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DOE OSTI2023

High-Energy to Ultrahigh-Energy Neutrino Interactions

The cross sections for neutrino interactions with nucleons have been measured directly in accelerator experiments and through the zenith-angle and energy dependence of neutrino events at the IceCube Neutrino Observatory. Fluxes of high-energy neutrinos are produced at the Large Hadron Collider and by cosmic rays in the atmosphere. High-energy neutrinos also come from astrophysical and cosmic sources. The theory of neutrino interactions is reviewed. Current cross-section measurements and prospects for the future are discussed. The focus here is on neutrino interactions for energies larger than 1 TeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

From Intermolecular Interaction Energies and Observable Shifts to Component Contributions and Back Again: A Tale of Variational Energy Decomposition Analysis

Quantum chemistry in the form of density functional theory (DFT) calculations is a powerful numerical experiment for predicting intermolecular interaction energies. However, no chemical insight is gained in this way beyond predictions of observables. Energy decomposition analysis (EDA) can quantitatively bridge this gap by providing values for the chemical drivers of the interactions, such as permanent electrostatics, Pauli repulsion, dispersion, and charge transfer. These energetic contributions are identified by performing DFT calculations with constraints that disable components of the interaction. This review describes the second-generation version of the absolutely localized molecular orbital EDA (ALMO-EDA-II). The effects of different physical contributions on changes in observables such as structure and vibrational frequencies upon complex formation are characterized via the adiabatic EDA. Example applications include red- versus blue-shifting hydrogen bonds; the bonding and frequency shifts of CO, N 2 , and BF bound to a [Ru(II)(NH 3 ) 5 ] 2 + moiety; and the nature of the strongly bound complexes between pyridine and the benzene and naphthalene radical cations. Additionally, the use of ALMO-EDA-II to benchmark and guide the development of advanced force fields for molecular simulation is illustrated with the recent, very promising, MB-UCB potential.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Factorial experiment to identify two-way interactions between temperature, harvesting period, hydraulic retention time, and light intensity that influence the biomass productivity and phosphorus removal efficiency of a microalgae–bacteria biofilm

Rotating algae biofilm reactors (RABRs) can reduce energy requirements for wastewater reclamation but require further optimization for implementation at water resource recovery facilities (WRRF). Optimizing RABR operation is challenging because conditions at WRRF change frequently, and disregarding interaction terms related to these changes can produce incorrect conclusions about RABR behavior. This study evaluated the two-way interaction and main effects of four factors on the biomass productivity and phosphorus removal efficiency of a microalgae-bacteria biofilm grown in municipal anaerobic digester centrate, with factor levels and operating conditions selected to mimic a pilot RABR at a WRRF in Utah. Two-way interactions harvesting period*light intensity (LI), harvesting period*temperature, and LI*hydraulic retention time (HRT) had significant effects on biomass productivity: at high temperature and low LI, highest biomass productivity was achieved with a 14-day harvesting period, but at medium temperature and high LI, highest biomass productivity was achieved with a 7-day harvesting period. At high HRT, highest biomass productivity occurred at low LI, but at low HRT, highest biomass productivity occurred at high LI. Phosphorus removal was strongly influenced by LI and occurred most rapidly during the first 2 days HRT, which suggests precipitation contributed significantly to phosphorus removal. These observations provide insight for further RABR optimization.

09 BIOMASS FUELS↗

DOE OSTI2023

Understanding the Molecular‐level Interactions Between Ionic Liquids and Molecular Species to Design and Develop Novel Solvent Systems for Environmental and Energy Applications (DOE-EPSCoR – DE‐SC0020282 Final Technical Report)

The central theme of the work is to develop an understanding of the molecular-level interactions between ionic liquids and molecular species that govern a specific set of separations (aliphatic/aromatic, Topic I), reactions (SNAr, high-temp reactions, Topic II) and polymer (ultrahigh performance polymers, Topic III) synthesis processes through the synergistic application of synthesis, characterization and simulation. Understanding these interactions will provide significant insight into how to optimize these and other processes that are influenced by these interactions. An important additional goal is to build the collaborative infrastructure to enable the cluster researchers to develop professional relationships to enhance this and future research endeavors. This collaboration, the Alabama Advanced Solvents Cluster (AASC) is on ongoing collaborative effort between many of the investigators.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Online Interactive Platform for COVID-19 Literature Visual Analytics: Platform Development Study

