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At least 1,639 records · Page 91
All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

A11I-2104 Evaluation of the NASA GEOS Chemistry-Climate Model Coupled Atmosphere-Ocean Configuration for its Suitability to Simulations of Atmospheric Composition in a Changing Climate

The NASA Goddard Earth Observing System Chemistry-Climate Model (GEOSCCM) is a full tropospheric-stratospheric chemistry enabled configuration of the NASA GEOS Earth system model. Among the objectives for research performed with GEOSCCM is to understand the impacts of climate change on recovery of the stratospheric ozone layer over the twenty-first century. Simulations performed in the past with GEOSCCM did not have an interactive ocean and were driven with projected sea surface temperature and sea ice boundary conditions provided by external models. This method limits the application of GEOSCCM for climate study because it doesn’t allow the feedback of composition changes to ocean. For a full representation of the chemistry-climate feedbacks in the Earth System, we have developed a configuration of GEOSCCM that makes use of the MOM5 ocean general circulation model coupled to the GEOS atmospheric general circulation model. This configuration leverages development of the GEOS Sub-seasonal-to-Seasonal (S2S) prediction system, and includes interactive, radiatively coupled aerosols and two-moment, aerosol-aware cloud microphysics. W e have assessed the baseline model climate sensitivity with an Monday, 11 December 2023 08:30 - 12:50 Poster Hall A-C - South (Exhibition Level, South, MC) experiment performed under pre-industrial (e.g., year 1850) greenhouse gas conditions and a second experiment under 4xCO2 conditions, similar to the typical CMIP protocol. The GEOS model is demonstrated to have a climate sensitivity of a 2.6 K increase in global mean surface temperature for an equivalent doubling of CO2 from pre-industrial conditions, in line with current CMIP models. This configuration of the GEOS model is suitable for application to multidecadal to century-long simulations of climate system response to changing greenhouse gas levels. We report here our evaluation of the climate diagnostics of this configuration and discuss future directions for work with this model configuration, including an ongoing twenty-first century projection experiment based on the Chemistry-Climate Model Intercomparison project protocol.

models↗
NASA NTRS2015

Plume and Shock Interaction Effects on Sonic Boom in the 1-foot by 1-foot Supersonic Wind Tunnel

The desire to reduce or eliminate the operational restrictions of supersonic aircraft over populated areas has led to extensive research at NASA. Restrictions are due to the disturbance of the sonic boom, caused by the coalescence of shock waves formed by the aircraft. A study has been performed focused on reducing the magnitude of the sonic boom N-wave generated by airplane components with a focus on shock waves caused by the exhaust nozzle plume. Testing was completed in the 1-foot by 1-foot supersonic wind tunnel to study the effects of an exhaust nozzle plume and shock wave interaction. The plume and shock interaction study was developed to collect data for computational fluid dynamics (CFD) validation of a nozzle plume passing through the shock generated from the wing or tail of a supersonic vehicle. The wing or tail was simulated with a wedgeshaped shock generator. This test entry was the first of two phases to collect schlieren images and off-body static pressure profiles. Three wedge configurations were tested consisting of strut-mounted wedges of 2.5- degrees and 5-degrees. Three propulsion configurations were tested simulating the propulsion pod and aft deck from a low boom vehicle concept, which also provided a trailing edge shock and plume interaction. Findings include how the interaction of the jet plume caused a thickening of the shock generated by the wedge (or aft deck) and demonstrate how the shock location moved with increasing nozzle pressure ratio.

