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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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At least 811 records · Page 45

All sources NASA NTRS DOE OSTI

NASA NTRS2003

Applying Reflective Middleware Techniques to Optimize a QoS-enabled CORBA Component Model Implementation

Although existing CORBA specifications, such as Real-time CORBA and CORBA Messaging, address many end-to-end quality-of service (QoS) properties, they do not define strategies for configuring these properties into applications flexibly, transparently, and adaptively. Therefore, application developers must make these configuration decisions manually and explicitly, which is tedious, error-prone, and open sub-optimal. Although the recently adopted CORBA Component Model (CCM) does define a standard configuration framework for packaging and deploying software components, conventional CCM implementations focus on functionality rather than adaptive quality-of-service, which makes them unsuitable for next-generation applications with demanding QoS requirements. This paper presents three contributions to the study of middleware for QoS-enabled component-based applications. It outlines rejective middleware techniques designed to adaptively (1) select optimal communication mechanisms, (2) manage QoS properties of CORBA components in their contain- ers, and (3) (re)con$gure selected component executors dynamically. Based on our ongoing research on CORBA and the CCM, we believe the application of rejective techniques to component middleware will provide a dynamically adaptive and (re)configurable framework for COTS software that is well-suited for the QoS demands of next-generation applications.

Wang, Nanbor↗

NASA NTRSDate not supplied

Splashdown Visualization of Spent Stages

The state of the art for many Earth-to-orbit trajectory analysis toolsets used at NASA is somewhat dated in terms of the languages they are written in and their user interfaces. Many of these programs are written in languages like Fortran or C that are no longer considered modern in the technology industry, and are command-line based without any means of interpreting the data outputs. This presentation is meant to demonstrate a specific use case for a newly developed web app that visualizes the output data for one of these tools. Specifically, one key usage is to investigate and validate launches for notional multi-stage vehicle concepts to various non-standard high-inclination orbits. Some NASA requirements dictate that trajectories be designed such that no surviving debris lands closer than 200 nautical miles (nm) from foreign landmasses or 27 nm from the continental United States, therefore validating re-entry locations of spent stages is an integral part of the launch planning process. In addition, at programmatic levels it can prove insightful and clarifying for the decision-making process to enhance the technical results of numerical simulations with visualizations. The intent with this tool is to provide the mission analyst and program level management with an intuitive and clear grasp of key information on possible mission scenarios either departing from or arriving at Earth, and in the future, the moon or Mars as well. The software tool was developed with an agile development approach and utilizes the latest frameworks and technologies. The front end uses the React JavaScript library for making a state of the art frontend and a backend based on the Django Python framework for handling data using Python’s powerful and free scientific libraries. In addition, the CesiumJS open-source library is key for visualizing these end-to-end trajectories on a high-resolution Earth model. The presentation will demonstrate the current capability and tested use cases.

Jack Agolli↗

DOE OSTI2025

Open World Dempster-Shafer Theory/The Transferable Belief Model with Intervals: A Practitioner's Guide to DST and TBM

Dempster-Shafer theory (DST) is a mathematical framework that allows for uncertainty or ignorance to be quantified and included when making predictions from evidence. This is in contrast to Bayesian theory, which does not allow for any quantification of ignorance. The framework is described in great detail in [7]. DST is particularly useful for problems where the inclusion of additional evidence (for example, data from another sensor) could lead to a different conclusion. Thus, it is a useful data fusion method, especially in applications not suited to maximum likelihood or maximum a posteriori estimations due to limited samples or incomplete prior knowledge.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

