–Teller effect, appearing in triatomic species, and a kind of the Jahn–Teller effect, similar to the original one arising in highly symmetric molecules. Only four parameters (plus the spin–orbit constant, if the spin effects are taken into account), which can be extracted from ab initio calculations carried out at five appropriate (planar) molecular geometries, are sufficient for building up the Hamiltonian matrix whose diagonalization results in the complete low-energy (bending) vibronic spectrum. The main result of the present study is the proof that the diabatization scheme, hidden beneath the apparent simplicity of the model, can safely be carried out, at small-amplitude bending vibrations, without cumbersome computation of non-adiabatic matrix elements at large number of molecular geometries.

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

Parallel algorithms for hyperdynamics and local hyperdynamics

Hyperdynamics (HD) is a method for accelerating the timescale of standard molecular dynamics (MD). It can be used for simulations of systems with an energy potential landscape that is a collection of basins, separated by barriers, where transitions between basins are infrequent. HD enables the system to escape from a basin more quickly while enabling a statistically accurate renormalization of the simulation time, thus effectively boosting the timescale of the simulation. In [Kim, Perez, Voter, J Chem Phys, 139:144110, 2013)1, a local version of HD was formulated, which exploits the intrinsic locality characteristic typical of most systems to mitigate the poor scaling properties of standard HD as the system size is increased. In this paper, we discuss how both HD and local HD can be formulated to run efficiently in parallel. We have implemented these ideas in the LAMMPS MD code, which means HD can be used with any interatomic potential LAMMPS supports. Together, these parallel methods allow simulations of any size to achieve the time acceleration offered by HD (which can be orders of magnitude), at a cost 3-5x that of standard MD. As examples, we performed two simulations of a million-atom system to model the diffusion and clustering of Pt adatoms on a large patch of Pt(100) surface for 80 and 160 μs.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Model-independent measurement of the charge density distribution along an Fe atom probe needle using off-axis electron holography without mean inner potential effects

The one-dimensional charge density distribution along an electrically biased Fe atom probe needle is measured using a model-independent approach based on off-axis electron holography in the transmission electron microscope. Both the mean inner potential and the magnetic contribution to the phase shift are subtracted by taking differences between electron-optical phase images recorded with different voltages applied to the needle. The measured one-dimensional charge density distribution along the needle is compared with a similar result obtained using model-based fitting of the phase shift surrounding the needle. On the assumption of cylindrical symmetry, it is then used to infer the three-dimensional electric field and electrostatic potential around the needle with ∼10 nm spatial resolution, without needing to consider either the influence of the perturbed reference wave or the extension of the projected potential outside the field of view of the electron hologram. The present study illustrates how a model-independent approach can be used to measure local variations in charge density in a material using electron holography in the presence of additional contributions to the phase, such as those arising from changes in mean inner potential and specimen thickness.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Beyond Idealized Models of Nanoscale Metal Hydrides for Hydrogen Storage

Metal hydrides are attractive for compact, low-pressure hydrogen storage, yet a foundational understanding of factors governing their thermodynamics and kinetics is still lacking. Predictive modeling from the atomic to the microstructural scale plays a critical role in addressing these gaps, particularly for nanoscale materials, which promise improved performance but are difficult to probe. In this paper, we summarize strategies being developed within the Hydrogen Materials—Advanced Research Consortium (HyMARC) for going beyond conventional models to incorporate more complex physics, more realistic structures, and better approximation of operation conditions in simulations of nanoscale metal hydrides. We highlight four beyond-ideal factors that influence predicted performance: (1) surface anharmonic dynamics, (2) interface and surface energy penalties, (3) mechanical stress under confinement, and (4) the presence of native surface oxide. Approaches for addressing these factors are demonstrated on model materials representative of high-capacity hydrogen storage systems, and implications for understanding performance under operating conditions are discussed.

08 HYDROGEN↗
DOE OSTI2013

L1448-MM OBSERVATIONS BY THE HERSCHEL KEY PROGRAM, ''DUST, ICE, AND GAS IN TIME'' (DIGIT)

We present Herschel/Photodetector Array Camera and Spectrometer (PACS) observations of L1448-MM, a Class 0 protostar with a prominent outflow. Numerous emission lines are detected at 55 <λ < 210 μm including CO, OH, H{sub 2}O, and [O I]. We investigate the spatial distribution of each transition to find that lines from low energy levels tend to distribute along the outflow direction while lines from high energy levels peak at the central spatial pixel. Spatial maps reveal that OH emission lines are formed in a relatively small area, while [O I] emission is extended. According to the rotational diagram analysis, the CO emission can be fitted by two (warm and hot) temperature components. For H{sub 2}O, the ortho-to-para ratio is close to 3. The non-LTE large velocity gradient (LVG) calculations suggest that CO and H{sub 2}O lines could instead be formed in a high kinetic temperature (T > 1000 K) environment, indicative of a shock origin. For OH, IR-pumping processes play an important role in the level population. The molecular emission in L1448-MM is better explained with a C-shock model, but the atomic emission of PACS [O I] and Spitzer/Infrared Spectrograph [Si II] emission is not consistent with C-shocks, suggesting multiple shocks in this region. Water is the major line coolant of L1448-MM in the PACS wavelength range, and the best-fit LVG models predict that H{sub 2}O and CO emit (50%-80%) of their line luminosity in the PACS wavelength range.

79 ASTRONOMY AND ASTROPHYSICS↗