Shock wave interaction↗
DOE OSTI2020

Prompt-delayed γ-ray spectroscopy of neutron-rich 119.121 In isotopes

The Z = 50 shell closure, near N = 82, is unique in the sense that it is the only shell closure with the spin-orbit partner orbitals, π g 9 / 2 and π g 7 / 2 , enclosing the magic gap. The interaction of the proton hole/particle in the above-mentioned orbitals with neutrons in the νh 11/2 orbital is an important prerequisite to the understanding of the nuclear structure near N = 82 and the νπ interaction. To explore the structural similarity between the high-spin isomeric states in In ( Z = 49), Sn ( Z = 50), and Sb ( Z = 51) isotopes from a microscopic point of view. In addition, to understand the role of a proton hole or particle in the spin-orbit partner orbitals, π g 9 / 2 and π g 7 / 2 , respectively, with neutron holes in the ν h 11 / 2 orbital on these aforementioned isomers. The fusion and transfer induced fission reaction Be 9 ( U 238 , f ) with 6.2 MeV/u beam energy, using a unique setup consisting of AGATA, VAMOS++, and EXOGAM detectors, was used to populate through the fission process and study the neutron-rich In 119 , 121 isotopes. This setup enabled the prompt-delayed γ -ray spectroscopy of isotopes in the time range of 100 ns – 200 μ s . In the odd- A In 119 , 121 isotopes, indications of a short half-life 19/2 - isomeric state, in addition to the previously known 25/2 + isomeric state, were observed from the present data. Further, new prompt transitions above the 25/2 + isomer in In 121 were identified along with reevaluation of its half-life. The experimental data were compared with the theoretical results obtained in the framework of large-scale shell-model calculations in a restricted model space. Furthermore, the ( π g 9 / 2 ν h 11 / 2 ; I | H ^ | π g 9 / 2 ν h 11 / 2 ; I ) two-body matrix elements of residual interaction were modified to explain the excitation energies and the B ( E 2) transition probabilities in the neutron-rich In isotopes. The (i) decreasing trend of E (29/2 + ) - E (25/2 + ) in odd-In (with dominant configuration π g 9 / 2 - 1 ν h 11 / 2 - 2 and maximum aligned spin of 29/2 + ) and (ii) increasing trend of E (27/2 + ) - E (23/2 + ) in odd-Sb (with dominant configuration π g 7 / 2 + 1 ν h 11 / 2 - 2 and maximum aligned spin of 27/2 + ) with increasing neutron number could be understood as a consequence of hole-hole and particle-hole interactions, respectively.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals

As an essential enzyme of SARS-CoV-2, the COVID-19 pathogen, main protease (M Pro ) is a viable target to develop antivirals for the treatment of COVID-19. By varying chemical compositions at both P2 and P3 positions and the N-terminal protection group, we synthesized 18 tripeptidyl M Pro inhibitors that contained also an aldehyde warhead and β-(S-2-oxopyrrolidin-3-yl)-alaninal at the P1 position. Systematic characterizations of these inhibitors were conducted, including their in vitro enzymatic inhibition potency, X-ray crystal structures of their complexes with M Pro , their inhibition of M Pro transiently expressed in 293T cells, and cellular toxicity and SARS-CoV-2 antiviral potency of selected inhibitors. These inhibitors have a large variation of determined in vitro enzymatic inhibition IC 50 values that range from 4.8 to 650 nM. Here, the determined in vitro enzymatic inhibition IC 50 values reveal that relatively small side chains at both P2 and P3 positions are favorable for achieving high in vitro M Pro inhibition potency, the P3 position is tolerable toward unnatural amino acids with two alkyl substituents on the α-carbon, and the inhibition potency is sensitive toward the N-terminal protection group. X-ray crystal structures of M Pro bound with 16 inhibitors were determined. In all structures, the M Pro active site cysteine interacts covalently with the aldehyde warhead of the bound inhibitor to form a hemithioacetal that takes an S configuration. For all inhibitors, election density around the N-terminal protection group is weak indicating possible flexible binding of this group to M Pro . In M Pro , large structural variations were observed on residues N142 and Q189. Unlike their high in vitro enzymatic inhibition potency, most inhibitors showed low potency to inhibit M Pro that was transiently expressed in 293T cells. Inhibitors that showed high potency to inhibit M Pro transiently expressed in 293T cells all contain O-tert-butyl-threonine at the P3 position. These inhibitors also exhibited relatively low cytotoxicity and high antiviral potency. Overall, our current and previous studies indicate that O-tert-butyl-threonine at the P3 site is a key component to achieve high cellular and antiviral potency for tripeptidyl aldehyde inhibitors of M Pro .

