Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “computational physics”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,639 records · Page 91
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Quantum Accelerators for High-performance Computing Systems

We define some of the programming and system-level challenges facing the application of quantum processing to high-performance computing. Alongside barriers to physical integration, prominent differences in the execution of quantum and conventional programs challenges the intersection of these computational models. Following a brief overview of the state of the art, we discuss recent advances in programming and execution models for hybrid quantum-classical computing. We discuss a novel quantum-accelerator framework that uses specialized kernels to offload select workloads while integrating with existing computing infrastructure. We elaborate on the role of the host operating system to manage these unique accelerator resources, the prospects for deploying quantum modules, and the requirements placed on the language hierarchy connecting these different system components. We draw on recent advances in the modeling and simulation of quantum computing systems with the development of architectures for hybrid high-performance computing systems and the realization of software stacks for controlling quantum devices. Finally, we present simulation results that describe the expected system-level behavior of high-performance computing systems composed from compute nodes with quantum processing units. We describe performance for these hybrid systems in terms of time-to-solution, accuracy, and energy consumption, and we use simple application examples to estimate the performance advantage of quantum acceleration.

Humble, Travis↗
NASA NTRSDate not supplied

Performance of Coupled Physics Solvers for Multidisciplinary Hypersonic Flow Simulations on Several Classes of Computer Architectures

The application of hypersonic flow simulation tools to realistic flight scenarios will require the coupling of multiple physical effects to the baseline fluid dynamics. Such multiphysics effects can include the aerooelastic response of the airframe or engine components, dynamic transport of atmospheric particles, the deformation of solid-fluid interfaces that can ablate, pyrolyze, or erode, as well as a host of other processes, all of which are governed by unique sets of physical equations and models. Coupling multiple (and potentially disparate) physics solvers to a robust compressible flow solver poses additional challenges related to the stability, performance and scalability of the combined solver. The choices made during the software design process can therefore lead to a variation in simulation efficiency across different computer architectures. In this paper, we will consider two representative multiphysics hypersonic flow scenarios: the interaction of solid particulates with the flow field created by a hypersonic lifting body and the aerooelastic deformation of a model airframe under high-Mach-number flow conditions. For these simulations we explore the behavior of several hypersonic simulation tools, including Kestrel, FUN3D, US3D, and JENRE multiphysics framework, on several high performance computing systems containing various CPU and GPU architectures.

architecture↗
DOE OSTI2021

Indexed improvements for real-time trotter evolution of a (1 + 1) field theory using NISQ quantum computers

Today's quantum computers offer the possibility of performing real-time calculations for quantum field theory scattering processes motivated by high energy physics. In order to follow the successful roadmap which has been established for the calculation of static properties at Euclidean time, it is crucial to develop new algorithmic methods to deal with the limitations of current noisy intermediate-scale quantum (NISQ) devices and to establish quantitative measures of the progress made with different devices. In this paper, we report recent progress in these directions. We show that nonlinear aspects of the trotter errors allow us to take much larger step then suggested by low-order analysis. This is crucial to reach physically relevant time scales with today's NISQ technology. We propose to use an index averaging absolute values of the difference between the accurately calculated trotter evolution of site occupations and their actual measurements on NISQ machines (G index) as a measure to compare results that have been obtained from different hardware platforms. Using the transverse Ising model in one spatial dimension with four sites we apply this metric across several hardware platforms. We study the results including readout mitigation and Richardson extrapolations and show that the mitigated measurements are very effective based on the analysis of the trotter step size modifications. Furthermore, we discuss how this advance in the trotter step size procedures can improve quantum computing physics scattering results and how this technical advance can be applied to other machines and noise mitigation methods.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Validation of the National Solar Radiation Database (NSRDB) (2005-2012): Preprint

