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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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257 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Toward an Understanding of Linear Scaling Relations through Energy Decomposition Analysis

The discovery of linear scaling relations has fundamentally changed the field of heterogeneous catalysis. The scaling relations have been rationalized based on the d-band theory, specifically a separation of sp and d electron contributions to adsorption energies. Within the framework of energy decomposition analysis, a full understanding of such a separation would require one to further break down the adsorption energy into distinct energy components such as electrostatics, polarization, charge transfer, and van der Waals interactions, and to examine the sp and d contributions to each of them. As a step in this direction, we analyzed the interaction energy between CH x (x = 1–4) adsorbates and fcc(100) transition metal surfaces (M = Cu, Ag, Au, Rh, and Pt), with the surfaces represented both as slabs in plane-wave density functional theory (pw-DFT) calculations and as atomic clusters in atomic-orbital basis density functional theory (ao-DFT) calculations. Through an absolutely localized molecular orbital (ALMO) based energy decomposition analysis of the ao-DFT adsorption energy, each of the interaction energy components (electrostatics, polarization, van der Waals, and charge transfer) was found to follow its own scaling relations, with an intricate interplay among these energy components yielding the overall scaling relations for the total adsorption energies. Using the recently introduced ALMO-based polarization and charge-transfer analysis schemes, we further dissected polarization into metal surface and adsorbate contributions, and charge transfer into metal → adsorbate and adsorbate → metal contributions. The contributions from the sp and d electrons of the metal to these terms were further quantified, and the dominant role of the metal d electrons was reaffirmed. These results shed light on how CHx adsorbates interact with metal surfaces and further reveal the physical origin of the scaling relations.

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

Communication: Spectroscopic consequences of proton delocalization in OCHCO{sup +}

Even though quartic force fields (QFFs) and highly accurate coupled cluster computations describe the OCHCO{sup +} cation at equilibrium as a complex between carbon monoxide and the formyl cation, two notable and typical interstellar and atmospheric molecules, the prediction from the present study is that the equilibrium C{sub ∞v} structure is less relevant to observables than the saddle-point D{sub ∞h} structure. This is the conclusion from diffusion Monte Carlo and vibrational self-consistent field/virtual state configuration interaction calculations utilizing a semi-global potential energy surface. These calculations demonstrate that the proton “rattle” motion (ν{sub 6}) has centrosymmetric delocalization of the proton over the D{sub ∞h} barrier lying only 393.6 cm{sup −1} above the double-well OCHCO{sup +} C{sub ∞v} minima. As a result, this molecule will likely appear D{sub ∞h}, and the rotational spectrum will be significantly dimmer than the computed equilibrium 2.975 D center-of-mass dipole moment indicates. However, the proton transfer fundamental, determined to be at roughly 300 cm{sup −1}, has a very strong intensity. This prediction as well as those of other fundamentals should provide useful guides for laboratory detection of this cation. Finally, it is shown that the two highest energy QFF-determined modes are actually in good agreement with their vibrational configuration interaction counterparts. These high-level quantum chemical methods provide novel insights into this fascinating and potentially common interstellar molecule.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

A Neutralizing Antibody Recognizing Primarily N -Linked Glycan Targets the Silent Face of the HIV Envelope

Virtually the entire surface of the HIV-1-envelope trimer is recognized by neutralizing antibodies, except for a highly glycosylated region at the center of the “silent face” on the gp120 subunit. From an HIV-1-infected donor, #74, we identified antibody VRC-PG05, which neutralized 27% of HIV-1 strains. The crystal structure of the antigen-binding fragment of VRC-PG05 in complex with gp120 revealed an epitope comprised primarily of N-linked glycans from N262, N295, and N448 at the silent face center. Furthermore, somatic hypermutation occurred preferentially at antibody residues that interacted with these glycans, suggesting somatic development of glycan recognition. Resistance to VRC-PG05 in donor #74 involved shifting of glycan-N448 to N446 or mutation of glycan-proximal residue E293. HIV-1 neutralization can thus be achieved at the silent face center by glycan-recognizing antibody; along with other known epitopes, the VRC-PG05 epitope completes coverage by neutralizing antibody of all major exposed regions of the prefusion closed trimer.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2011