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Application of the core shell model for strengthening polymer filament interfaces

While surface segregation has been intensively studied in thin films, relatively little has been investigated in filament geometries. In contrast to thin films, the filament surface forms a continuum, with interactions both at the free air and internal filament interface, which makes it difficult to achieve an equilibrium configuration. This asymmetry has become particularly apparent with the increasing use of additive manufacturing where entire structures are constructed via layered deposition of filamentous layers from a moving thermal nozzle. In addition, this process is highly non-equilibrated with poor thermal retention and is responsible for insufficient filament–filament interfacial fusion and internal pore formation along the printing direction. These features all contribute to poor mechanical and structural properties, which are exacerbated in semi-crystalline polymers, such as Polylactic Acid (PLA), where the melting point, T m , is much higher than the glass transition, T g . Even though system is liquid the molecules become ordered within the crystal structure and this ordering interferes with interdiffusion, which in turn prevents proper interfacial fusion. Capitalizing on the differential in surface tension, we show that addition of less than 1%, or trace amounts, of longer chain polymers, an oriented core shell structure, will be formed with a self-limiting thickness of three time the radius of gyration, R g , of the tracer chains. The lower T g of the tracers and their orientation makes them poised for interdiffusion when subsequent layers are deposited producing structures with significant improvement of the mechanical properties and internal structural integrity.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Redox Defect Thermochemistry of FeAl 2 O 4 Hercynite in Water Splitting from First-Principles Methods

Solar thermochemical hydrogen (STCH) production is a promising route to produce fuels from sunlight via high-temperature water splitting. However, efficient and technologically viable implementations of this process only allow a narrow window of thermodynamic boundary conditions that can be used to cycle the system, thus limiting the design space for suitable metal oxide redox mediators. An oxygen defect redox mechanism can contribute a favorable reduction entropy to expand this window, and computational evaluation of materials with high oxygen defect entropies could play a pivotal role in guiding the discovery and design of suitable oxides. This study employs first-principles calculations to investigate the redox mediating defect mechanism of the STCH candidate material, hercynite (FeAl 2 O 4 ). We compare the results of total energy calculations from density functional theory (DFT) with beyond-DFT approaches, including hybrid functionals and the random phase approximation, which are among the most advanced methods currently feasible for supercell defect calculations. Using the predicted formation energies, we perform thermodynamic modeling of FeAl2O4 reduction and oxidation via free energy minimization that incorporates ideal gas, configurational, and vibrational entropy contributions evaluated within the quasi-harmonic approximation. Special attention is devoted to understanding interactions among co-existing defects, such as the association of pairs and complexes of O vacancies and cation antisite defects, and the effect of mutually compensating defect charges. Our results corroborate the notion that the details of defect interactions can be decisive for the viability of hydrogen production within the desirable STCH process window.

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

Polarizable Water Potential Derived from a Model Electron Density

A new empirical potential for efficient, large scale molecular dynamics simulation of water is presented. The HIPPO (Hydrogen-like Intermolecular Polarizable POtential) force field is based upon the model electron density of a hydrogen-like atom. This framework is used to derive and parametrize individual terms describing charge penetration damped permanent electrostatics, damped polarization, charge transfer, anisotropic Pauli repulsion, and damped dispersion interactions. Initial parameter values were fit to Symmetry Adapted Perturbation Theory (SAPT) energy components for ten water dimer configurations, as well as the radial and angular dependence of the canonical dimer. The SAPT-based parameters were then systematically refined to extend the treatment to water bulk phases. The final HIPPO water model provides a balanced representation of a wide variety of properties of gas phase clusters, liquid water, and ice polymorphs, across a range of temperatures and pressures. This water potential yields a rationalization of water structure, dynamics, and thermodynamics explicitly correlated with an ab initio energy decomposition, while providing a level of accuracy comparable or superior to previous polarizable atomic multipole force fields. The HIPPO water model serves as a cornerstone around which similarly detailed physics-based models can be developed for additional molecular species.