Background Papers on COVID-19 are being published at a high rate and concern many different topics. Innovative tools are needed to aid researchers to find patterns in this vast amount of literature to identify subsets of interest in an automated fashion. Objective We present a new online software resource with a friendly user interface that allows users to query and interact with visual representations of relationships between publications. Methods We publicly released an application called PLATIPUS (Publication Literature Analysis and Text Interaction Platform for User Studies) that allows researchers to interact with literature supplied by COVIDScholar via a visual analytics platform. This tool contains standard filtering capabilities based on authors, journals, high-level categories, and various research-specific details via natural language processing and dozens of customizable visualizations that dynamically update from a researcher’s query. Results PLATIPUS is available online and currently links to over 100,000 publications and is still growing. This application has the potential to transform how COVID-19 researchers use public literature to enable their research. Conclusions The PLATIPUS application provides the end user with a variety of ways to search, filter, and visualize over 100,00 COVID-19 publications.</:p>

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

DOE OSTI2021

Specialized Plant Growth Chamber Designs to Study Complex Rhizosphere Interactions

The rhizosphere is a dynamic ecosystem shaped by complex interactions between plant roots, soil, microbial communities and other micro- and macro-fauna. Although studied for decades, critical gaps exist in the study of plant roots, the rhizosphere microbiome and the soil system surrounding roots, partly due to the challenges associated with measuring and parsing these spatiotemporal interactions in complex heterogeneous systems such as soil. To overcome the challenges associated with in situ study of rhizosphere interactions, specialized plant growth chamber systems have been developed that mimic the natural growth environment. This review discusses the currently available lab-based systems ranging from widely known rhizotrons to other emerging devices designed to allow continuous monitoring and non-destructive sampling of the rhizosphere ecosystems in real-time throughout the developmental stages of a plant. We categorize them based on the major rhizosphere processes it addresses and identify their unique challenges as well as advantages. We find that while some design elements are shared among different systems (e.g., size exclusion membranes), most of the systems are bespoke and speaks to the intricacies and specialization involved in unraveling the details of rhizosphere processes. We also discuss what we describe as the next generation of growth chamber employing the latest technology as well as the current barriers they face. We conclude with a perspective on the current knowledge gaps in the rhizosphere which can be filled by innovative chamber designs.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Modeling Thermal Interactions between Buildings in an Urban Context

Thermal interactions through longwave radiation exchange between buildings, especially in a dense urban environment, can strongly influence a building’s energy use and environmental impact. However, these interactions are either neglected or oversimplified in urban building energy modeling. We developed a new feature in EnergyPlus to explicitly consider this term in the surface heat balance calculations and developed an algorithm to batch calculating the surrounding surfaces’ view factors using a ray-tracing technique. We conducted a case study with a district in the Chicago downtown area to evaluate the longwave radiant heat exchange effects between urban buildings. Results show that the impact of the longwave radiant effects on annual energy use ranges from 0.1% to 3.3% increase for cooling and 0.3% to 3.6% decrease for heating, varying among individual buildings. At the district level, the total energy demand increases by 1.39% for cooling and decreases 0.45% for heating. We also observe the longwave radiation can increase the exterior surface temperature by up to 10 °C for certain exterior surfaces. These findings justify a detailed and accurate way to consider the thermal interactions between buildings in an urban context to inform urban planning and design.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2021

Exploring the Role of Glycans in the Interaction of SARS-CoV-2 RBD and Human Receptor ACE2

COVID-19 is a highly infectious respiratory disease caused by the novel coronavirus SARS-CoV-2. It has become a global pandemic and its frequent mutations may pose new challenges for vaccine design. During viral infection, the Spike RBD of SARS-CoV-2 binds the human host cell receptor ACE2, enabling the virus to enter the host cell. Both the Spike and ACE2 are densely glycosylated, and it is unclear how distinctive glycan types may modulate the interaction of RBD and ACE2. Detailed understanding of these determinants is key for the development of novel therapeutic strategies. To this end, we perform extensive all-atom simulations of the (i) RBD-ACE2 complex without glycans, (ii) RBD-ACE2 with oligomannose MAN9 glycans in ACE2, and (iii) RBD-ACE2 with complex FA2 glycans in ACE2. These simulations identify the key residues at the RBD-ACE2 interface that form contacts with higher probabilities, thus providing a quantitative evaluation that complements recent structural studies. Notably, we find that this RBD-ACE2 contact signature is not altered by the presence of different glycoforms, suggesting that RBD-ACE2 interaction is robust. Applying our simulated results, we illustrate how the recently prevalent N501Y mutation may alter specific interactions with host ACE2 that facilitate the virus-host binding. Furthermore, our simulations reveal how the glycan on Asn90 of ACE2 can play a distinct role in the binding and unbinding of RBD. Finally, an energetics analysis shows that MAN9 glycans on ACE2 decrease RBD-ACE2 affinity, while FA2 glycans lead to enhanced binding of the complex. Together, our results provide a more comprehensive picture of the detailed interplay between virus and human receptor, which is much needed for the discovery of effective treatments that aim at modulating the physical-chemical properties of this virus.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2022