IDAES-PSE 2.7.0 Release

The Institute for the Design of Advanced Energy Systems (IDAES) Integrated Platform is a versatile computational environment offering extensive process systems engineering (PSE) capabilities for optimizing the design and operation of complex, interacting technologies and systems. IDAES enables users to efficiently search vast, complex design spaces to discover the lowest cost solutions while supporting the full process modeling lifecycle, from conceptual design to dynamic optimization and control. The extensible, open platform empowers users to create models of novel processes and rapidly develop custom analyses, workflows, and end-user applications. IDAES-PSE 2.7.0 Release Highlights New features: AutoScaler and CustomScalerBase classes: Such tools are the core of the new scaling framework being implemented in IDAES. Wider adoption of scaling tools among users will result in quicker and more robust model solutions. Scaler for equilibrium reactor and saponification properties: These scaler models are examples to follow for how to use the new scaling tools. ONNX Surrogate support from Optimization & Machine Learning Toolkit (OMLT): ONNX is an open standard format to save and load ML/AI models that is widely supported by all major frameworks. This capability makes it easier for IDAES users to create surrogate models and use them without having to support each framework individually. 1D Membrane Model for CO2 Capture and Utilization: Supports ongoing efforts for modeling and optimizing polymer membrane processes for CO2 capture and conversion into formic acid. StreamScaler unit model: Unrelated to the CustomScalerBase, this unit model allows a stream’s extensive variables to be scaled by a fixed factor. This allows streams being processed by multiple units in parallel to be scaled down to unit scale and scaled back up to process scale. Bug fixes or improvements: Scaling, EoS, Diagnostics tool, Modular Properties, tests & documentation Deprecations: Old Cubic EoS

AS↗

DOE OSTI2024

High-Entropy Metal-Organic Frameworks (HEMOFs): A New Frontier in Materials Design for CO 2 Utilization

High-entropy materials (HEMs) emerged as promising candidates for a diverse array of chemical transformations, including CO 2 utilization. However, traditional HEMs catalysts are nonporous, limiting their activity to surface sites. Designing HEMs with intrinsic porosity can open the door toward enhanced reactivity while maintaining the many benefits of high configurational entropy. Here, in this study, a synergistic experimental, analytical, and theoretical approach to design the first high-entropy metal-organic frameworks (HEMOFs) derived from polynuclear metal clusters is implemented, a novel class of porous HEMs that is highly active for CO 2 fixation under mild conditions and short reaction times, outperforming existing heterogeneous catalysts. HEMOFs with up to 15 distinct metals are synthesized (the highest number of metals ever incorporated into a single MOF) and, for the first time, homogenous metal mixing within individual clusters is directly observed via high-resolution scanning transmission electron microscopy. Importantly, density functional theory studies provide unprecedented insight into the electronic structures of HEMOFs, demonstrating that the density of states in heterometallic clusters is highly sensitive to metal composition. This work dramatically advances HEMOF materials design, paving the way for further exploration of HEMs and offers new avenues for the development of multifunctional materials with tailored properties for a wide range of applications.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Next-to-$\mathrm{MHV}$ Yang-Mills kinematic algebra

Kinematic numerators of Yang-Mills scattering amplitudes possess a rich Lie algebraic structure that suggest the existence of a hidden infinite-dimensional kinematic algebra. Explicitly realizing such a kinematic algebra is a longstanding open problem that only has had partial success for simple helicity sectors. In past work, we introduced a framework using tensor currents and fusion rules to generate BCJ numerators of a special subsector of NMHV amplitudes in Yang-Mills theory. Here we enlarge the scope and explicitly realize a kinematic algebra for all NMHV amplitudes. Master numerators are obtained directly from the algebraic rules and through commutators and kinematic Jacobi identities other numerators can be generated. Inspecting the output of the algebra, we conjecture a closed-form expression for the master BCJ numerator up to any multiplicity. We also introduce a new method, based on group algebra of the permutation group, to solve for the generalized gauge freedom of BCJ numerators. It uses the recently introduced binary BCJ relations to provide a complete set of NMHV kinematic numerators that consist of pure gauge.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

A nonhydrostatic formulation for MPAS-Ocean

The Model for Prediction Across Scales-Ocean (MPAS-Ocean) is an open-source, global ocean model and is one component of a family of climate models within the MPAS framework, including atmosphere, sea-ice, and land-ice models. Here, in this work, a new formulation for the ocean model is presented that solves the nonhydrostatic, incompressible Boussinesq equations on an unstructured, staggered, z-level grid. The introduction of this nonhydrostatic capability is necessary for the resolution of internal wave dynamics and large eddy simulations. Compared to the standard, hydrostatic formulation, a nonhydrostatic pressure solver and a vertical momentum equation are added, where the PETSc (Portable Extensible Toolkit for Scientific Computation) library is used for the inversion of a large sparse system for the nonhydrostatic pressure. Numerical results on a stratified seiche, internal solitary wave, overflow and lock-exchange test cases are presented, and the parallel efficiency of the code is evaluated using up to 1024 processors.