International Linear Collider Reference Design Report Volume 2: Physics at the ILC

The triumph of 20th century particle physics was the development of the Standard Model and the confirmation of many of its aspects. Experiments determined the particle constituents of ordinary matter, and identified four forces that hold matter together and transform it from one form to another. Particle interactions were found to obey precise laws of relativity and quantum theory. Remarkable features of quantum physics were observed, including the real effects of 'virtual' particles on the visible world. Building on this success, particle physicists are now able to address questions that are even more fundamental, and explore some of the deepest mysteries in science. The scope of these questions is illustrated by this summary from the report Quantum Universe: (1) Are there undiscovered principles of nature; (2) How can we solve the mystery of dark energy; (3) Are there extra dimensions of space; (4) Do all the forces become one; (5) Why are there so many particles; (6) What is dark matter? How can we make it in the laboratory; (7) What are neutrinos telling us; (8) How did the universe begin; and (9) What happened to the antimatter? A worldwide program of particle physics investigations, using multiple approaches, is already underway to explore this compelling scientific landscape. As emphasized in many scientific studies, the International Linear Collider is expected to play a central role in what is likely to be an era of revolutionary advances. Discoveries from the ILC could have breakthrough impact on many of these fundamental questions. Many of the scientific opportunities for the ILC involve the Higgs particle and related new phenomena at Terascale energies. The Standard Model boldly hypothesizes a new form of Terascale energy, called the Higgs field, that permeates the entire universe. Elementary particles acquire mass by interacting with this field. The Higgs field also breaks a fundamental electroweak force into two forces, the electromagnetic and weak forces, which are observed by experiments in very different forms. So far, there is no direct experimental evidence for a Higgs field or the Higgs particle that should accompany it. Furthermore, quantum effects of the type already observed in experiments should destabilize the Higgs boson of the Standard Model, preventing its operation at Terascale energies. The proposed antidotes for this quantum instability mostly involve dramatic phenomena at the Terascale: new forces, a new principle of nature called supersymmetry, or even extra dimensions of space. Thus for particle physicists the Higgs boson is at the center of a much broader program of discovery, taking off from a long list of questions. Is there really a Higgs boson? If not, what are the mechanisms that give mass to particles and break the electroweak force? If there is a Higgs boson, does it differ from the hypothetical Higgs of the Standard Model? Is there more than one Higgs particle? What are the new phenomena that stabilize the Higgs boson at the Terascale? What properties of Higgs boson inform us about these new phenomena? Another major opportunity for the ILC is to shed light on the dark side of the universe. Astrophysical data shows that dark matter dominates over visible matter, and that almost all of this dark matter cannot be composed of known particles. This data, combined with the concordance model of Big Bang cosmology, suggests that dark matter is comprised of new particles that interact weakly with ordinary matter and have Terascale masses. It is truely remarkable that astrophysics and cosmology, completely independently of the particle physics considerations reviewed above, point to new phenomena at the Terascale. If Terascale dark matter exists, experiments at the ILC should be able to produce such particles in the laboratory and study their properties. Another list of questions will then beckon. Do these new particles really have the correct properties to be the dark matter? Do they account for all of the dark matter, or only part of it? What do their properties tell us about the evolution of the universe? How is dark matter connected to new principles or forces of nature? A third cluster of scientific opportunities for the ILC focus on Einstein's vision of an ultimate unified theory. Particle physics data already suggests that three of the fundamental forces originated from a single 'grand' unified force in the first instant of the Big Bang. Experiments at the ILC could test this idea and look for evidence of a related unified origin of matter involving supersymmetry. A theoretical framework called string theory goes beyond grand unification to include gravity, extra spatial dimensions, and new fundamental entities called superstrings. Theoretical models to explain the properties of neutrinos, and account for the mysterious dominance of matter over antimatter, also posit unification at high energies.

