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NASA NTRS2002

Computational Thermochemistry of Jet Fuels and Rocket Propellants

The design of new high-energy density molecules as candidates for jet and rocket fuels is an important goal of modern chemical thermodynamics. The NASA Glenn Research Center is home to a database of thermodynamic data for over 2000 compounds related to this goal, in the form of least-squares fits of heat capacities, enthalpies, and entropies as functions of temperature over the range of 300 - 6000 K. The chemical equilibrium with applications (CEA) program written and maintained by researchers at NASA Glenn over the last fifty years, makes use of this database for modeling the performance of potential rocket propellants. During its long history, the NASA Glenn database has been developed based on experimental results and data published in the scientific literature such as the standard JANAF tables. The recent development of efficient computational techniques based on quantum chemical methods provides an alternative source of information for expansion of such databases. For example, it is now possible to model dissociation or combustion reactions of small molecules to high accuracy using techniques such as coupled cluster theory or density functional theory. Unfortunately, the current applicability of reliable computational models is limited to relatively small molecules containing only around a dozen (non-hydrogen) atoms. We propose to extend the applicability of coupled cluster theory- often referred to as the 'gold standard' of quantum chemical methods- to molecules containing 30-50 non-hydrogen atoms. The centerpiece of this work is the concept of local correlation, in which the description of the electron interactions- known as electron correlation effects- are reduced to only their most important localized components. Such an advance has the potential to greatly expand the current reach of computational thermochemistry and thus to have a significant impact on the theoretical study of jet and rocket propellants.

Crawford, T. Daniel↗

NASA NTRS2002

Detecting Uniform Areas for Vicarious Calibration using Landsat TM Imagery: A Study using the Arabian and Saharan Deserts

This paper discusses a method for detecting spatially uniform sites need for radiometric characterization of remote sensing satellites. Such information is critical for scientific research applications of imagery having moderate to high resolutions (<30-m ground sampling distance (GSD)). Previously published literature indicated that areas with the African Saharan and Arabian deserts contained extremely uniform sites with respect to spatial characteristics. We developed an algorithm for detecting site uniformity and applied it to orthorectified Landsat Thematic Mapper (TM) imagery over eight uniform regions of interest. The algorithm's results were assessed using both medium-resolution (30-m GSD) Landsat 7 ETM+ and fine-resolution (<5-m GSD) IKONOS multispectral data collected over sites in Libya and Mali. Fine-resolution imagery over a Libyan site exhibited less than 1 percent nonuniformity. The research shows that Landsat TM products appear highly useful for detecting potential calibration sites for system characterization. In particular, the approach detected spatially uniform regions that frequently occur at multiple scales of observation.

Hilbert, Kent↗

NASA NTRS2004

Consideration of Alternate Working Fluid Properties in Gas Lubricated Foil Journal Bearings

The Oil-Free Turbomachinery Program at the NASA Glenn Research center is committed to, revolutionary improvements in performance, efficiency and reliability of turbomachinery propulsion systems. One of the key breakthroughs by which this goal is being achieved is the maturation of air lubricated foil bearing technology. Through experimental testing, foil bearings have demonstrated a variety of exceptional qualities that show them to have an important role in the future of rotordynamic lubrication. Most of the work done with foil bearings thus far has considered ambient air at atmospheric pressure as the working fluid or lubricating fluid in the bearing. However, special applications of oil-free technology require the use of air at non- standard ambient conditions or completely different working fluids altogether. The NASA Jupiter Icy Moon Orbiter program presents power generation needs far beyond that of any previous space exploration effort. The proposed spacecraft will require significant power generation to provide the propulsion necessary to reach the moons of Jupiter and navigate between them. Once there, extensive scientific research will be conducted that will also present significant power requirements. Such extreme needs require exploring a new method for power generation in space. A proposed solution involves a Brayton cycle nuclear fission reactor. The nature of this application requires reliable performance of all reactor components for many years of operation under demanding conditions. This includes the bearings which will be operating with an alternative working fluid that is a combination of Helium and Xenon gases commonly known as HeXe. This fluid has transport and thermal properties that vary significantly from that of air and the effect of these property differences on bearing performance must be considered. One of the most promising applications of oil-free technology is in aircraft turbine engines. Eliminating the oil supply systems from aircraft engines will lead to significant weight and maintenance reduction. In such applications, the lubricating fluid will be high altitude air. This air will be at much lower pressure than that at sea level. Again this property change will result in a change in bearing performance, and analysis is required to quantify this effect. The study of these alternate working fluid properties will be conducted in two ways: analytically and experimentally. Analytical research will include the use of a mathematical code that can predict film thickness profiles for various ambient conditions. Estimations of load capacity can be made based upon the film thickness trends. These values will then be compared to those obtained from classical rigid bearing analysis. Experimental Research will include testing a foil bearing at a variety of ambient air pressures. The analytical and experimental data will be compared to draw conclusions on bearing performance under alternate working fluid properties.

