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DOE OSTI2022

Recognition competes with hydration in anion-triggered monolayer formation of cyanostar supra-amphiphiles at aqueous interfaces

The triggered self-assembly of surfactants into organized layers at aqueous interfaces is important for creating adaptive nanosystems and understanding selective ion extraction. While these transformations require molecular recognition, the underlying driving forces are modified by the local environment in ways that are not well understood. Herein, we investigate the role of ion binding and ion hydration using cyanosurf, which is composed of the cyanostar macrocycle, and its binding to anions that are either size-matched or mis-matched and either weakly or highly hydrated. We utilize the supra-amphiphile concept where anion binding converts cyanosurf into a charged and amphiphilic complex triggering its self-organization into monolayers at the air–water interface. Initially, cyanosurf forms aggregates at the surface of a pure water solution. When the weakly hydrated and size-matched hexafluorophosphate (PF 6 - ) and perchlorate (ClO 4 - ) anions are added, the macrocycles form distinct monolayer architectures. Surface-pressure isotherms reveal significant reorganization of the surface-active molecules upon anion binding while infrared reflection absorption spectroscopy show the ion-bound complexes are well ordered at the interface. Vibrational sum frequency generation spectroscopy shows the water molecules in the interfacial region are highly ordered in response to the charged monolayer of cyanosurf complexes. Consistent with the importance of recognition, we find the smaller mis-matched chloride does not trigger the transformation. However, the size-matched phosphate (H 2 PO 4 - ) also does not trigger monolayer formation indicating hydration inhibits its interfacial binding. These studies reveal how anion-selective recognition and hydration both control the binding and thus the switching of a responsive molecular interface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

A comparison of probabilistic generative frameworks for molecular simulations

Generative artificial intelligence is now a widely used tool in molecular science. Despite the popularity of probabilistic generative models, numerical experiments benchmarking their performance on molecular data are lacking. Here, in this work, we introduce and explain several classes of generative models, broadly sorted into two categories: flow-based models and diffusion models. We select three representative models: neural spline flows, conditional flow matching, and denoising diffusion probabilistic models, and examine their accuracy, computational cost, and generation speed across datasets with tunable dimensionality, complexity, and modal asymmetry. Our findings are varied, with no one framework being the best for all purposes. In a nutshell, (i) neural spline flows do best at capturing mode asymmetry present in low-dimensional data, (ii) conditional flow matching outperforms other models for high-dimensional data with low complexity, and (iii) denoising diffusion probabilistic models appear the best for low-dimensional data with high complexity. Our datasets include a Gaussian mixture model and the dihedral torsion angle distribution of the Aib9 peptide, generated via a molecular dynamics simulation. We hope our taxonomy of probabilistic generative frameworks and numerical results may guide model selection for a wide range of molecular tasks.

Artificial intelligence↗

DOE OSTI2022

Experimental validation of simplified radionuclide transport bubble scrubbing code in sodium coolant pool

Solid radionuclides released following fuel pin failure may become entrained in gaseous fission products and be rapidly transported through the coolant pool to the cover gas region. Sensitivity studies on radionuclide transport have identified this potential pathway as one of both high concern and high uncertainty. The simplified radionuclide transport scrubbing code utilizes classical aerosol scrubbing mechanisms to model this phenomenon and predict aerosol masses reaching the cover gas region. This paper serves to validate this code in a sodium environment while conducting a parametric study to analyze the effects of aerosol size, bubble size, pool temperature, pool depth, aerosol density, and aerosol concentration. Through a series of experimental tests, it was determined that aerosol sizes ranging from 0.001 to 1.0 µm are of primary concern as aerosols in this range have a ratio of aerosol mass entering the sodium pool from the fuel pin to aerosol mass exiting the sodium pool to the cover gas region of less than 10. Further, the experimental results were found to match the trends found in the scrubbing model closely, but significantly more scrubbing was seen experimentally. Decreasing bubble size and increasing pool depth and aerosol density were all found to increase scrubbing both experimentally and theoretically. Pool temperature was found to have a negligible effect on scrubbing amounts; however, this was largely due to a subsequent increase in bubble size corresponding to increasing temperatures which offset the increase in scrubbing due to increased temperature. Varying aerosol concentration was found to have no effect on scrubbing ratios. A final series of tests was conducted for a more prototypic fuel pin failure with a heterogenous bubble swarm. From these tests, it was found that the experimental scrubbing quantities were larger than for the single bubble case. Overall, it was found that the simplified bubble transport scrubbing code accurately models the trends of the bubble scrubbing but provides a conservative estimate of scrubbing quantities. Model limitations fail to model the complex phenomena present for fission product scrubbing via bubble transport, but match trends seen experimentally.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS2019