Publicly accessible, high-quality, long-term, satellite-based solar resource data is foundational and critical to solar technologies to quantify system output predictions and deploy solar energy technologies in grid-tied systems. Solar radiation models have been in development for more than three decades. For many years, the National Renewable Energy Laboratory (NREL) developed and/or updated such models through the National Solar Radiation Data Base (NSRDB). There are two widely used approaches to derive solar resource data from models: (a) an empirical approach that relates ground-based observations to satellite measurements and (b) a physics-based approach that considers the radiation received at the satellite and creates retrievals to estimate clouds and surface radiation. Although empirical methods have been traditionally used for computing surface radiation, the advent of faster computing has made operational physical models viable. The Global Solar Insolation Project (GSIP) is an operational physical model from the National Oceanic and Atmospheric Administration (NOAA) that computes global horizontal irradiance (GHI) using the visible and infrared channel measurements from the Geostationary Operational Environmental Satellites (GOES) system. GSIP uses a two-stage scheme that first retrieves cloud properties and then uses those properties in the Satellite Algorithm for Surface Radiation Budget (SASRAB) model to calculate surface radiation. NREL, the University of Wisconsin, and NOAA have recently collaborated to adapt GSIP to create a high temporal and spatial resolution data set. The product initially generates the cloud properties using the AVHRR Pathfinder Atmospheres-Extended (PATMOS-x) algorithms [3], whereas the GHI is calculated using SASRAB. Then NREL implements accurate and high-resolution input parameters such as aerosol optical depth (AOD) and precipitable water vapor (PWV) to compute direct normal irradiance (DNI) using the DISC model. The AOD and PWV, temperature, and pressure data are also combined with the MMAC model to simulate solar radiation under clear-sky conditions. The current NSRDB update is based on a 4-km x 4-km resolution at a 30-minute time interval, which has a higher temporal and spatial resolution. This paper demonstrates the evaluation of the data set using ground-measured data and detailed evaluation statistics. The result of the comparison shows a good correlation to the NSRDB data set. Further, an outline of the new version of the NSRDB and future plans for enhancement and improvement are provided.

14 SOLAR ENERGY↗
DOE OSTI2024

Quantum surrogate models for uncertainty quantification

Surrogate models are a critical ingredient to computation-based design and validation of many DOE mission-relevant physical systems. When first-principles computation of properties of a physical systems becomes pro hibitive, surrogate models are the only path towards achieving tasks such as uncertainty quantification (UQ), exploration of design space, and validation of design choices. In this project we have developed and demonstrated a new surro gate modeling paradigm for complex models that is data-driven, non-intrusive, and has the potential to be versatile and equipped with performance guaran tees. This combination of features is absent in existing surrogate modeling tools. The framework we have developed in this project exploits a quantum-classical correspondence to establish a quantum system that mimics the dynamics of the classical Hamiltonian system from which data in the form of temporal snapshots is provided. Since quantum dynamics propagates distributions over observables, the framework is naturally suited to propagation of epistemic uncertainties in the form of distributions over initial state and parametric uncertainties. In this project, we take the first step in establishing this novel framework by deriving a quantization and de-quantization procedure, demonstrating the accuracy of the quantum surrogate models these define using two model systems, and defining the next steps in maturing the framework towards a tool applicable to Sandia mission-relevant problems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Reduced‐Order Probabilistic Emulation of Physics‐Based Ring Current Models: Application to RAM‐SCB Particle Flux

Abstract In this work, we address the computational challenge of large‐scale physics‐based simulation models for the ring current. Reduced computational cost allows for significantly faster than real‐time forecasting, enhancing our ability to predict and respond to dynamic changes in the ring current, valuable for space weather monitoring and mitigation efforts. Additionally, it can also be used for a comprehensive investigation of the system. Thus, we aim to create an emulator for the Ring current‐Atmosphere interactions Model with Self‐Consistent magnetic field (RAM‐SCB) particle flux that not only improves efficiency but also facilitates forecasting with reliable estimates of prediction uncertainties. The probabilistic emulator is built upon the methodology developed by Licata and Mehta (2023), https://doi.org/10.1029/2022sw003345 . A novel discrete sampling is used to identify 30 simulation periods over 20 years of solar and geomagnetic activity. Focusing on a subset of particle flux, we use Principal Component Analysis for dimensionality reduction and Long Short‐Term Memory (LSTM) neural networks to perform dynamic modeling. Hyperparameter space was explored extensively resulting in about 5% median symmetric accuracy across all data sets for one‐step dynamic prediction. Using a hierarchical ensemble of LSTMs, we have developed a reduced‐order probabilistic emulator (ROPE) tailored for time‐series forecasting of particle flux in the ring current. This ROPE offers accurate predictions of omnidirectional flux at a single energy with no pitch angle information, providing robust predictions on the test set with an error score below 11% and calibration scores under 8% with bias under 2% providing a significant speed up as compared to the full RAM‐SCB run.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

MO-A-9A-01: Innovation in Medical Physics Practice: 3D Printing Applications

3D printing, also called additive manufacturing, has great potential to advance the field of medicine. Many medical uses have been exhibited from facial reconstruction to the repair of pulmonary obstructions. The strength of 3D printing is to quickly convert a 3D computer model into a physical object. Medical use of 3D models is already ubiquitous with technologies such as computed tomography and magnetic resonance imaging. Thus tailoring 3D printing technology to medical functions has the potential to impact patient care. This session will discuss applications to the field of Medical Physics. Topics discussed will include introduction to 3D printing methods as well as examples of real-world uses of 3D printing spanning clinical and research practice in diagnostic imaging and radiation therapy. The session will also compare 3D printing to other manufacturing processes and discuss a variety of uses of 3D printing technology outside the field of Medical Physics. Learning Objectives: Understand the technologies available for 3D Printing Understand methods to generate 3D models Identify the benefits and drawbacks to rapid prototyping / 3D Printing Understand the potential issues related to clinical use of 3D Printing.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Distributed heterogeneous compute infrastructure for the study of additive manufacturing systems