SDSS-IV MaNGA: Unveiling Galaxy Interaction by Merger Stages with Machine Learning

We use machine-learning techniques to classify galaxy merger stages, which can unveil physical processes that drive the star formation and active galactic nucleus (AGN) activities during galaxy interaction. The sample contains 4690 galaxies from the integral field spectroscopy survey SDSS-IV MaNGA and can be separated into 1060 merging galaxies and 3630 nonmerging or unclassified galaxies. For the merger sample, there are 468, 125, 293, and 174 galaxies (1) in the incoming pair phase, (2) in the first pericentric passage phase, (3) approaching or just passing the apocenter, and (4) in the final coalescence phase or post-mergers. With the information of projected separation, line-of-sight velocity difference, Sloan Digital Sky Survey (SDSS) gri images, and MaNGA Hα velocity map, we are able to classify the mergers and their stages with good precision, which is the most important score to identify interacting galaxies. For the two-phase classification (binary; nonmerger and merger), the performance can be high (precision > 0.90) with LGBMClassifier . We find that sample size can be increased by rotation, so the five-phase classification (nonmerger, and merger stages 1, 2, 3, and 4) can also be good (precision > 0.85). The most important features come from SDSS gri images. The contribution from the MaNGA Hα velocity map, projected separation, and line-of-sight velocity difference can further improve the performance by 0%–20%. In other words, the image and the velocity information are sufficient to capture important features of galaxy interactions, and our results can apply to all the MaNGA data, as well as future all-sky surveys.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1994

(abstract) Science-Project Interaction in the Low-Cost Mission

Large, complex, and highly optimized missions have performed most of the preliminary reconnaisance of the solar system. As a result we have now mapped significant fractions of its total surface (or surface-equivalent) area. Now, however, scientific exploration of the solar system is undergoing a major change in scale, and existing missions find it necessary to limit costs while fulfilling existing goals. In the future, NASA's Discovery program will continue the reconnaisance, exploration, and diagnostic phases of planetary research using lower cost missions, which will include lower cost mission operations systems (MOS). Historically, one of the more expensive functions of MOS has been its interaction with the science community. Traditional MOS elements that this interaction have embraced include mission planning, science (and engineering) event conflict resolution, sequence optimization and integration, data production (e.g., assembly, enhancement, quality assurance, documentation, archive), and other science support services. In the past, the payoff from these efforts has been that use of mission resources has been highly optimized, constraining resources have been generally completely consumed, and data products have been accurate and well documented. But because these functions are expensive we are now challenged to reduce their cost while preserving the benefits. In this paper, we will consider ways of revising the traditional MOS approach that might save project resources while retaining a high degree of service to the Projects' customers. Pre-launch, science interaction can be made simplier by limiting numbers of instruments and by providing greater redundancy in mission plans. Post launch, possibilities include prioritizing data collection into a few categories, easing requirements on real-time of quick-look data delivery, and closer integration of scientists into the mission operation.

mission operation science community interaction co↗

NASA NTRS2006

Reduction of User Interaction by Autonomy

This paper describes experiments that quantify the improvement that autonomous behaviors enable in the amount of user interaction required to navigate a robot in urban environments. Many papers have discussed various ways to measure the absolute level of autonomy of a system; we measured the relative improvement of autonomous behaviors over teleoperation across multiple traverses of the same course. We performed four runs each on an 'easy' course and a 'hard' course, where half the runs were teleoperated and half used more autonomous behaviors. Statistics show 40-70% reductions in the amount of time the user interacts with the control station; however, with the behaviors tested, user attention remained on the control station even when he was not interacting. Reducing the need for attention will require better obstacle detection and avoidance and better absolute position estimation.

attention↗

NASA NTRS2016

Solving Fluid Structure Interaction Problems with an Immersed Boundary Method

An immersed boundary method for the compressible Navier-Stokes equations can be used for moving boundary problems as well as fully coupled fluid-structure interaction is presented. The underlying Cartesian immersed boundary method of the Launch Ascent and Vehicle Aerodynamics (LAVA) framework, based on the locally stabilized immersed boundary method previously presented by the authors, is extended to account for unsteady boundary motion and coupled to linear and geometrically nonlinear structural finite element solvers. The approach is validated for moving boundary problems with prescribed body motion and fully coupled fluid structure interaction problems. Keywords: Immersed Boundary Method, Higher-Order Finite Difference Method, Fluid Structure Interaction.