Prebiotic Chemistry of Pluto

We present the case for the presence of complex organic molecules, such as amino acids and nucleobases, formed by abiotic processes on the surface and in near-subsurface regions of Pluto. Pluto's surface is tinted with a range of non-ice substances with colors ranging from light yellow to red to dark brown; the colors match those of laboratory organic residues called tholins. Tholins are broadly characterized as complex, macromolecular organic solids consisting of a network of aromatic structures connected by aliphatic bridging units (e.g., Imanaka et al.,2004; Materese et al.,2014, 2015). The synthesis of tholins in planetary atmospheres and in surface ices has been explored in numerous laboratory experiments, and both gas- and solid-phase varieties are found on Pluto. A third variety of tholins, exposed at a site of tectonic surface fracturing called Virgil Fossae, appears to have come from a reservoir in the subsurface. Eruptions of tholin-laden liquid H2O from a subsurface aqueous repository appear to have covered portions of Virgil Fossae and its surroundings with a uniquely colored deposit (D.P. Cruikshank, personal communication) that is geographically correlated with an exposure of H2O ice that includes spectroscopically detected NH3 (C.M. Dalle Ore, personal communication). The subsurface organic material could have been derived from presolar or solar nebula processes, or might have formed in situ. Photolysis and radiolysis of a mixture of ices relevant to Pluto's surface composition (N2, CH4, CO) have produced strongly colored, complex organics with a significant aromatic content having a high degree of nitrogen substitution similar to the aromatic heterocycles pyrimidine and purine (Materese et al.,2014, 2015; Cruikshank et al.,2016). Experiments with pyrimidines and purines frozen in H2O-NH3 ice resulted in the formation of numerous nucleobases, including the biologically relevant guanine, cytosine, adenine, uracil, and thymine (Materese et al.,2017). The red material associated with the H2O ice may contain nucleobases resulting from energetic processing on Pluto's surface or in the interior. Some other Kuiper Belt objects also exhibit red colors similar to those found on Pluto and may therefore carry similar inventories of complex organic materials. The widespread and ubiquitous nature of similarly complex organic materials observed in a variety of astronomical settings drives the need for additional laboratory and modeling efforts to explain the origin and evolution of organic molecules. Pluto observations reveal complex organics on a small body that remains close to its place of origin in the outermost regions of the Solar System.

Cruikshank, D. P.↗

DOE OSTI2023

Parsimonious models of in-host viral dynamics and immune response

Mathematical models of in-host viral dynamics and immune response are a vital tool for patient-specific estimation of the initial viral load, prediction of the course of an infection, etc. The COVID-19 pandemics has given impetus to the development of models with an ever-increasing degree of complexity. We show that one of the most popular models---the Target Cell Limited model---fails the identifiability test, i.e., its parameters cannot be uniquely inferred from readily available data such as viral load measurements. Here, we present a model that is both identifiable and parsimonious according to information criteria. Our model's predictions match both reported observations of COVID-19 patients and predictions of its more complex counterparts.

60 APPLIED LIFE SCIENCES↗

NASA NTRS1990

A network flow model for load balancing in circuit-switched multicomputers

In multicomputers that utilize circuit switching or wormhole routing, communication overhead depends largely on link contention - the variation due to distance between nodes is negligible. This has a major impact on the load balancing problem. In this case, there are some nodes with excess load (sources) and others with deficit load (sinks) and it is required to find a matching of sources to sinks that avoids contention. The problem is made complex by the hardwired routing on currently available machines: the user can control only which nodes communicate but not how the messages are routed. Network flow models of message flow in the mesh and the hypercube were developed to solve this problem. The crucial property of these models is the correspondence between minimum cost flows and correctly routed messages. To solve a given load balancing problem, a minimum cost flow algorithm is applied to the network. This permits one to determine efficiently a maximum contention free matching of sources to sinks which, in turn, tells one how much of the given imbalance can be eliminated without contention.

