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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 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

California Bridge to the Electron-Ion Collider (EIC) (Final Technical Report)

This report summarizes the activities and outcomes of DOE Grant DE-SC0022358, a traineeship program designed to prepare students for future nuclear physics research at the Electron-Ion Collider. The project leveraged the California EIC Consortium and statewide academic networks to provide immersive research experiences spanning universities and national laboratories. Participants engaged in theoretical, computational, and experimental research related to EIC physics and took part in professional meetings and collaborative research activities. The program supported student preparation for advanced study and research careers in nuclear physics.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

WE-D-303-00: Computational Phantoms

Modern medical physics deals with complex problems such as 4D radiation therapy and imaging quality optimization. Such problems involve a large number of radiological parameters, and anatomical and physiological breathing patterns. A major challenge is how to develop, test, evaluate and compare various new imaging and treatment techniques, which often involves testing over a large range of radiological parameters as well as varying patient anatomies and motions. It would be extremely challenging, if not impossible, both ethically and practically, to test every combination of parameters and every task on every type of patient under clinical conditions. Computer-based simulation using computational phantoms offers a practical technique with which to evaluate, optimize, and compare imaging technologies and methods. Within simulation, the computerized phantom provides a virtual model of the patient’s anatomy and physiology. Imaging data can be generated from it as if it was a live patient using accurate models of the physics of the imaging and treatment process. With sophisticated simulation algorithms, it is possible to perform virtual experiments entirely on the computer. By serving as virtual patients, computational phantoms hold great promise in solving some of the most complex problems in modern medical physics. In this proposed symposium, we will present the history and recent developments of computational phantom models, share experiences in their application to advanced imaging and radiation applications, and discuss their promises and limitations. Learning Objectives: Understand the need and requirements of computational phantoms in medical physics research Discuss the developments and applications of computational phantoms Know the promises and limitations of computational phantoms in solving complex problems.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Learning nonlinear operators in latent spaces for real-time predictions of complex dynamics in physical systems

Abstract Predicting complex dynamics in physical applications governed by partial differential equations in real-time is nearly impossible with traditional numerical simulations due to high computational cost. Neural operators offer a solution by approximating mappings between infinite-dimensional Banach spaces, yet their performance degrades with system size and complexity. We propose an approach for learning neural operators in latent spaces, facilitating real-time predictions for highly nonlinear and multiscale systems on high-dimensional domains. Our method utilizes the deep operator network architecture on a low-dimensional latent space to efficiently approximate underlying operators. Demonstrations on material fracture, fluid flow prediction, and climate modeling highlight superior prediction accuracy and computational efficiency compared to existing methods. Notably, our approach enables approximating large-scale atmospheric flows with millions of degrees, enhancing weather and climate forecasts. Here we show that the proposed approach enables real-time predictions that can facilitate decision-making for a wide range of applications in science and engineering.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Thermodynamic Stability and Site‐Specific Distribution of Graphitic and Pyridinic Nitrogen in Graphene Moiré on Ru(0001)

Abstract Graphene‐like materials are of interest for large‐scale hydrogen storage applications due to their lightweight, durable, and scalable properties. Nitrogen‐doping minimizes kinetic limitations in diffusion and recombination on surfaces, however, the role of graphitic nitrogen (GN) and pyridinic nitrogen (PN) is not well understood. Nitrogen‐doped graphene is synthesized on Ru(0001) using chemical vapor deposition (CVD) of pyridine and ion irradiation. Scanning tunneling microscopy (STM), x‐ray photoelectron spectroscopy (XPS), and density functional theory (DFT) are used to identify the structure, location, and thermodynamic stability of nitrogen species within the graphene moiré. CVD of pyridine results in a low nitrogen concentration (<0.1at%), while the post‐growth nitrogen ion irradiation allows us to increase the concentration further. The concentration of GN and PN is controlled by varying the ion dose and annealing temperature. Comparison of measured and simulated STM images of GN and PN yield an excellent agreement, allowing us to confidently establish that GN is preferentially located near the center of the Atop region, while PN is located in the valley region of the graphene moiré. This report explicitly confirms the site assignments and provides a foundation for the site synthesis and analysis of structural and electronic properties that drive the reactivity of N‐doped graphene.