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

Excited State Exchange Control of Photoinduced Electron Spin Polarization in Electronic Ground States

Ground-state electron spin polarization (ESP) is generated in radical elaborated (bpy)Pt(CAT-NN) and (bpy)Pt(CAT- p -Me 2 PhMe 2 -NN) (bpy = 5,5'-di- tert -butyl-2,2'-bipyridine, CAT = 3- tert -butylcatecholate, p -Ph = para -phenylene, NN = nitronylnitroxide). Photoexcitation produces an exchange-coupled, three-spin, charge-separated doublet 2 S 1 (S = chromophore excited spin singlet configuration) excited state that rapidly decays to a 2 T 1 (T = chromophore excited spin triplet configuration) excited state. The SQ-bridge-NN bond torsions affect the magnitude of the excited state exchange interaction ( J SQ-NN ), which determines the 2 T 1 – 4 T 1 energy gap. Ground state ESP is dependent on the magnitude of J SQ-NN , and we postulate that this results from differences in 2 T 1 and 4 T 1 state mixing. Mechanisms that lead to the rapid transfer of the excited state ESP to the ground state are discussed. Although subnanosecond 2 T 1 state lifetimes are measured optically in solution, the ground state ESP decays very slowly at 20 K and is observable for more than a millisecond.

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

Shell structure of 43 S and collapse of the N = 28 shell closure

The single-particle structure of the N = 27 isotones provides insights into the shell evolution of neutron-rich nuclei from the doubly-magic 48 Ca toward the drip line. 43 S was studied employing the one-neutron knockout reaction from a radioactive 44 S beam. Using a combination of prompt and delayed γ-ray spectroscopy the level structure of 43 S was clarified. Momentum distributions were analyzed and allowed for spin and parity assignments. The deduced spectroscopic factors show that the 44 S ground-state configuration has a strong intruder component. Here, the results were confronted with shell model calculations using two effective interactions. General agreement was found between the calculations, but strong population of states originating from the removal of neutrons from the 2p 3/2 orbital in the experiment indicates that the breakdown of the N = 28 magic number is more rapid than the theoretical calculations suggest.

39 ≤ A ≤ 58↗
DOE OSTI2021

Structure of rotational bands in 109 Rh

Rotational bands in 109 Rh are investigated in a simple model and in the interacting boson-fermion model. We have developed a solvable extended transitional Hamiltonian by adding a two-configuration mixing term. Results suggest that 109 Rh is a good candidate for triaxiality and shape coexistence. Mixing between 3/2 + states with K = 1/2 and 3/2 is found to be weak, as evidenced by the E2 strengths.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Data-Driven Reduced-Order Modeling of Convective Heat Transfer in Porous Media

This work presents a data-driven Reduced-Order Model (ROM) for parametric convective heat transfer problems in porous media. The intrusive Proper Orthogonal Decomposition aided Reduced-Basis (POD-RB) technique is employed to reduce the porous medium formulation of the incompressible Reynolds-Averaged Navier–Stokes (RANS) equations coupled with heat transfer. Instead of resolving the exact flow configuration with high fidelity, the porous medium formulation solves a homogenized flow in which the fluid-structure interactions are captured via volumetric flow resistances with nonlinear, semi-empirical friction correlations. A supremizer approach is implemented for the stabilization of the reduced fluid dynamics equations. The reduced nonlinear flow resistances are treated using the Discrete Empirical Interpolation Method (DEIM), while the turbulent eddy viscosity and diffusivity are approximated by adopting a Radial Basis Function (RBF) interpolation-based approach. The proposed method is tested using a 2D numerical model of the Molten Salt Fast Reactor (MSFR), which involves the simulation of both clean and porous medium regions in the same domain. For the steady-state example, five model parameters are considered to be uncertain: the magnitude of the pumping force, the external coolant temperature, the heat transfer coefficient, the thermal expansion coefficient, and the Prandtl number. For transient scenarios, on the other hand, the coastdown-time of the pump is the only uncertain parameter. The results indicate that the POD-RB-ROMs are suitable for the reduction of similar problems. The relative L2 errors are below 3.34% for every field of interest for all cases analyzed, while the speedup factors vary between 54 (transient) and 40,000 (steady-state).

German, Péter (ORCID:0000000307285283)↗
NASA NTRS1960

Vacancy-Vacancy Interaction in Copper

The binding energy of two vacancies in a static lattice as a function of their separation and the positions of their displaced neighboring atoms has been calculated using a Morse potential function model for copper. It was found that two vacancies attract one another at separation less than about 7 A. At separations greater than 7 A the vacancies do not interact appreciably. The most stable separation was found to be the first nearest- neighbor separation or the divacancy configuration, for which the binding energy was found to be 0.64 ev. Based on these calculations, it is shown that third-stage annealing in irradiated copper may be accounted for by divacancy migration. The role of the divacancy in copper self-diffusion is also explained.