Smith, Matthew J.↗

NASA NTRS2004

Thermal design trades for SAFIR architecture concepts

SAFIR is a IO-meter, 4 K space telescope optimized for wavelengths between 20 microns and 1 mm. The combination of aperture diameter and telescope temperature will provide a raw sensitivity improvement of more than a factor of 1000 over presently-planned missions. The sensitivity will be comparable to that of the JWST and ALMA, but at the critical far-IR wavelengths where much of the universe's radiative energy has emerged since the origin of stars and galaxies. We examine several of the critical technologies for SAFIR which enable the large cold aperture, and present results of studies examining the telescope optics and the spacecraft thermal architecture. Both the method by which the aperture is filled, and the overall optical design for the telescope can impact the potential scientific return of SAFIR. Thermal architecture that goes far beyond the sunshades developed for the James Webb Space Telescope will be necessary to achieve the desired sensitivity of SAFIR. By combining active and passive cooling at critical points within the observatory, a significant reduction of the required level of active cooling can be obtained.

infrared telescopes↗

NASA NTRS2011

Tests of the Grobner Basis Solution for Lightning Ground Flash Fraction Retrieval

Satellite lightning imagers such as the NASA Tropical Rainfall Measuring Mission Lightning Imaging Sensor (TRMM/LIS) and the future GOES-R Geostationary Lightning Mapper (GLM) are designed to detect total lightning (ground flashes + cloud flashes). However, there is a desire to discriminate ground flashes from cloud flashes from the vantage point of space since this would enhance the overall information content of the satellite lightning data and likely improve its operational and scientific applications (e.g., in severe weather warning, lightning nitrogen oxides studies, and global electric circuit analyses). A Bayesian inversion method was previously introduced for retrieving the fraction of ground flashes in a set of flashes observed from a satellite lightning imager. The method employed a constrained mixed exponential distribution model to describe the lightning optical measurements. To obtain the optimum model parameters (one of which is the ground flash fraction), a scalar function was minimized by a numerical method. In order to improve this optimization, a Grobner basis solution was introduced to obtain analytic representations of the model parameters that serve as a refined initialization scheme to the numerical optimization. In this study, we test the efficacy of the Grobner basis initialization using actual lightning imager measurements and ground flash truth derived from the national lightning network.

Koshak, William↗

NASA NTRS2013

Remote Observations of Reentering Spacecraft Including the Space Shuttle Orbiter

Flight measurement is a critical phase in development, validation and certification processes of technologies destined for future civilian and military operational capabilities. This paper focuses on several recent NASA-sponsored remote observations that have provided unique engineering and scientific insights of reentry vehicle flight phenomenology and performance that could not necessarily be obtained with more traditional instrumentation methods such as onboard discrete surface sensors. The missions highlighted include multiple spatially-resolved infrared observations of the NASA Space Shuttle Orbiter during hypersonic reentry from 2009 to 2011, and emission spectroscopy of comparatively small-sized sample return capsules returning from exploration missions. Emphasis has been placed upon identifying the challenges associated with these remote sensing missions with focus on end-to-end aspects that include the initial science objective, selection of the appropriate imaging platform and instrumentation suite, target flight path analysis and acquisition strategy, pre-mission simulations to optimize sensor configuration, logistics and communications during the actual observation. Explored are collaborative opportunities and technology investments required to develop a next-generation quantitative imaging system (i.e., an intelligent sensor and platform) with greater capability, which could more affordably support cross cutting civilian and military flight test needs.

Horvath, Thomas J.↗

NASA NTRS2020

Dynamic Scheduling: Target of Opportunity Observations of Gravitational Wave Events

The simultaneous detection of electromagnetic and gravitational waves from the coalescence of two neutron stars (GW170817 and GRB170817A) has ushered in a new era of ‘multimessenger’ astronomy, with electromagnetic detections spanning from gamma to radio. This great opportunity for new scientific investigations raises the issue of how the available multimessenger tools can best be integrated to constitute a powerful method to study the transient Universe in particular. To facilitate the classification of possible optical counterparts to gravitational wave events, it is important to optimize the scheduling of observations and the filtering of transients, both key elements of the follow-up process. In this work, we describe the existing workflow whereby telescope networks such as GRANDMA and GROWTH are currently scheduled; we then present modifications we have developed for the scheduling process specifically, so as to face the relevant challenges that have appeared during the latest observing run of Advanced LIGO and Advanced Virgo. We address issues with scheduling more than one epoch for multiple fields within a skymap, especially for large and disjointed localizations. This is done in two ways: by optimizing the maximum number of fields that can be scheduled and by splitting up the lobes within the skymap by right ascension to be scheduled individually. In addition, we implement the ability to take previously observed fields into consideration when rescheduling. We show the improvements that these modifications produce in making the search for optical counterparts more efficient, and we point to areas needing further improvement.