Gedara, Buddhika S. A. [Physical and Computational↗
DOE OSTI2022

AI and extreme scale computing to learn and infer the physics of higher order gravitational wave modes of quasi-circular, spinning, non-precessing black hole mergers

We use artificial intelligence (AI) to learn and infer the physics of higher order gravitational wave modes of quasi-circular, spinning, non precessing binary black hole mergers. We trained AI models using 14 million waveforms, produced with the surrogate model NRHybSur3dq8, that include modes up to $\ell$ ≤ 4 and (5,5), except for (4,0) and (4,1), that describe binaries with mass-ratios $\textit{q}$ ≤ 8, individual spins $s^z_{\{1,2\}} \in$[–0.8,0.8], and inclination angle $θ \in$ [0,π]. Our probabilistic AI surrogates can accurately constrain the mass-ratio, individual spins, effective spin, and inclination angle of numerical relativity waveforms that describe such signal manifold. We compared the predictions of our AI models with Gaussian process regression, random forest, k-nearest neighbors, and linear regression, and with traditional Bayesian inference methods through the PyCBC Inference toolkit, finding that AI outperforms all these approaches in terms of accuracy, and are between three to four orders of magnitude faster than traditional Bayesian inference methods. Our AI surrogates were trained within 3.4 hours using distributed training on 1,536 NVIDIA V100 GPUs in the Summit supercomputer.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Using an explicit emission tagging method in global modeling of source‐receptor relationships for black carbon in the Arctic: Variations, sources, and transport pathways

Abstract We introduce an explicit emission tagging technique in the Community Atmosphere Model to quantify source‐region‐resolved characteristics of black carbon (BC), focusing on the Arctic. Explicit tagging of BC source regions without perturbing the emissions provides a physically consistent and computationally efficient approach to establish source‐receptor relationships and transport pathways. Our analysis shows that the contributions of major source regions to the global BC burden are not proportional to the respective emissions due to strong region‐dependent removal rates and lifetimes, while the contributions to BC direct radiative forcing show a near‐linear dependence on their respective contributions to the burden. Arctic BC concentrations, deposition, and source contributions all have strong seasonal variations. Eastern Asia contributes the most to the wintertime Arctic BC burden, but has much less impact on lower‐level concentrations and deposition. Northern Europe emissions are more important to both surface concentration and deposition in winter than in summer. The largest contribution to Arctic BC in the summer is from Northern Asia. Although local emissions contribute less than 10% to the annual mean BC burden and deposition within the Arctic, the per‐emission efficiency is much higher than for non‐Arctic sources. The interannual variability (1996–2005) due to meteorology is small in annual mean BC burden and radiative forcing but is significant in yearly seasonal means over the Arctic. When a slow aging treatment of BC is introduced, the increase of BC lifetime and burden is source dependent. Global BC forcing‐per‐burden efficiency also increases primarily due to changes in BC vertical distributions.

Wang, Hailong↗
DOE OSTI2025

Surrogate Model Integration with MOOSE XFEM for Creep Crack Growth

Ferritic-martensitic steels are key structural materials for advanced reactors but experience time-dependent deformation and damage under prolonged high temperature and irradiation, leading to creep-driven crack initiation and growth. High-fidelity models—crystal plasticity with irradiation mechanisms, phase-field for microstructural evolution, and continuum-damage viscoplasticity—capture the underlying physics but are too computationally intensive for broad design-space exploration and uncertainty quantification. This milestone advances a scalable alternative by integrating a microstructure-sensitive surrogate creep model into the Multiphysics Object-Oriented Simulation Environment (MOOSE) finite element framework and extending it to fracture via the extended finite element method (XFEM). The surrogate model, developed with collaborators at Sandia and Los Alamos National Laboratories, maps relevant microstructural descriptors to the viscoplastic response of HT9. We embed this surrogate within a coupled deformation-damage workflow in MOOSE/XFEM to simulate creep-driven crack initiation and propagation. Implementation enhancements include updates to the material interface, a plastic correction phase involving microstructure evolution, and fracture criteria to ensure numerical robustness and compatibility with the surrogate structure. Demonstrations on canonical creep benchmarks spanning uniaxial and multiaxial states show that the surrogate reproduces key trends of high-fidelity models while substantially reducing computational cost. The resulting capability bridges physics fidelity and performance, providing a practical path to a predictive, microstructure-aware assessment of creep and fracture in reactor materials.

36 - MATERIALS SCIENCE↗
DOE OSTI2020

Two-Layer Dynamic Recycling Model (2L-DRM): Learning from Moisture Tracking Models of Different Complexity

Atmospheric moisture tracking models are used to identify and quantify sources and sinks of water in the atmospheric branch of the hydrologic cycle. These models are primarily used to investigate the origin of moisture resulting in precipitation for particular regions around the globe. Moisture tracking models vary widely in their level of complexity, depending on the number of physical processes represented. Complex models are comprehensive in their physical representation, but computationally much more expensive than simple models, which only focus on specific physical processes and use simplifying assumptions. We present the mathematical derivation of the new two-layer dynamical recycling model (2L-DRM), a simple analytical moisture tracking model that relaxes the vertically-integrated formulation of the original one-layer DRM (Dominguez et al., 2006). By comparing the simple DRM to a very complex moisture tracking model that uses water vapor tracers embedded within the Weather Research and Forecast regional climate model (WRF-WVT) for the North American Monsoon region, we pinpoint the absence of vertical wind shear as the main deficiency in the simple DRM. When comparing both simple models (DRM and 2L-DRM) to the WRF-WVT (which we treat as ‘truth’), the 2L-DRM better captures the spatial extent, the net amount and the temporal variability of precipitation that originates from oceanic and local terrestrial sources. The 2L-DRM is well suited to study the large-scale climatological sources of moisture, and for these applications, performs on-par with the much more complex and computationally demanding WRF-WVT model.