Bokhari, Shahid H.↗

NASA NTRS1993

A network flow model for load balancing in circuit-switched multicomputers

Bokhari, Shahid H.↗

DOE OSTI2025

Structural and Spectroscopic Characterization of Plutonium and Other Tetravalent Metals Complexed to a Keggin Ion

Here, we report the isolation of the first plutonium(IV) complex with a Keggin ion chelator: Cs 20 [Pu(PW 11 O 39 ) 2 ] 2 ·13H 2 O. Single crystal XRD and solid-state UV–vis absorbance analysis demonstrate the stabilization of Pu 4+ by the Keggin ligand. The unit cell contains two [Pu(PW 11 O 39 ) 2 ] 10– complexes (Pu(PW 11 ) 2 ) bridged by Cs + . Raman and 31 P NMR spectra of Pu(PW 11 ) 2 are consistent with the analogous Zr 4+ , Hf 4+ , Ce 4+ , and Th 4+ complexes. The Pu–O bond distances at the two Pu sites are 2.35(3) and 2.34(3) Å, matching the value extrapolated from the bonding trend built with the other 8-coordinated tetravalent cations. However, the long-range arrangement of the Pu(PW 11 ) 2 complexes within the lattice is unique in the series of M IV (PW 11 ) 2 compounds: pairs of Pu(PW 11 ) 2 are organized perpendicular to each other. Based on solution-state UV–visible absorbance, small-angle X-ray scattering (SAXS), and 31 P NMR, the tetravalent cations quantitatively form the 1:2 species in solution ([Pu(PW 11 O 39 ) 2 ] 10– (aq) ) and no 1:1 species ([Pu(PW 11 O 39 )(H 2 O) x ] 3– (aq) ). Finally, a linear correlation exists between the metal–oxygen distances in the M IV (PW 11 ) 2 compounds and the corresponding metal dioxides, allowing for extrapolation for Pa 4+ , Am 4+ , and Bk 4+ . The results indicate that our microscale POM approach represents a viable pathway to probe properties of rare actinide ions in discrete molecules, beyond the traditional oxide extended solids.

and nuclear chemistry↗

DOE OSTI2022

Amyloid-like amelogenin nanoribbons template mineralization via a low-energy interface of ion binding sites

Protein scaffolds direct the organization of amorphous precursors that transform into mineralized tissues, but the templating mechanism remains elusive. Motivated by models for the biomineralization of tooth enamel, wherein amyloid-like amelogenin nanoribbons guide the mineralization of apatite filaments, we investigated the impact of nanoribbon structure, sequence, and chemistry on amorphous calcium phosphate (ACP) nucleation. Using full-length human amelogenin and peptide analogs with an amyloid-like domain, films of β-sheet nanoribbons were self-assembled on graphite and characterized by in situ atomic force microscopy and molecular dynamics simulations. All sequences substantially reduce nucleation barriers for ACP by creating low-energy interfaces, while phosphoserines along the length of the nanoribbons dramatically enhance kinetic factors associated with ion binding. Furthermore, the distribution of negatively charged residues along the nanoribbons presents a potential match to the Ca–Ca distances of the multi-ion complexes that constitute ACP. These findings show that amyloid-like amelogenin nanoribbons provide potent scaffolds for ACP mineralization by presenting energetically and stereochemically favorable templates of calcium phosphate ion binding and suggest enhanced surface wetting toward calcium phosphates in general.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Implementation of early psychosis services in Latin America: A scoping review

Abstract Aim The evidence of the effectiveness and cost‐effectiveness of early intervention for psychosis (EIP) services has motivated their implementation worldwide. However, complex interventions of such EIP services require local adaptations to successfully match population needs and cultural differences. Latin America is a heterogenous region where EIP services are progressively being adopted. Our aim is to map such initiatives in the region with a focus on implementation outcomes. Methods A scoping review following the Preferred Reporting Items for Systematic review and Meta‐Analysis extension for Scoping Reviews guidelines was conducted. International and regional databases were searched for publications describing EIP programmes in the region. Besides mapping the services, we described implementation outcomes based on the Standards for Reporting Implementation Studies Checklist. Results Ten articles describing seven EIP initiatives from the region were found. Four countries were represented: Argentina, Brazil, Chile and Mexico. The implementation outcomes reporting was heterogenous, although it was possible to ascertain EIP services are feasible and adequate for the region's context. Also, there is some evidence of effectiveness in terms of reducing hospitalizations and improving symptoms. Information about fidelity measures was scarce and there was no information about costs or cost‐effectiveness. Conclusions Only a small proportion of Latin American countries have adopted EIP services. Although these programmes seem to be feasible and effective, data on other implementation outcomes, such as fidelity, cultural appropriateness, cost‐effectiveness and affordability are not available. This might in part explain why this effective approach has not been yet scaled‐up at nationwide levels.