3D Poisson equation↗

DOE OSTI2025

A nonhydrostatic formulation for MPAS-Ocean

3D Poisson equation↗

DOE OSTI2025

Enhancing tandem mass spectrometry-based metabolite annotation with online chemical labeling

Abstract Metabolite identification in non-targeted mass spectrometry-based metabolomics remains a major challenge due to limited spectral library coverage and difficulties in predicting metabolite fragmentation patterns. Here, we introduce Multiplexed Chemical Metabolomics (MCheM), which employs orthogonal post-column derivatization reactions integrated into a unified mass spectrometry data framework. MCheM generates orthogonal structural information that substantially improves metabolite annotation through in silico spectrum matching and open-modification searches, offering a powerful new toolbox for the structure elucidation of unknown metabolites at scale.

Science & Technology - Other Topics↗

DOE OSTI2026

Small-molecule modulation of β-arrestins

β-Arrestins are multifunctional regulators of G-protein-coupled receptor (GPCR) signalling and orchestrate diverse downstream signalling events and physiological responses across the GPCR superfamily. Although GPCR pharmacology has advanced to target orthosteric and allosteric sites, as well as G proteins and GPCR kinases, direct chemical tools to modulate β-arrestin activities have remained conspicuously absent. Here we report the identification of small-molecule inhibitors that selectively target β-arrestins and delineate their mechanism of action through integrated pharmacological, biochemical, biophysical and structural analyses. These inhibitors disrupt β-arrestin engagement with agonist-activated GPCRs, impairing desensitization, internalization and β-arrestin-dependent physiological functions while sparing G protein–receptor coupling. Cryo-electron microscopy, molecular dynamics simulations and structure-guided mutagenesis reveal that one modulator, Cmpd-5, engages a pocket within the central crest of β-arrestin1 formed by the middle, C and lariat loops, a critical receptor-binding interface, stabilizing a distinct conformation that is incompatible with full β-arrestin–receptor engagement. Together, these findings establish a mechanistic framework for β-arrestin modulation, reveal a novel allosteric site for structure-based drug design, and open new avenues for transducer-targeted, pathway-specific GPCR therapeutic agents.

Kahsai, Alem W. [Duke University, Durham, NC (Unit↗

DOE OSTI2025

Investigation of divertor detachment induced through neon seeding and density ramp on HL-3

A new self-consistent 1D scrape-off layer model has been recently developed in BOUT++ framework, named SD1D, which includes equations for various particle species (e.g. main plasma, neutrals and impurities) and couples open databases like ADAS and AMJUEL. It is able to quickly and effectively simulate divertor detachment experiments. In this work, a typical detachment experiment (shot #6270) on HL-3 with neon seeding is simulated using the SD1D code. It is found that the target electron temperature and the target ion saturation current in the simulations are consistent with experimental results measured by Langmuir probes on the target plate. The variation of D α radiation intensity in the divertor is qualitatively similar to the measured D α signal. Following the experimental validations, different upstream densities are set in the simulations to study the impurity distribution under different plasma density conditions. It is found that increasing upstream density can be helpful for the control of the neon radiation front (closer to the target). In this work we also compare two detachment regimes in simulations. Based on the same initial experimental parameters (shot #6270) on HL-3, a scan of upstream density and a scan of neon seeding rate are carried out respectively. It is found that the role of atomic and molecular processes is different in the two detachment regimes. The current density roll-over is ascribed to a drop in the divertor ion source, and the variation of D α radiation intensity via different excitation channels is associated with the relevant collisional reaction sources.

