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Equitable and Inclusive Public Outreach with the James Webb Space Telescope: Combining Art, Science, and Technology

This archived content may contain outdated information or references that may not reflect current policy or programs. NASA’s James Webb Space Telescope revealed its first images on July 12, 2022 and has been used for groundbreaking science since. Scientific exploration transcends international borders, making a mission like Webb feasible with collaborators including the European Space Agency (ESA), and Canadian Space Agency (CSA). Communication about NASA’s discoveries about the universe, so essential for involving the public, likewise needs to be inclusive to all. Art is a tool for cutting across the boundaries of language, culture, and ability, and serves as a bridge between the technical and non-technical communities. Art makes the beauty and nuance of science and engineering accessible in ways that may not be readily perceived to those outside of those communities of practice. Equitable and inclusive outreach endeavors are challenging to implement while considering language translations, culture context, sensory methods, and technology capabilities. Formats including “Unfolding the Universe'' virtual reality platform has allowed for a wider audience to interact with the Webb images including sounds, visual aids, and talks by the scientists and engineers who worked on Webb. This VR platform has been expanded to highlight the ESA contributors to the mission and will be showcased internationally. The Webb first images were also translated into sounds as a method of inclusion for anyone with sight disabilities. We will explore some successful outreach methods and suggestions for inclusivity in future.

Outreach↗
DOE OSTI2024

Axial H-Bonding Solvent Controls Inhomogeneous Spectral Broadening, While Peripheral H-Bonding Solvent Controls Vibronic Broadening: Cresyl Violet in Methanol

The dynamics of the nuclei of both a chromophore and its condensed-phase environment control many spectral features, including the vibronic and inhomogeneous broadening present in spectral line shapes. For the cresyl violet chromophore in methanol, we here analyze and isolate the effect of specific chromophore–solvent interactions on simulated spectral densities, reorganization energies, and linear absorption spectra. Employing both chromophore and its condensed-phase environment control many spectral features, including the vibronic and inhomogeneous broadening present in spectral line shapes. For the cresyl violet chromophore in methanol, we here analyze and isolate the effect of specific chromophore–solvent interactions on simulated spectral densities, reorganization energies, and linear absorption spectra. Employing both force field and ab initio molecular dynamics trajectories along with the inclusion of only certain solvent molecules in the excited-state calculations, we determine that the methanol molecules axial to the chromophore are responsible for the majority of inhomogeneous broadening, with a single methanol molecule that forms an axial hydrogen bond dominating the response. Furthermore, the strong peripheral hydrogen bonds do not contribute to spectral broadening, as they are very stable throughout the dynamics and do not lead to increased energy-gap fluctuations. We also find that treating the strong peripheral hydrogen bonds as molecular mechanical point charges during the molecular dynamics simulation underestimates the vibronic coupling. Including these peripheral hydrogen bonding methanol molecules in the quantum-mechanical region in a geometry optimization increases the vibronic coupling, suggesting that a more advanced treatment of these strongly interacting solvent molecules during the molecular dynamics trajectory may be necessary to capture the full vibronic spectral broadening.

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

Explicit inclusion of nonlocality in ( d , p ) transfer reactions

Traditionally, nucleon-nucleus optical potentials are made local for convenience. In recent work we studied the effects of including nonlocal interactions explicitly in the final state for (d,p) reactions, within the distorted wave Born approximation. Our goal in this work is to develop an improved formalism for nonlocal interactions that includes deuteron breakup and to use it to study the effects of including nonlocal interactions in transfer (d,p) reactions, in both the deuteron and the proton channel. We extend the finite-range adiabatic distorted wave approximation to include nonlocal nucleon optical potentials. We apply our method to (d,p) reactions on 16 O, 40 Ca, 48 Ca, 126 Sn, 132 Sn, and 208 Pb at 10, 20 and 50 MeV. Here, we find that nonlocality in the deuteron scattering state reduces the amplitude of the wave function in the nuclear interior, and shifts the wave function outward. In many cases, this has the effect of increasing the transfer cross section at the first peak of the angular distributions. This increase was most significant for heavy targets and for reactions at high energies. Lastly, our systematic study shows that, if only local optical potentials are used in the analysis of experimental (d, p) transfer cross sections, the extracted spectroscopic factors may be incorrect by up to 40% due to the local approximation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1994

Global, quasi-steady dynamics of the distant solar wind 2: Deformation of the heliospheric current sheet