43 PARTICLE ACCELERATORS↗
NASA NTRSDate not supplied

Using XR for Improving Scientific Discovery With Numerical Weather Models

Earth science (ES) digital twins will help us understand the complex interactions and interrelationships that make up our Earth system and the impacts of earth science phenomena on it. Our work addresses two underdeveloped areas in current ES digital twin work: improving the understanding and interaction with ES model outputs by using Virtual and Mixed Reality (XR) tools and improving the non-intuitive mapping of continuous ES natural phenomena to gridded reference frames in current numerical models. Traditionally, scientists working on ES view and analyze the results of calculated or measured observables with static 1-dimensional (1D), 2D or 3D plots displayed on flat computer screens or paper. Using such limited mediums, it can be very difficult to identify, track and understand the evolution of key features due to poor viewing angles and the nature of flat computer screens. In addition, numerical models, such as the NASA Goddard Earth Observing System (GEOS) ES model, are almost exclusively formulated, visualized and analyzed in an Eulerian reference frame with fixed grid points in space and time. However, ES phenomena such as convective clouds, hurricanes and wildfire smoke plumes are visualized and analyzed in a Lagrangian reference frame: therefore it is often difficult and unnatural to understand these phenomena in relation to each other, visualized either in an Eulerian or Lagrangian context. In 3D visualizations, data generally takes one of three forms: gridded (e.g., voxelized) data, where space is divided into regions; point clouds, where data is represented as a set of points; and meshes, where objects are rendered as surfaces composed of small polygons (usually triangles). A gridded, Eulerian reference frame has been the default representation for the 2D visual analysis of atmospheric data in part because the numerical methods used to generate atmospheric model data in the first place use a gridded approach, with equations defining the relationships between the physical variables in each of a grid's cells across successive timesteps. In our work, we are particularly interested in data from GEOS. Another reason why gridded representations tend to be used for visualizing data from such models is because trajectories are difficult to interpret from representations on 2D surfaces, due to line-of-sight ambiguity. Instead of a fixed grid from GEOS, we embed a trajectory model to simulate particles' movement throughout a GEOS run. We then ingest these particle trajectories as animated point clouds with a NASA open source XR toolkit, the Mixed Reality Exploration Toolkit (MRET), and merge GEOS data with ES phenomena data onto one combined visualization that the user can intuitively interact with. Efficient rendering of arbitrarily large point clouds is an ongoing challenge being addressed by the computer science community, with the GPU-based optimizations and efficient GPU memory utilization a common theme of recent advances, especially for XR, where sustained high frame rate is mandatory to save the user from suffering due to simulation sickness. In this work, we describe and evaluate our progress in choosing and implementing appropriate methods for rendering arbitrarily large point clouds within MRET for XR. While tracking the XR headset enables the immersion of a user within a 3D scene of a data visualization, tracking of XR handheld controllers or user’s hands enables us to implement intuitive user interactions with the visualized datasets. Conventional tools require a user working with an ES visualization to conduct many interactions to commit their intended selections or manipulations with a visualized dataset; for example to specify a set of points in 3D space. Doing so in a 2D flat screen interface has traditionally required specifying a set of points in three distinct 2D coordinate systems (XY, XZ, and YZ), which is cumbersome. In other scientific domains, it has been shown that specifying or selecting a location or volume in XR using handheld controllers or tracked hands allows for greater speed and accuracy. We anticipate the same will hold true for atmospheric data, and we will share initial results of measuring the utility of such an interface. Notably, as the data being visualized is generated by GEOS as a prediction based on initial conditions, an intended application of our tool is to serve as part of an iterative feedback loop. Through XR, a scientist will review and manipulate a GEOS model run, modifying the conditions as needed to do subsequent runs of GEOS. Thereby, XR-based improvements to speed and accuracy of 3D tagging of points minimizes the effort required by both the scientist and the computer cluster conducting the necessary calculations.

Thomas Grubb↗