BOUT++↗

DOE OSTI2025

Quantum simulations of nuclear resonances with variational methods

Background: The many-body nature of nuclear physics problems poses significant computational challenges. These challenges become even more pronounced when studying the resonance states of nuclear systems, which are governed by the non-Hermitian Hamiltonian. Quantum computing, particularly for quantum many-body systems, offers a promising alternative, especially within the constraints of current noisy intermediate-scale quantum (NISQ) devices. Purpose: This work aims to simulate nuclear resonances using quantum algorithms by developing a variational framework compatible with non-Hermitian Hamiltonians and implementing it fully on a quantum simulator. Methods: We employ the complex scaling technique to extract resonance positions classically and adapt it for quantum simulations using a two-step algorithm. First, we transform the non-Hermitian Hamiltonian into a Hermitian form by using the energy variance as a cost function within a variational framework. Second, we perform 𝜃-trajectory calculations to determine optimal resonance positions in the complex energy plane. To address resource constraints on NISQ devices, we utilize Gray code (GC) encoding to reduce qubit requirements. Results: We first validate our approach using a schematic potential model that mimics a nuclear potential, successfully reproducing known resonance energies with high fidelity. We then extend the method to a more realistic 𝛼−𝛼 nuclear potential and compute the 𝐷- and 𝐺-wave resonance energies with a basis size of 𝑁=16, using only four qubits. The quantum simulation results closely match the classical values, demonstrating the feasibility of our approach. Conclusions: This study demonstrates, for the first time, that the complete 𝜃-trajectory method can be implemented on a quantum computer without relying on any classical input beyond the Hamiltonian. The results establish a scalable and efficient quantum framework for simulating resonance phenomena in nuclear systems. This work represents a significant step toward quantum simulations of open quantum systems and lays the foundation for future investigations into resonance structures in nuclear, atomic, and molecular physics.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

AUTOPERF

AutoPerf is a collection of modules for low-overhead performance monitoring on HPC systems, the modules collect monitoring data such as MPI data, network counter data etc. Autoperf modules interoperate with the Open source Darshan software (xgitlab.cels.anl.gov/darshan/) as submodules and leverages the Darshan's log recording and analysis framework.

CHUNDURI, DEVISUDHEER KUMAR↗

NASA NTRS2003

A Collection of Nonlinear Aircraft Simulations in MATLAB

Nonlinear six degree-of-freedom simulations for a variety of aircraft were created using MATLAB. Data for aircraft geometry, aerodynamic characteristics, mass / inertia properties, and engine characteristics were obtained from open literature publications documenting wind tunnel experiments and flight tests. Each nonlinear simulation was implemented within a common framework in MATLAB, and includes an interface with another commercially-available program to read pilot inputs and produce a three-dimensional (3-D) display of the simulated airplane motion. Aircraft simulations include the General Dynamics F-16 Fighting Falcon, Convair F-106B Delta Dart, Grumman F-14 Tomcat, McDonnell Douglas F-4 Phantom, NASA Langley Free-Flying Aircraft for Sub-scale Experimental Research (FASER), NASA HL-20 Lifting Body, NASA / DARPA X-31 Enhanced Fighter Maneuverability Demonstrator, and the Vought A-7 Corsair II. All nonlinear simulations and 3-D displays run in real time in response to pilot inputs, using contemporary desktop personal computer hardware. The simulations can also be run in batch mode. Each nonlinear simulation includes the full nonlinear dynamics of the bare airframe, with a scaled direct connection from pilot inputs to control surface deflections to provide adequate pilot control. Since all the nonlinear simulations are implemented entirely in MATLAB, user-defined control laws can be added in a straightforward fashion, and the simulations are portable across various computing platforms. Routines for trim, linearization, and numerical integration are included. The general nonlinear simulation framework and the specifics for each particular aircraft are documented.