A three-dimensional (3-D) magnetohydrodynamic (MHD) numerical model is used to trace global deformations of the heliospheric current sheet (HCS) caused by large-scale dynamical interactions associated with corotating solar wind flows. Configurations incorporating the tilted-dipole geometry are investigated out past 30 AU for a variety of dipole tilt angles, alpha. Inclusion of the full, 3-D interplanetary dynamics allows north-south displacements and the east-west warping of the HCS by advective corotational effects to be accurately assessed for the first time. It is found that large-scale spatial correlations between velocity and density imposed at the coronal source (i.e., the geometric arrangement whereby regions of high-speed low-density material lying adjacent to areas of slow, dense flow interact obliquely under the influence of solar rotation) result in a distinctive pattern of deformation of the HCS. For an alpha = 30 deg tilted-dipole example, it is shown that typical zonal variations in radial velocity lead to significant folding of the HCS within about 5 AU of the Sun. By 10 AU, additional sharp bends appear near the latitudinal extremes of the HCS surface, where it is overtaken by shock fronts driven by 3-D corotating interaction regions (CIRs). Moreover, the model suggests that inside about 20 AU, major plasma structures are systematically organized, about the HCS, such that the greatest concentrations of material and magnetic field (the centroids of the 3-D CIR structures) are coincident with the folded crests of the HCS (near heliographic latitudes lambda = +/- alpha). Thus, in these circumstances many of the more interesting dynamical features inconveniently lie well away from the heliographic equator. At larger heliocentric distances, where neighboring CIRs begin to interact strongly, the warping of the HCS abates dramatically and the association between folds in the HCS and major field and density concentrations is weakened and ultimately breaks down. On the basis of the model calculations, quasi-steady deformations and related phenomena should figure prominently in the interplanetary medium, except during those periods when the magnetic dipole and solar spin axes are nearly aligned (alpha is approximately less than 10 deg). Even then, they may be of significance if there are any substantial local warps or kinks in the streamer belt.

Pizzo, V. J.↗
DOE OSTI2021

Testing the Recycled Gabbro Hypothesis for the Origin of “Ghost Plagioclase” Melt Signatures Using 87 Sr/ 86 Sr of Individual Olivine-Hosted Melt Inclusions From Hawai'i

Melt inclusions with large, positive Sr anomalies have been described in multiple tectonic settings, and the origins of this unusual geochemical feature are debated. Three origins have been proposed, all involving plagioclase as the source of the elevated Sr: (i) direct assimilation of plagioclase-rich lithologies, (ii) recycled lower oceanic gabbro in the mantle source, and (iii) shallow-level diffusive interaction between present day lower oceanic crust (i.e., plagioclase-bearing lithologies) and the percolating melt. A “ghost plagioclase” signature (i.e., a large, positive Sr anomaly without associated high Al 2 O 3 ) is present in melt inclusions from Mauna Loa. Here, we present new 87 Sr/ 86 Sr measurements of individual olivine-hosted melt inclusions from three Hawaiian volcanoes, Mauna Loa, Loihi, and Koolau. The data set includes a Mauna Loa melt inclusion with the highest reported Sr anomaly (or highest (Sr/Ce) N , which is 7.2) for Hawai'i. All melt inclusions have 87 Sr/ 86 Sr values within the range reported previously for the lavas from each volcano. Critically, the 87 Sr/ 86 Sr of the high (Sr/Ce) N melt inclusion lies within the narrow range of 87 Sr/ 86 Sr for Mauna Loa melts that lack high (Sr/Ce) N signatures. Therefore, to explain the high (Sr/Ce) N ratio of the ghost plagioclase signature using an ancient recycled gabbro, the gabbro-infused mantle source would have had to evolve, by chance, to have the same 87 Sr/ 86 Sr as the source of the Mauna Loa melts that lack a recycled gabbro (ghost plagioclase) signature. Alternatively, shallow-level diffusive interactions between Mauna Loa plagioclase-rich cumulates and a percolating mantle-derived melt provides a simpler explanation for the presence of the high (Sr/Ce) N Mauna Loa melts.

58 GEOSCIENCES↗
DOE OSTI2016

Analytic ab initio-based molecular interaction potential for the BrO⋅H{sub 2}O complex

Radical halogen oxide species play important roles within atmospheric processes, specifically those responsible for the removal of O{sub 3}. To facilitate future investigations on this family of compounds, RCCSD(T)/aug-cc-pVQZ-level electronic structure calculations were employed to generate individual-molecule optimized geometries, as well as to determine the global minimum energy structure for the BrO⋅H{sub 2}O complex. This information facilitated the generation of several one-dimensional potential energy surface (PES) scans for the BrO⋅H{sub 2}O complex. Scans were performed for both the ground state and the first excited state; this inclusion is due to a low-lying first electronic excited-state energy. These rigid-geometry PES scans were used both to generate a novel analytic interaction potential by modifying the existing Thole-type model used for water and to the fitted potential function. This interaction potential features anisotropic atomic polarizabilities facilitating appropriate modeling of the physics regarding the unpaired electron residing within the p-orbitals of the oxygen atom of the bromine oxide radical. The intention of this work is to facilitate future molecular dynamics simulations involving the interaction between the BrO radical and water clusters as a first step in devising possible novel chemistries taking place at the water interface of clouds within the atmosphere.