Aceituno, David↗

NASA NTRS1999

Co-evolution for Problem Simplification

This paper explores a co-evolutionary approach applicable to difficult problems with limited failure/success performance feedback. Like familiar "predator-prey" frameworks this algorithm evolves two populations of individuals - the solutions (predators) and the problems (prey). The approach extends previous work by rewarding only the problems that match their difficulty to the level of solut,ion competence. In complex problem domains with limited feedback, this "tractability constraint" helps provide an adaptive fitness gradient that, effectively differentiates the candidate solutions. The algorithm generates selective pressure toward the evolution of increasingly competent solutions by rewarding solution generality and uniqueness and problem tractability and difficulty. Relative (inverse-fitness) and absolute (static objective function) approaches to evaluating problem difficulty are explored and discussed. On a simple control task, this co-evolutionary algorithm was found to have significant advantages over a genetic algorithm with either a static fitness function or a fitness function that changes on a hand-tuned schedule.

Haith, Gary L.↗

NASA NTRS2003

Contributions of the NASA Langley Research Center to the DARPA/AFRL/NASA/ Northrop Grumman Smart Wing Program

An overview of the contributions of the NASA Langley Research Center (LaRC) to the DARPA/AFRL/NASA/ Northrop Grumman Corporation (NGC) Smart Wing program is presented. The overall objective of the Smart Wing program was to develop smart** technologies and demonstrate near-flight-scale actuation systems to improve the aerodynamic performance of military aircraft. NASA LaRC s roles were to provide technical guidance, wind-tunnel testing time and support, and Computational Fluid Dynamics (CFD) analyses. The program was divided into two phases, with each phase having two wind-tunnel entries in the Langley Transonic Dynamics Tunnel (TDT). This paper focuses on the fourth and final wind-tunnel test: Phase 2, Test 2. During this test, a model based on the NGC Unmanned Combat Air Vehicle (UCAV) concept was tested at Mach numbers up to 0.8 and dynamic pressures up to 150 psf to determine the aerodynamic performance benefits that could be achieved using hingeless, smoothly-contoured control surfaces actuated with smart materials technologies. The UCAV-based model was a 30% geometric scale, full-span, sting-mounted model with the smart control surfaces on the starboard wing and conventional, hinged control surfaces on the port wing. Two LaRC-developed instrumentation systems were used during the test to externally measure the shapes of the smart control surface and quantify the effects of aerodynamic loading on the deflections: Videogrammetric Model Deformation (VMD) and Projection Moire Interferometry (PMI). VMD is an optical technique that uses single-camera photogrammetric tracking of discrete targets to determine deflections at specific points. PMI provides spatially continuous measurements of model deformation by computationally analyzing images of a grid projected onto the model surface. Both the VMD and PMI measurements served well to validate the use of on-board (internal) rotary potentiometers to measure the smart control surface deflection angles. Prior to the final entry, NASA LaRC also performed three-dimensional unstructured Navier Stokes CFD analyses in an attempt to predict the potential aerodynamic impact of the smart control surface on overall model forces and moments. Eight different control surface shapes were selected for study at Mach = 0.6, Reynolds number = 3.25 x 10(exp 6), and + 2 deg., 3 deg., 8 deg., and 10 deg.model angles-of-attack. For the baseline, undeflected control surface geometry, the CFD predictions and wind-tunnel results matched well. The agreement was not as good for the more complex aero-loaded control surface shapes, though, because of the inability to accurately predict those shapes. Despite these results, the NASA CFD study served as an important step in studying advanced control effectors.

Florance, Jennifer P.↗

NASA NTRS2005

Prediction of Mechanical Properties of Polymers With Various Force Fields

The effect of force field type on the predicted elastic properties of a polyimide is examined using a multiscale modeling technique. Molecular Dynamics simulations are used to predict the atomic structure and elastic properties of the polymer by subjecting a representative volume element of the material to bulk and shear finite deformations. The elastic properties of the polyimide are determined using three force fields: AMBER, OPLS-AA, and MM3. The predicted values of Young s modulus and shear modulus of the polyimide are compared with experimental values. The results indicate that the mechanical properties of the polyimide predicted with the OPLS-AA force field most closely matched those from experiment. The results also indicate that while the complexity of the force field does not have a significant effect on the accuracy of predicted properties, small differences in the force constants and the functional form of individual terms in the force fields determine the accuracy of the force field in predicting the elastic properties of the polyimide.

Odegard, Gregory M.↗

NASA NTRSDate not supplied

Preliminary Aeroacoustic Measurements from the AART in the NFAC 40-by 80-Foot Wind Tunnel

The primary objective: determine the aerodynamics and acoustics related to an auxiliary propulsor mounted behind an isolated wing in the National Full Scale Aerodynamic Complex 40-by 80-Foot Wind Tunnel. The primary data points match test conditions for in-flow stereo PIV measurements completed in the Ames 7x10 in 2018. The propeller consists of a Sensenich L26H commercial off the shelf blade set and hub, with a 26 inch diameter; propeller performance is measured with an internal balance integrated in the test stand. The wing is a NACA 0015 with a 12 inch chord; 58.5 inches in height for full wing configuration; 40.5 inches in height for the half wing configuration.