Gravitational waves↗

DOE OSTI2021

Enabling Long-range Exploration in Minimization of Multimodal Functions

We consider the problem of minimizing multi-modal loss functions with a large number of local optima. Since the local gradient points to the direction of the steepest slope in an infinitesimal neighborhood, an optimizer guided by the local gradient is often trapped in a local minimum. To address this issue, we develop a novel nonlocal gradient to skip small local minima by capturing major structures of the loss’s landscape in black-box optimization. The nonlocal gradient is defined by a directional Gaussian smoothing (DGS) approach. The key idea of DGS is to conducts 1D long-range exploration with a large smoothing radius along d orthogonal directions in Rd, each of which defines a nonlocal directional derivative as a 1D integral. Such long-range exploration enables the nonlocal gradient to skip small local minima. The d directional derivatives are then assembled to form the nonlocal gradient. We use the Gauss-Hermite quadrature rule to approximate the d 1D integrals to obtain an accurate estimator. The superior performance of our method is demonstrated in three sets of examples, including benchmark functions for global optimization, and two real-world scientific problems.

Zhang, Jiaxin↗

NASA NTRS1988

A design for a ground-based data management system

An initial design for a ground-based data management system which includes intelligent data abstraction and cataloging is described. The large quantity of data on some current and future NASA missions leads to significant problems in providing scientists with quick access to relevant data. Human screening of data for potential relevance to a particular study is time-consuming and costly. Intelligent databases can provide automatic screening when given relevent scientific parameters and constraints. The data management system would provide, at a minimum, information of availability of the range of data, the type available, specific time periods covered together with data quality information, and related sources of data. The system would inform the user about the primary types of screening, analysis, and methods of presentation available to the user. The system would then aid the user with performing the desired tasks, in such a way that the user need only specify the scientific parameters and objectives, and not worry about specific details for running a particular program. The design contains modules for data abstraction, catalog plan abstraction, a user-friendly interface, and expert systems for data handling, data evaluation, and application analysis. The emphasis is on developing general facilities for data representation, description, analysis, and presentation that will be easily used by scientists directly, thus bypassing the knowledge acquisition bottleneck. Expert system technology is used for many different aspects of the data management system, including the direct user interface, the interface to the data analysis routines, and the analysis of instrument status.

Lambird, Barbara A.↗

DOE OSTI2021

A Mixed-Method Design Approach for Empirically Based Selection of Unbiased Data Annotators

Implicit bias embedded in the annotated data is by far the greatest impediment in the effectual use of supervised machine learning models in tasks involving race, ethics, and geopolitical polarization. For societal good and demonstrable positive impact on wider society, it is paramount to carefully select data annotators and rigorously validate the annotation process. Current approaches to selecting annotators are not sufficiently grounded in scientific principles and are limited at the policy-guidance level, thereby rendering them unusable for machine learning practitioners. This work proposes a new approach based on the mixed-methods design that is functional, adaptable, and simpler to implement in selecting unbiased annotators for any machine learning problem. By demonstrating it on a real-world geopolitical problem, we also identified and ranked key inane profile characteristics towards an empirically-based selection of unbiased data annotators.

Thakur, Gautam Malviya↗

DOE OSTI2026

CDRL: Certification-Driven Reinforcement Learning for Neutrino Flavor Model Discovery

Many scientific discovery problems require searching combinatorial hypothesis spaces under complex domain constraints. Reinforcement learning (RL) offers a promising approach, but existing methods rely on scalar rewards that provide limited information about why candidate solutions fail, leading agents to repeatedly explore invalid regions. We introduce Certification-Driven Reinforcement Learning (CDRL), a framework that leverages structured feedback from symbolic reasoning tools. When a candidate violates domain constraints, these tools produce certificates identifying the actions responsible for failure. CDRL converts these certificates into reusable constraints that eliminate classes of invalid solutions and guide exploration toward valid regions. We evaluate CDRL on neutrino flavor model discovery in theoretical particle physics, where the hypothesis space exceeds $10^{26}$ possible models, and compare it with the state-of-the-art RL approach previously used for this task. Across three theory spaces, CDRL achieves up to 1.95$\times$ higher valid model rates and up to 6.33$\times$ higher neutrino model rates while evaluating up to 4$\times$ fewer candidates. We further extract 40 interpretable rules from search trajectories using a post-hoc decision-tree framework and show that reusing them as soft constraints yields gains of up to 2$\times$ in valid model rates and 3$\times$ in neutrino model discovery across all three theory spaces. These results suggest that CDRL uncovers reusable structure in combinatorial search spaces and provides a general framework for scientific model discovery.