Dominguez, Francina↗
DOE OSTI2013

Fast plane wave density functional theory molecular dynamics calculations on multi-GPU machines

Plane wave pseudopotential (PWP) density functional theory (DFT) calculation is the most widely used method for material simulations, but its absolute speed stagnated due to the inability to use large scale CPU based computers. By a drastic redesign of the algorithm, and moving all the major computation parts into GPU, we have reached a speed of 12 s per molecular dynamics (MD) step for a 512 atom system using 256 GPU cards. This is about 20 times faster than the CPU version of the code regardless of the number of CPU cores used. Our tests and analysis on different GPU platforms and configurations shed lights on the optimal GPU deployments for PWP-DFT calculations. An 1800 step MD simulation is used to study the liquid phase properties of GaInP.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Accurate noncovalent interactions in atomistic systems via quantum Drude oscillators

Accurately modeling polarization and van der Waals (vdW) interactions in atomistic systems typically requires high-level quantum-mechanical methods that are computationally expensive, hence limited in applicability. To address this challenge, efficient yet physically grounded models are needed—ones that not only enable accurate predictions but also provide insight into how noncovalent interactions scale in complex molecular and material systems. This review highlights the quantum Drude oscillator (QDO) model, a physically motivated and computationally efficient framework that captures the essential features of electronic response, including polarization and dispersion forces, across a wide range of chemical and material systems. We discuss how the QDO model quantitatively reproduces the polarization response of many-electron atoms and how key components of noncovalent interactions—exchange-repulsion, polarization, and dispersion—emerge naturally in QDO dimers. Furthermore, the model provides predictive scaling laws that elucidate trends in polarizability and dispersion across the periodic table and in molecular assemblies. By uniting interpretability, accuracy, and efficiency, the QDO model offers a versatile approach for modeling noncovalent interactions in systems ranging from isolated molecules to complex condensed phases and nanostructured materials.

Khabibrakhmanov, Almaz [Univ. of Luxembourg, Luxem↗
DOE OSTI2016

A Theoretical Framework for Calibration in Computer Models: Parametrization, Estimation and Convergence Properties

Calibration parameters in deterministic computer experiments are those attributes that cannot be measured or available in physical experiments. Here, an approach to estimate them by using data from physical experiments and computer simulations. A theoretical framework is given which allows us to study the issues of parameter identifiability and estimation. We define the L 2 -consistency for calibration as a justification for calibration methods. It is shown that a simplified version of the original KO method leads to asymptotically L 2 -inconsistent calibration. This L 2 -inconsistency can be remedied by modifying the original estimation procedure. A novel calibration method, called the L 2 calibration, is proposed and proven to be L 2 -consistent and enjoys optimal convergence rate. Furthermore a numerical example and some mathematical analysis are used to illustrate the source of the L 2 -inconsistency problem.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Energetic particle transport in 3D equilibrium. Final report

In this project, we have further developed the state-of-the-art fusion simulation code, gyrokinetic toroidal code (GTC), for studying the energetic particle (EP) transport in the 3D equilibrium. We have applied the new capabilities to simulate the EP transport by the Alfven eigenmodes in stellarators and by 3D magnetic islands in tokamaks. As part of V&V efforts for 3D capability, the 3D capabilities of GTC have been applied to study thermal transport in stellarators and tokamak with 3D magnetic fields by microturbulence, which could cause additional EP loss. Effects magnetic islands on neoclassical bootstrap current have also been studied. The computational capability developed and physics learned in this project are in support of fusion SciDAC Center for Integrated Simulation of Energetic Particles in Burning Plasmas (ISEP). During this project, the PI has supervised 6 postdoctoral researchers and 4 PhD students at the University of California, Irvine. A complete list of 49 publications and 23 invited talks partially supported by this grant since 7/2015 appears at the end of this report. Five key publications closely related to this project are highlighted in this report.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1988

Computer networks for remote laboratories in physics and engineering

This paper addresses a relatively new approach to scientific research, telescience, which is the conduct of scientific operations in locations remote from the site of central experimental activity. A testbed based on the concepts of telescience is being developed to ultimately enable scientific researchers on earth to conduct experiments onboard the Space Station. This system along with background materials are discussed.

Starks, Scott↗
NASA NTRS1994

A Simple Physical Optics Algorithm Perfect for Parallel Computing Architecture

A reflector antenna computer program based upon a simple discreet approximation of the radiation integral has proven to be extremely easy to adapt to the parallel computing architecture of the modest number of large-gain computing elements such as are used in the Intel iPSC and Touchstone Delta parallel machines.

reflector antenna Intel iPSC Touchstone Delta↗