Structure Interactions↗

NASA NTRSDate not supplied

Shock-Wave/Boundary-Layer Interaction (SWBLI) Experiments in the Presence of Transition-to-Turbulence on a Flat Plate Model in the NASA LaRC 31-Inch Mach 10 Air Tunnel

Historically, there have been a limited number of studies involving Transitional Shock-Wave/Boundary-Layer Interactions (XSWBLI) in hypersonic flows, the majority of which have been performed at Mach Numbers of 7.5 and below. Additionally, there have been even fewer such experiments which incorporate non-intrusive and optical diagnostics. NASA Langley Research Center (NASA LaRC), in collaboration with The University of Texas at San Antonio (UTSA) and The University of Tennessee Space Institute (UTSI), is currently planning and preparing for a series of experimental aerodynamic tests using the NASA LaRC 31-inch Mach 10 Air Tunnel. The experiments will primarily focus on studying the dynamics of Shock-Wave/Boundary-Layer Interactions (SWBLI) in the presence of transition (XSWBLI) and turbulence (SWTBLI) on a large, flat plate model at a freestream Mach number of 10. Besides continued interest in understanding the flow at high Mach numbers, executing such tests at Mach 10 avoids some known concerns and will aid in solving new problems. XSWBLI are a highly unsteady phenomena and the generation of XSWBLI at lower Mach numbers can prove to be a significant challenge. This concern will be somewhat mitigated in the Mach 10 flow, as boundary layers become increasingly stabilized, but some difficulty in achieving transition is still expected. Modelling SWBLI in the presence of transitional and turbulent boundary layers has also proven to be difficult, so a high-Mach number experiment which applies non-intrusive and optical diagnostics will aid in solving a unique problem as well as advancing the understanding and characterization of an aerodynamic surface at Mach 10.The NASA LaRC 31-inch Wind Tunnel incorporates a test section having a cross-section of 31-inches × 31-inches and provides optical access to the test section via three (3) ultra-violet (UV) transmitting windows on the top, side, and bottom. The Mach 10 operating conditions will consist of pressures (P0) ranging from 2.4 to 10MPa (348 to 1,450 psi) at a temperature (T0) of 1,000 K (1,800 °R). The NASA LaRC 31-inch wind tunnel will deliver 1-minute blow-down runs, of which 30-45 seconds will be consumed to reach the aforementioned test conditions. The pump down time between runs will be approximately 45-60 minutes, which will provide for 6-10 test runs per day over the course of a weeklong entry. The proposed flat plate model will be constructed of stainless steel with geometry consisting of a10-inch × 30-inch upper surface and a 2-inch thickness. The model will be designed to support multiple leading-edge inserts in order to examine blunt, round, and sharp leading edges at Mach 10. Adjustments will be made to manage boundary layer thickness as well as the strength and size of the shock interaction region for each test. Measurements and diagnostics will be performed though high-speed Schlieren, on-body high-speed pressure transducers, IR thermography, and oil flow visualization. Hypersonic vehicle applications have and will continue to emerge at the forefront of aerospace. The NASA-UTSA-UTSI team realizes the value of characterizing SWBLI, XSWBLI, and SWTBLI behaviors well beyond single-digit hypersonic Mach numbers. As hypersonic vehicle speed capabilities continue to increase, measurement and diagnostic methods for Mach numbers of 10 and beyond will provide the foundation for a firm understanding of flow field behavior which will directly influence the advancement of technologies towards the design and manufacturing of high-speed aerodynamic surfaces, controls, thermal protection systems, acoustic treatments, and structural components. The use of non-intrusive and optical diagnostic methods in such experimentation is pivotal in developing the visualization and empirical data necessary to advance the aforementioned technology areas.

Shockwave/Boundary-Layer Interactions↗

NASA NTRS2021

Frustration in Fuzzy Protein Complexes Leads to Interaction Versatility

Disordered proteins frequently serve as interaction hubs involving a constrained variety of partners. Complexes with different partners frequently exhibit distinct binding modes, involving regions that remain disordered in the bound state. While the conformational properties of disordered proteins are well-characterized in their free states, less is known about the molecular mechanisms by which specificity can be achieved not with one but with multiple partners. Using the energy landscape theory concept of protein frustration, we demonstrate that complexes of disordered proteins exhibit a high degree of local frustration, especially at the binding interface. These suboptimal interactions lead to the possibility of multiple bound substates, each displaying distinct frustration patterns, which are differently populated in complexes with different partners. These results explain how specificity of disordered proteins can be achieved without a single common bound conformation and how the conflict between different interactions can be used to control the binding to multiple partners.