Jha, Piyush [Georgia Tech., Atlanta; Georgia Tech]↗

DOE OSTI2024

SCIMON: Scientific Inspiration Machines Optimized for Novelty

We explore and enhance the ability of neu- ral language models to generate novel scien- tific directions grounded in literature. Work on literature-based hypothesis generation has traditionally focused on binary link prediction— severely limiting the expressivity of hypothe- ses. This line of work also does not focus on optimizing novelty. We take a dramatic depar- ture with a novel setting in which models use as input background contexts (e.g., problems, experimental settings, goals), and output natu- ral language ideas grounded in literature. We present SCIMON, a modeling framework that uses retrieval of “inspirations” from past scien- tific papers, and explicitly optimizes for novelty by iteratively comparing to prior papers and up- dating idea suggestions until sufficient novelty is achieved. Comprehensive evaluations reveal that GPT-4 tends to generate ideas with over- all low technical depth and novelty, while our methods partially mitigate this issue. Our work represents a first step toward evaluating and developing language models that generate new ideas derived from the scientific literature.

Ji, Heng↗

DOE OSTI2026

New approaches to Bayesian uncertainty quantification for Nuclear Science (Final Technical Report)

Inverse problems play a central role in experimentation and theory/data comparisons for many areas of modern Nuclear Physics (NP) and High-Energy Physics (HEP). Bayes’s Theorem is a powerful tool for solving Inverse Problems, providing conceptually transparent and unbiased constraints on theoretical parameters and their uncertainties (“Bayesian Inference”) and enabling the quantification of agreement or tension between models and data. However, analyses based on Bayesian Inference are often challenging for NP and HEP applications, either because of the large number of parameters in the problem, the high computational cost, or both. We propose a multi-institutional collaboration to develop and deploy novel Bayesian analysis tools that advance the scientific scope of a broad range of current and future NP experiments. This project brings together NP domain scientists working on several high-profile NP projects for which new, high-performance Bayesian Uncertainty Quantification (“Bayesian UQ”) methods are essential to carry out the science, and data scientists who are developing state-of-the-art methods applicable to these problems. The NP projects in this proposal comprise measurements of the mass and fundamental nature of the neutrino; study of the Quark-Gluon Plasma that filled the early universe; and mapping of natural and anthropogenic radiation environments. While these NP projects have very different scientific goals, with datasets and analysis approaches that differ significantly, they share common requirements for improving computationally intensive Bayesian analyses using advanced Machine Learning algorithms and will benefit strongly from a coherent effort to develop general solutions. This proposal brings together these projects and forefront ML-based data science algorithms to develop such general solutions. The methods developed in this project will also be more widely applicable, thereby advancing science in the larger Nuclear Physics portfolio.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

Vickers hardness prediction from machine learning methods

Abstract The search for new superhard materials is of great interest for extreme industrial applications. However, the theoretical prediction of hardness is still a challenge for the scientific community, given the difficulty of modeling plastic behavior of solids. Different hardness models have been proposed over the years. Still, they are either too complicated to use, inaccurate when extrapolating to a wide variety of solids or require coding knowledge. In this investigation, we built a successful machine learning model that implements Gradient Boosting Regressor (GBR) to predict hardness and uses the mechanical properties of a solid (bulk modulus, shear modulus, Young’s modulus, and Poisson’s ratio) as input variables. The model was trained with an experimental Vickers hardness database of 143 materials, assuring various kinds of compounds. The input properties were calculated from the theoretical elastic tensor. The Materials Project’s database was explored to search for new superhard materials, and our results are in good agreement with the experimental data available. Other alternative models to compute hardness from mechanical properties are also discussed in this work. Our results are available in a free-access easy to use online application to be further used in future studies of new materials at www.hardnesscalculator.com .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Remembering the Work of Phillip L. Geissler: A Coda to His Scientific Trajectory