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

Effects of Noncovalent Interactions on High-Spin Fe(IV)–Oxido Complexes

High-valent nonheme Fe IV –oxido species are key intermediates in biological oxidation, and their properties are proposed to be influenced by the unique microenvironments present in protein active sites. Microenvironments are regulated by noncovalent interactions, such as hydrogen bonds (H-bonds) and electrostatic interactions; however, there is little quantitative information about how these interactions affect crucial properties of high valent metal–oxido complexes. To address this knowledge gap, we introduced a series of Fe IV –oxido complexes that have the same S = 2 spin ground state as those found in nature and then systematically probed the effects of noncovalent interactions on their electronic, structural, and vibrational properties. The key design feature that provides access to these complexes is the new tripodal ligand [poat] 3– , which contains phosphinic amido groups. An important structural aspect of [Fe IV poat(O)] - is the inclusion of an auxiliary site capable of binding a Lewis acid (LA II ); we used this unique feature to further modulate the electrostatic environment around the Fe–oxido unit. Experimentally, studies confirmed that H-bonds and LA II s can interact directly with the oxido ligand in Fe IV –oxido complexes, which weakens the Fe=O bond and has an impact on the electronic structure. Additionally, we found that relatively large vibrational changes in the Fe–oxido unit correlate with small structural changes that could be difficult to measure, especially within a protein active site. Our work demonstrates the important role of noncovalent interactions on the properties of metal complexes, and that these interactions need to be considered when developing effective oxidants.

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

Hybrid gausslet/Gaussian basis sets

We introduce hybrid gausslet/Gaussian basis sets, where a standard Gaussian basis is added to a gausslet basis in order to increase accuracy near the nuclei while keeping the spacing of the grid of gausslets relatively large. The Gaussians are orthogonalized to the gausslets, which are already orthonormal, and approximations are introduced to maintain the diagonal property of the two electron part of the Hamiltonian so that it continues to scale as the second power of the number of basis functions rather than the fourth. We introduce several corrections to the Hamiltonian designed to enforce certain exact properties, such as the values of certain two-electron integrals. We also introduce a simple universal energy correction that compensates for the incompleteness of the basis stemming from the electron–electron cusps based on the measured double occupancy of each basis function. We perform a number of Hartree Fock and full configuration interaction (full-CI) test calculations on two electron systems and Hartree Fock on a ten-atom hydrogen chain to benchmark these techniques. The inclusion of the cusp correction allows us to obtain complete basis set full-CI results for the two electron cases at the level of several micro-Hartrees, and we see similar apparent accuracy for Hartree Fock on the ten-atom hydrogen chain.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Testing the process dependence of the Sivers function via hadron distributions inside a jet

We study the process dependence of the Sivers function by considering the impact of color-gauge invariant initial and final state interactions on transverse spin asymmetries in proton-proton scattering reactions within the framework of the transverse momentum dependent (TMD), generalized parton model. To this aim, we consider the azimuthal distribution of leading pions inside a fragmenting jet as well as single inclusive jet asymmetry in polarized proton-proton collisions. In contrast to single inclusive pion production, in both cases we can isolate the Sivers contribution and thereby study its process dependence. The predictions for the Sivers asymmetry obtained with and without inclusion of color gauge factors are comparable in size but with opposite signs. We conclude that both processes represent unique opportunities to discriminate among the two approaches and test the universality properties of the Sivers function in hadronic scattering reactions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1994