Chemical specificity↗

NASA NTRSDate not supplied

PIV Measurements of Shock-Wave/Boundary-Layer Interactions at Mach 2.5 in a Circular Test Section

The particle image velocimetry (PIV) measurement technique has been applied to make detailed measurements in an impinging shock-wave/boundary-layer interaction (SWBLI) flowfield in a test section of circular cross-section. By virtue of this test section geometry, the flowfields studied are free from effects of the complex coupling of sidewall and corner interaction into the primary impinging shock interaction typical of a rectangular test section. The cone-cylinder shock generator hardware was arranged in both coaxial alignment with the test section to generate axisymmetric SWBLIs and in offset positions to generate swept SWBLIs. The angle of the conical section was also varied to alter the strength of the impinging shock wave. The application of the PIV technique in this test section required meticulous design to provide adequate optical access without disturbing the SWBLI flow. Details of the stereoscopic PIV apparatus and the velocity measurements obtained for a Mach 2.5 freestream are presented. Key features of the mean velocity and turbulent stress fields are highlighted. This data set should enable validation of computational fluid dynamics results for these flowfields.

Shockwave Boundary Layer Interaction↗

NASA NTRSDate not supplied

Flow Visualization of Intrusive and Non-Intrusive Configurations for Lunar- and Martian-Relevant Plume-Surface Interaction

Flow visualization of a heated, inert-gas plume impinging onto a rigid surface was performed in lunar- and Martian-relevant pressure conditions. The experimental campaign was part of a broader effort to improve predictive models and capabilities for plume-surface interactions in spacecraft landing environments relevant to the Moon and Mars. The experiments used the planar laser induced fluorescence (PLIF) technique to visualize the flow of the jet over both a full-plane configuration using a flat impingement plate and a half-plane configuration where the jet flow was bisected by a splitter edge mounted to the impingement plate. The latter configuration has been previously used to study erosion mechanisms in plume-surface interactions because the technique enables cross-sectional optical access for visualizing the plume-induced crater. However, this approach has some uncertainty regarding the influence of the splitter edge on the flow field. The present work evaluates the differences in flow structures and characteristics between the flat plate and splitter plate experimental configurations at eight unique test conditions with and without the splitter edge where the vacuum chamber pressure, nozzle mass flow rate, and height of the nozzle were varied. Several features are identified which differ between the flat plate and splitter plate comparison cases, and these are summarized in this paper. The results presented provide insights to the differences between intrusive and non-intrusive experimental configurations for plume-surface interaction studies that can be used to further validate predictive models and inform future ground and flight test results.

PLIF↗

NASA NTRSDate not supplied

PIV Measurements of Shock-Wave/Boundary-Layer Interactions at Mach 2.5 in a Circular Test Section

Shockwave Boundary Layer Interaction↗

NASA NTRSDate not supplied

Flow Visualization of Intrusive and Non-Intrusive Configurations for Lunar- and Martian-Relevant Plume-Surface Interaction

Flow visualization of a heated, inert-gas plume impinging onto a rigid surface was performed in lunar- and Martian-relevant pressure conditions. The experimental campaign was part of a broader effort to improve predictive models and capabilities for plume-surface interactions in spacecraft landing environments relevant to the Moon and Mars. The experiments used the planar laser-induced fluorescence (PLIF) technique to visualize the flow of the jet over both a full-space configuration using a flat impingement plate and a half-space configuration where the jet flow was bisected by a splitter edge mounted to the impingement plate. The latter configuration has been previously used to study erosion mechanisms in plume-surface interactions because the technique enables cross-sectional optical access for visualizing the plume-induced crater. However, this approach has some uncertainty regarding the influence of the splitter edge on the flow field. The present work evaluates the differences in flow structures and characteristics between the flat plate and splitter plate experimental configurations at eight unique test conditions with and without the splitter edge where the vacuum chamber pressure, nozzle mass flow rate, and height of the nozzle were varied. Several features are identified which differ between the flat plate and splitter plate comparison cases, and these are summarized in this paper. The results presented provide insights to the differences between intrusive and non-intrusive experimental configurations for plume-surface interaction studies that can be used to further validate predictive models and inform future ground and flight test results.

PLIF↗