Phillip L. Geissler made important contributions to the statistical mechanics of biological polymers, heterogeneous materials, and chemical dynamics in aqueous environments. He devised analytical and computational methods that revealed the underlying organization of complex systems at the frontiers of biology, chemistry, and materials science. In this retrospective we celebrate his work at these frontiers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Multi-head physics-informed neural networks for learning functional priors and uncertainty quantification

In numerous applications, the integration of prior knowledge and historical information is essential, particularly for tasks requiring the solution of ordinary or partial differential equations (ODEs/PDEs) in data-sparse or noisy environments. For instance, achieving accurate solutions to time-dependent PDEs with limited initial condition measurements necessitates an effective strategy for embedding prior knowledge. Hard-parameter sharing architectures in neural networks (NNs) have demonstrated success in both traditional and scientific machine learning domains, facilitating the learning of informative representations. Here, in this study, we introduce a novel, yet efficient, method to enhance physics-informed neural networks (PINNs) by incorporating a multi-head structure that enables the learning of functional priors from both empirical data and governing physical laws. This prior information can then be used to address data sparsity and high-level noise in solving ODE/PDE problems with uncertainty quantification (UQ). The approach, termed Multi-Head PINN (MH-PINN), consists of a shared body NN and multiple head NNs, each corresponding to an individual PINN instance. Our framework for functional prior learning is carried out in two stages: (1) training the MH-PINNs to develop a shared body NN alongside multiple head NNs, and (2) employing these trained head NNs to estimate a prior distribution through a normalizing flow-based density estimator. The learned functional prior can then be applied as a regularization mechanism in deterministic contexts or as an informative prior within a Bayesian inference framework, aiding in the resolution of subsequent ODE/PDE tasks. We evaluate the efficacy of MH-PINNs across five benchmark problems, including a high-dimensional parametric PDE, all characterized by data sparsity or substantial noise levels. Our findings reveal that MH-PINNs deliver accurate solutions and robust UQ, demonstrating adaptability across a range of complex and challenging scenarios.

Bayesian inference↗

DOE OSTI2023

A Stabilizer Framework for the Contextual Subspace Variational Quantum Eigensolver and the Noncontextual Projection Ansatz

Quantum chemistry is a promising application for noisy intermediate-scale quantum (NISQ) devices. However, quantum computers have thus far not succeeded in providing solutions to problems of real scientific significance, with algorithmic advances being necessary to fully utilize even the modest NISQ machines available today. We discuss a method of ground state energy estimation predicated on a partitioning of the molecular Hamiltonian into two parts: one that is noncontextual and can be solved classically, supplemented by a contextual component that yields quantum corrections obtained via a Variational Quantum Eigensolver (VQE) routine. This approach has been termed Contextual Subspace VQE (CS-VQE); however, there are obstacles to overcome before it can be deployed on NISQ devices. The problem we address here is that of the ansatz, a parametrized quantum state over which we optimize during VQE; it is not initially clear how a splitting of the Hamiltonian should be reflected in the CS-VQE ansätze. We propose a “noncontextual projection” approach that is illuminated by a reformulation of CS-VQE in the stabilizer formalism. This defines an ansatz restriction from the full electronic structure problem to the contextual subspace and facilitates an implementation of CS-VQE that may be deployed on NISQ devices. We validate the noncontextual projection ansatz using a quantum simulator and demonstrate chemically precise ground state energy calculations for a suite of small molecules at a significant reduction in the required qubit count and circuit depth.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Selective Removal of Perfluorobutyric Acid Using an Electroactive Ion Exchanger Based on Polypyrrole@Iron Oxide on Carbon Cloth

Perfluorabutyric acid (PFBA) is one classify of perfluoroalkyl and polyfluoroalkyl substances (PFASs), which is applied to wide-spread industry compounds. The removal of PFBA has attracted considerable scientific interest in recent decades because it caused environmental pollutions and human diseases. For removing PFASs from wastewater, the adsorption method has been commonly used for the remediation of PFASs. However, it is usually limited by the inevitable “secondary waster” produced in this treatment process. In this work, PFBA can be removed effectively by synergizing the electrically switched ion exchange (ESIX) and a novel nanostructured ion exchanger. Herein, the nanostructured ion exchanger is designed by coating polypyrrole (PPy) @ Fe 2 O 3 nanoneedle on carbon cloth (PPy@Fe 2 O 3 NN-CC). Overall, results show that PPy@Fe 2 O 3 NN-CC film enhances ion exchange speed and efficiency, which endures its high-capacity adsorption ability and rapid regeneration property, thereby reducing secondary waste. Moreover, ESIX based on PPy@Fe 2 O 3 NN-CC has high selectivity for adsorption of PFBA over Cl - , SO 4 2- and NO 3 - .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