FAST User Guide

The Flow Analysis Software Toolkit, FAST, is a software environment for visualizing data. FAST is a collection of separate programs (modules) that run simultaneously and allow the user to examine the results of numerical and experimental simulations. The user can load data files, perform calculations on the data, visualize the results of these calculations, construct scenes of 3D graphical objects, and plot, animate and record the scenes. Computational Fluid Dynamics (CFD) visualization is the primary intended use of FAST, but FAST can also assist in the analysis of other types of data. FAST combines the capabilities of such programs as PLOT3D, RIP, SURF, and GAS into one environment with modules that share data. Sharing data between modules eliminates the drudgery of transferring data between programs. All the modules in the FAST environment have a consistent, highly interactive graphical user interface. Most commands are entered by pointing and'clicking. The modular construction of FAST makes it flexible and extensible. The environment can be custom configured and new modules can be developed and added as needed. The following modules have been developed for FAST: VIEWER, FILE IO, CALCULATOR, SURFER, TOPOLOGY, PLOTTER, TITLER, TRACER, ARCGRAPH, GQ, SURFERU, SHOTET, and ISOLEVU. A utility is also included to make the inclusion of user defined modules in the FAST environment easy. The VIEWER module is the central control for the FAST environment. From VIEWER, the user can-change object attributes, interactively position objects in three-dimensional space, define and save scenes, create animations, spawn new FAST modules, add additional view windows, and save and execute command scripts. The FAST User Guide uses text and FAST MAPS (graphical representations of the entire user interface) to guide the user through the use of FAST. Chapters include: Maps, Overview, Tips, Getting Started Tutorial, a separate chapter for each module, file formats, and system administration.

Walatka, Pamela P.↗
DOE OSTI2017

Measurement and simulation of heat exchange in fractured bedrock using inert and thermally degrading tracers

Multicomponent groundwater tracer tests were conducted in a well-characterized field site in Altona, NY using inert carbon-cored nanoparticles and a thermally degrading phenolic compound. Experiments were conducted in a mesoscale reservoir consisting of a single subhorizontal bedding plane fracture located 7.6 m below ground surface contained between two wells separated by 14.1 m. The reservoir rock, initially at 11.78C, was heated using 748C water. During the heating process, a series of tracer tests using thermally degrading tracers were used to characterize the progressive in situ heating of the fracture. Fiber-Optic Distributed Temperature Sensing (FODTS) was used to measure temperature rise orthogonal to the fracture surface at 10 locations. Recovery of the thermally degrading tracer’s product was increased as the reservoir was progressively heated indicating that the advancement of the thermal front was proportional to the mass fraction of the thermally degrading tracer recovered. Both GPR imaging and FODTS measurements reveal that flow was reduced to a narrow channel which directly connected the two wells and led to rapid thermal breakthrough. Computational modeling of inert tracer and heat transport in a two-dimensional discrete fracture demonstrate that subsurface characterization using inert tracers alone could not uniquely characterize the Altona field site. However, the inclusion of a thermally degrading tracer may permit accurate subsurface temperature monitoring. At the Altona field site, however, fluid-rock interactions appear to have increased reaction rates relative to laboratory-based measurements made in the absence of rock surfaces.

58 GEOSCIENCES↗
DOE OSTI2024

Multi-principal element alloys for fast reactor cladding applications

Given the extensive list of multi-principal element alloys (MPEAs) within literature and the overwhelming number of alloys that can be made from only a handful of elements, this article proposes a methodology for prioritizing alloys for use as cladding within advanced reactors. This paper applies neutronic, mechanical, and chemical assessments to a collection of MPEAs available within literature for use as advanced reactor cladding. The results are compared to a reference design of HT9, a ferritic/martensitic steel, for employed in sodium-cooled fast reactor. Mechanical assessments determined pressure limits for a thin-walled tube pressure boundary, thus relating the material's mechanical properties to a minimum acceptable wall thickness. Neutronic analyses reveal a maximum allowable wall thickness that a given material must meet to provide a level of neutronic economy that is equivalent to than that of HT9. Lastly, each alloying element is compared to typical fission products found in a fast reactor fuels to mitigate deleterious phenomena such as fuel-cladding chemical interactions (FCCI). These analyses indicate that Mo-Nb-Ti-V-based alloys are likely to be advantageous and that the inclusion of elements with a high neutronic penalty (e.g., Hf) could be considered with minimal consequences.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2016

Crystal structure of mupirocin form I, C26H44O9

The crystal structure of mupirocin Form I has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Mupirocin Form I crystallizes in space group P 2 1 (#4) with a = 12.562 81(16), b = 5.103 63(4), c = 21.713 34(29) Å, β = 100.932(1)°, V = 1366.91(2) Å 3 , and Z = 2. Although the three hydroxyl groups and the carboxylic acid participate in a three-dimensional hydrogen bond network, the crystal energy appears to be dominated by van der Waals interactions. The Rietveld-refined and density functional optimized structures differ significantly. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File ™ .