Frederico R Garza↗

DOE OSTI2021

Risk Management for Distributed Energy Resources

The National Institute of Standards and Technology will be hosting on Tuesday, February 2 and Wednesday, February 3, 2021, the second workshop in a new series focusing on the Open Security Controls Assessment Language. NREL extended the scope of the DERCF to include the NIST Risk Management Framework (RMF), addressing the challenges faced by federal energy managers when complying with the NIST RMF for DER systems. The NIST RMF is a cyclical process designed to incorporate principles of security and risk management into an organization’s system policies and procedures. The DER-RM will be downloadable application that runs locally and documents all the major requirements for achieving Authority to Operate the DER.

cybersecurity↗

DOE OSTI2022

Semi-empirical quantum optics for mid-infrared molecular nanophotonics

Nanoscale infrared (IR) resonators with sub-diffraction limited mode volumes and open geometries have emerged as new platforms for implementing cavity quantum electrodynamics at room temperature. The use of IR nanoantennas and tip nanoprobes to study strong light–matter coupling of molecular vibrations with the vacuum field can be exploited for IR quantum control with nanometer spatial and femtosecond temporal resolution. In order to advance the development of molecule-based quantum nanophotonics in the mid-IR, we propose a generally applicable semi-empirical methodology based on quantum optics to describe light–matter interaction in systems driven by mid-IR femtosecond laser pulses. The theory is shown to reproduce recent experiments on the acceleration of the vibrational relaxation rate in infrared nanostructures. It also provides physical insights on the implementation of coherent phase rotations of the near-field using broadband nanotips. We then apply the quantum framework to develop general tip-design rules for the experimental manipulation of vibrational strong coupling and Fano interference effects in open infrared resonators. We finally propose the possibility of transferring the natural anharmonicity of molecular vibrational levels to the resonator near-field in the weak coupling regime to implement intensity-dependent phase shifts of the coupled system response with strong pulses and develop a vibrational chirping model to understand the effect. The semi-empirical quantum theory is equivalent to first-principles techniques based on Maxwell’s equations, but its lower computational cost suggests its use as a rapid design tool for the development of strongly coupled infrared nanophotonic hardware for applications ranging from quantum control of materials to quantum information processing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Kullback–Leibler Divergence of an Open-Queuing Network of a Cell-Signal-Transduction Cascade

Queuing networks (QNs) are essential models in operations research, with applications in cloud computing and healthcare systems. However, few studies have analyzed the cell’s biological signal transduction using QN theory. This study entailed the modeling of signal transduction as an open Jackson’s QN (JQN) to theoretically determine cell signal transduction, under the assumption that the signal mediator queues in the cytoplasm, and the mediator is exchanged from one signaling molecule to another through interactions between the signaling molecules. Each signaling molecule was regarded as a network node in the JQN. The JQN Kullback–Leibler divergence (KLD) was defined using the ratio of the queuing time (λ) to the exchange time (μ), λ/μ. The mitogen-activated protein kinase (MAPK) signal-cascade model was applied, and the KLD rate per signal-transduction-period was shown to be conserved when the KLD was maximized. Our experimental study on MAPK cascade supported this conclusion. This result is similar to the entropy-rate conservation of chemical kinetics and entropy coding reported in our previous studies. Thus, JQN can be used as a novel framework to analyze signal transduction.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Prediction of α $IIb$ $β$ 3 integrin structures along its minimum free energy activation pathway

The adhesion protein integrin is a transmembrane heterodimer that plays a pivotal role in cellular processes such as cell signaling and cell migration. To execute its function, integrin undergoes extensive conformational changes from a bent-closed to an extended-open state. Resolving the structures across these changes remains a challenge with both experimental and computational methods, but it is crucial for understanding the activation mechanism of integrin. We address this challenge for the platelet integrin α IIb β 3 by employing finite temperature string method with structures of the images along the initial guess path generated by a multiscale data-driven framework. The full-length all-atom structures along the resulting minimum free energy path between the inactive bent-closed and active extended-open states of α IIb β 3 integrin are consistent with a variety of experimentally resolved structures. Changes in these predicted structures along the path show that the extension and separation of the α and β subunits from the bent-closed to the extended-open state require correlated movements between the subdomain pairs in α IIb β 3 . Furthermore, these results provide new insights into integrin activation mechanism, and the predicted structures have potential applications in guiding the design of integrin-targeting therapeutics.

Dasetty, Siva [University of Chicago, IL (United S↗