Girifalco, L. A.↗
NASA NTRS1973

Analysis of a two-dimensional type 6 shock-interference pattern using a perfect-gas code and a real-gas code

Numerical codes were developed to calculate the two dimensional flow field which results when supersonic flow encounters double wedge configurations whose angles are such that a type 4 pattern occurs. The flow field model included the shock interaction phenomena for a delta wing orbiter. Two numerical codes were developed, one which used the perfect gas relations and a second which incorporated a Mollier table to define equilibrium air properties. The two codes were used to generate theoretical surface pressure and heat transfer distributions for velocities from 3,821 feet per second to an entry condition of 25,000 feet per second.

Bertin, J. J.↗
NASA NTRS1975

Applications of Computer Graphics in Engineering

Various applications of interactive computer graphics to the following areas of science and engineering were described: design and analysis of structures, configuration geometry, animation, flutter analysis, design and manufacturing, aircraft design and integration, wind tunnel data analysis, architecture and construction, flight simulation, hydrodynamics, curve and surface fitting, gas turbine engine design, analysis, and manufacturing, packaging of printed circuit boards, spacecraft design.

Source record↗
NASA NTRS1984

Experimental blade vortex interaction noise characteristics of a utility helicopter at 1/4 scale

Models of both the advanced main rotor system and the standard or "baseline" UH-1 main rotor system were tested at one-quarter scale in the Langley 4- by 7-Meter (V/STOL) Tunnel using the general rotor model system. Tests were conducted over a range of descent angles which bracketed the blade-vortex interaction phenomenon for a range of simulated forward speeds. The tunnel was operated in the open-throat configuration with acoustic treatment to improve the semi-anechoic characteristics of the test chamber. Acoustical data obtained for these two rotor systems operating at similar flight conditions are presented without analysis or discussion.

Conner, D. A.↗
NASA NTRS1983

Operational results for the experimental DOE/NASA Mod-OA wind turbine project

The Mod-OA wind turbine project which was to gain early experience in the operation of large wind turbines in a utility environment is discussed. The Mod-OA wind turbines were a first generation design, and even though not cost effective, the operating experience and performance characteristics had a significant effect on the design and development of the second and third generation machines. The Mod-OA machines were modified as a result of the operational experience, particularly the blade development and control system strategy. The results of study to investigate the interaction of a Mod-OA wind turbine with an isolated diesel generation system are discussed. The machine configuration, its advantages and disadvantages and the machine performance and availability are discussed.

Shaltens, R. K.↗
NASA NTRS1989

The 3-D Euler and Navier-Stokes calculations for aircraft components

An explicit multistage Runge-Kutta type of time-stepping scheme is used for solving transonic flow past a transport type wing/fuselage configuration. Solutions for both Euler and Navier-Stokes equations are obtained for quantitative assessment of boundary layer interaction effects. The viscous solutions are obtained on both a medium resolution grid of approximately 270,000 points and a find grid of 460,000 points to assess the effects of grid density on the solution. Computed pressure distributions are compared with the experimental data.

Vatsa, Veer N.↗
NASA NTRS1991

Surface temperature/heat transfer measurement using a quantitative phosphor thermography system

A relative-intensity phosphor thermography technique developed for surface heating studies in hypersonic wind tunnels is described. A direct relationship between relative emission intensity and phosphor temperature is used for quantitative surface temperature measurements in time. The technique provides global surface temperature-time histories using a 3-CCD (Charge Coupled Device) video camera and digital recording system. A current history of technique development at Langley is discussed. Latest developments include a phosphor mixture for a greater range of temperature sensitivity and use of castable ceramics for inexpensive test models. A method of calculating surface heat-transfer from thermal image data in blowdown wind tunnels is included in an appendix, with an analysis of material thermal heat-transfer properties. Results from tests in the Langley 31-Inch Mach 10 Tunnel are presented for a ceramic orbiter configuration and a four-inch diameter hemisphere model. Data include windward heating for bow-shock/wing-shock interactions on the orbiter wing surface, and a comparison with prediction for hemisphere heating distribution.

Buck, G. M.↗