Kaduk, James A.↗
DOE OSTI2018

First measurement of the Ti ( e , e ' ) X cross section at Jefferson Lab

To probe CP violation in the leptonic sector using GeV energy neutrino beams in current and future experiments using argon detectors, precise models of the complex underlying neutrino and antineutrino interactions are needed. The E12-14-012 experiment at Jefferson Lab Hall A was designed to perform a combined analysis of inclusive and exclusive electron scatterings on both argon (N = 22) and titanium (Z = 22) nuclei using GeV-energy electron beams. The measurement on titanium nucleus provides essential information to understand the neutrino scattering on argon, large contribution to which comes from scattering off neutrons. Here we report the first experimental study of electron-titanium scattering as double-differential cross section at beam energy E = 2.222 GeV and electron-scattering angle θ = 15.541°, measured over a broad range of energy transfer, spanning the kinematical regions in which quasielastic scattering and delta production are the dominant reaction mechanisms. In conclusion, the data provide valuable new information needed to develop accurate theoretical models of the electromagnetic and weak cross sections of these complex nuclei in the kinematic regime of interest to neutrino experiments.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Conformational heterogeneity in the dGsw purine riboswitch: role of Mg²⁺ and 2’-dG in aptamer folding

Recent advancements in RNA structural biology have focused on unraveling the complexities of non-coding mRNA elements like riboswitches. These cis-acting regulatory regions undergo structural changes in response to specific cellular metabolites, leading to up or downregulation of downstream genes. The purine riboswitch family regulates many prokaryotic genes involved in purine degradation and biosynthesis. They feature an aptamer domain organized around a 3-way helical junction, where ligand encapsulation occurs at the junctional core. In our study, we chemically probed the aptamer domain of the 2’-dG-sensing purine riboswitch from Mesoplasma florum (dGsw) under various solution conditions to understand how Mg²⁺ and 2’-dG influence riboswitch folding. Here, we find that efficient 2’-dG binding strongly depends on Mg²⁺, indicating that Mg²⁺ is essential for priming dGsw for ligand interactions. We identified a previously undescribed sequence in the 5’ tail of dGsw that is complementary to a conserved helix. The inclusion of this region in a construct led to intramolecular competition between the alternate helix, Palt, and P1. Mutational analysis confirmed that 5’ flanking end of the aptamer domain forms an alternate helix in the absence of ligand. Molecular dynamics simulations revealed that this alternative conformation is stable. This helix may, therefore, facilitate the formation of an anti-terminator helix by opening the 3-way junction surrounding the 2’-dG binding site. Our study further establishes the importance of a closed terminal P1 helix conformation for metabolite binding and suggests that the delicate interplay between P1 and Palt may fine-tune downstream gene regulation. These insights offer a new perspective on riboswitch structure and enhance our understanding of the role that a conformational ensemble plays in riboswitch activity and regulation.

Biochemistry & Molecular Biology↗
NASA NTRS1972

A theory for energetic electron lifetimes within the plasmasphere.

The removal of radiation belt electrons through pitch-angle scattering by the observed obliquely propagating plasmaspheric whistler wave band is investigated. Electron lifetimes are calculated as a function of L and energy. The effects of high latitude interactions and of oblique wave propagation with the resulting diffusion at all cyclotron harmonics are quantitatively incorporated into the calculations. The inclusion of these effects appears to extend the role of whistler-driven electron pitch-angle diffusion to provide an explanation of the positioning of the quiet time radiation belt electron slot and the electron losses within the slot region.

Lyons, L. R.↗
NASA NTRS1977

Aspects of turbulent combustion

A complete second-order closure program for the investigation of chemically reacting turbulent flowfields is being developed. Many of the turbulence models being used have been developed and tested during previous studies of a variety of incompressible and compressible shear flows. A number of additional scalar correlations have to be modeled for chemically reacting flows, and a 'typical eddy' model has been developed for the joint probability density function for all the scalars. A simpler model in which higher-order scalar correlations are set zero is also being used. The program has been recently extended to multi-species, multi-step chemical reactions. Computations have been performed using the second-order closure program to study the turbulence-chemistry interaction in DF chemical laser flows and in a hydrogen-air diffusion flame. The results demonstrate the importance of the inclusion of the concentration and temperature fluctuation correlations in turbulent reacting flows.

Varma, A. K.↗
NASA NTRS1989

Transient response of lattice structures based on exact member theory

The computer program BUNVIS-RG, which treats vibration and buckling of lattice structures using exact member stiffness matrices, has been extended to calculate the exact modal mass and stiffness quantities that can be used in a conventional transient response analysis based on modes. The exact nature of the development allows inclusion of local member response without introduction of any interior member nodes. Results are given for several problems in which significant interaction between local and global response occurs.

Anderson, Melvin S.↗