Aeroacoustics↗

DOE OSTI2024

Void-Engineered Metamaterial Delay Line with Built-In Impedance Matching for Ultrasonic Applications

Metamaterials exhibit unique ultrasonic properties that are not always achievable with traditional materials. However, the structures and geometries needed to achieve such properties are often complex and difficult to obtain using common fabrication techniques. In the present research work, we report a novel metamaterial acoustic delay line with built-in impedance matching that is fabricated using a common 3D printer. Delay lines are commonly used in ultrasonic inspection when signals need to be separated in time for improved sensitivity. However, if the impedance of the delay line is not perfectly matched with those of both the sensor and the target medium, a strong standing wave develops in the delay line, leading to a lower energy transmission. The presented metamaterial delay line was designed to match the acoustic impedance at both the sensor and target medium interfaces. This was achieved by introducing graded engineered voids with different densities at both ends of the delay line. The measured impedances of the designed metamaterial samples show a good match with the theoretical predictions. The experimental test results with concrete samples show that the acoustic energy transmission is increased by 120% and the standing wave in the delay line is reduced by over a factor of 2 compared to a commercial delay line.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Graph characterization of higher-order structure in atmospheric chemical reaction mechanisms

Atmospheric chemical reactions play an important role in air quality and climate change. While the structure and dynamics of individual chemical reactions are fairly well understood, the emergent properties of the entire atmospheric chemical system, which can involve many different species that participate in many different reactions, are not well described. In this work, we leverage graph-theoretic techniques to characterize patterns of interaction (“motifs”) in three different representations of gas-phase atmospheric chemistry, termed “chemical mechanisms.” These widely used mechanisms, the master chemical mechanism, the GEOS-Chem mechanism, and the Super-Fast mechanism, vary dramatically in scale and application, but they all generally aim to simulate the abundance and variability of chemical species in the atmosphere. This motif analysis quantifies the fundamental patterns of interaction within the mechanisms, which are directly related to their construction. For example, the gas-phase chemistry in the very small Super-Fast mechanism is entirely composed of bimolecular reactions, and its motif distribution matches that of an individual bimolecular reaction well. The larger and more complex mechanisms show emergent motif distributions that differ strongly from any specific reaction type, consistent with their complexity. The proposed motif analysis demonstrates that while these mechanisms all have a similar design goal, their higher-order structure of interactions differs strongly and thus provides a novel set of tools for exploring differences across chemical mechanisms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Privacy-Preserving Real-Time Action Detection in Intelligent Vehicles Using Federated Learning-Based Temporal Recurrent Network

This study introduces a privacy-preserving approach for the real-time action detection in intelligent vehicles using a federated learning (FL)-based temporal recurrent network (TRN). This approach enables edge devices to independently train models, enhancing data privacy and scalability by eliminating central data consolidation. Our FL-based TRN effectively captures temporal dependencies, anticipating future actions with high precision. Extensive testing on the Honda HDD and TVSeries datasets demonstrated robust performance in centralized and decentralized settings, with competitive mean average precision (mAP) scores. The experimental results highlighted that our FL-based TRN achieved an mAP of 40.0% in decentralized settings, closely matching the 40.1% in centralized configurations. Notably, the model excelled in detecting complex driving maneuvers, with mAPs of 80.7% for intersection passing and 78.1% for right turns. These outcomes affirm the model’s accuracy in action localization and identification. The system showed significant scalability and adaptability, maintaining robust performance across increased client device counts. The integration of a temporal decoder enabled predictions of future actions up to 2 s ahead, enhancing the responsiveness. Our research advances intelligent vehicle technology, promoting safety and efficiency while maintaining strict privacy standards.

33 ADVANCED PROPULSION SYSTEMS↗

NASA NTRS1985

The calculation of theoretical chromospheric models and the interpretation of solar spectra from rockets and spacecraft

Solar chromospheric models are described. The models included are based on the observed spectrum, and on the assumption of hydrostatic equilibrium. The calculations depend on realistic solutions of the radiative transfer and statistical equilibrium equations for optically thick lines and continua, and on including the effects of large numbers of lines throughout the spectrum. Although spectroheliograms show that the structure of the chromosphere is highly complex, one-dimensional models of particular features are reasonably successful in matching observed spectra. Such models were applied to the interpretation of chromospheric observations.

Avrett, E. H.↗