We present the current status of a large-scale computing framework to address the need of the multidisciplinary effort to study chemical dynamics. Specifically, we are enabling scientists to process and store experimental data, run large-scale computationally expensive high-fidelity physical simulation, and analyze these results using the state-of-the-art data analytics tools, machine learning, and uncertainty quantification methods using heterogeneous computing resources, such as CPU and GPU cluster. The framework can integrate or abstract out multiple domains based on roles. In order to develop this framework, we have leveraged an existing framework coupled with in-house heterogeneous computing resources. We present the results of using this framework on a single metadata triggered workflow to accelerate an additive manufacturing use case.

heterogeneous computing, hpc, workflows, reproduci↗
DOE OSTI2022

The reaction between the bromine atom and the water trimer: high level theoretical studies

Three different reaction pathways are found for the reaction of bromine atom (Br) with the lowest-energy structure of the water trimer [uud-(H 2 O) 3 ], initially using the MPW1K-DFT method. The three bromine pathways have closely related geometries and energetics, analogous to those found for the fluorine and chlorine reactions. Here, the lowest-energy pathway of the Br + uud-(H 2 O) 3 reaction was further investigated using the “gold standard” CCSD(T) method and the correlation-consistent basis sets up to cc-pVQZ(-PP). Based on the CCSD(T)/cc-pVQZ(-PP)//CCSD(T)/cc-pVTZ(-PP) results, the Br + (H 2 O) 3 reaction is endothermic by 33.3 kcal mol -1 . The classical barrier height is 29.0 kcal mol -1 between the reactants and the exit complex, and there is no barrier for the reverse reaction. The Br···(H 2 O) 3 entrance complex is found to lie 4.7 kcal mol -1 below the separated reactants, and the HBr···(H 2 O) 2 OH exit complex is bound by 6.4 kcal mol -1 relative to the separated products. This potential energy profile is further corrected by the zero point energies and spin–orbit coupling effects. Structurally, the Br + (H 2 O) 3 stationary points can be derived from those of the simpler Br + (H 2 O) 2 reaction by judiciously appending a H 2 O molecule. The Br + (H 2 O) 3 potential energy profile is compared with the Br + (H 2 O) 2 and Br + H 2 O reactions, as well as to the valence isoelectronic Cl + (H 2 O) 3 and F + (H 2 O) 3 systems. It is reasonable to expect that the reactions between the bromine atom and larger water clusters would be similar to the Br + (H 2 O) 3 reaction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Automated Approach to Accurate, Precise, and Fast Detector Simulation and Reconstruction

Detector simulation and reconstruction are a significant computational bottleneck in particle physics. Here, we develop particle-flow neural-assisted simulations (parnassus) to address this challenge. Our deep learning model takes as input a point cloud (particles impinging on a detector) and produces a point cloud (reconstructed particles). By combining detector simulations and reconstruction into one step, we aim to minimize resource utilization and enable fast surrogate models suitable for application both inside and outside large collaborations. We demonstrate this approach using a publicly available dataset of jets passed through the full simulation and reconstruction pipeline of the Compact Muon Solenoid (CMS) experiment. We show that parnassus accurately mimics the CMS particle flow algorithm on the (statistically) same events it was trained on and can generalize to jet momentum and type outside of the training distribution.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS2017

Object and Facial Recognition in Augmented and Virtual Reality: Investigation into Software, Hardware and Potential Uses

As augmented and virtual reality grows in popularity, and more researchers focus on its development, other fields of technology have grown in the hopes of integrating with the up-and-coming hardware currently on the market. Namely, there has been a focus on how to make an intuitive, hands-free human-computer interaction (HCI) utilizing AR and VR that allows users to control their technology with little to no physical interaction with hardware. Computer vision, which is utilized in devices such as the Microsoft Kinect, webcams and other similar hardware has shown potential in assisting with the development of a HCI system that requires next to no human interaction with computing hardware and software. Object and facial recognition are two subsets of computer vision, both of which can be applied to HCI systems in the fields of medicine, security, industrial development and other similar areas.

object recognition↗
NASA NTRSDate not supplied

Computational Models of Trustworthiness and Trust in Autonomous Cyber-Physical-Human Systems

In this paper, we propose an approach to developing a concept of actionable trust in multi-agent,cyber-physical-human systems in safety-critical and time-critical environment of air transportation. Actionable trust requires computational models of trustworthiness and trust, for use during system design and in real time, during operations. We describe the models, examine their computability and scalability, as well as what remains to be done.

Autonomous Systems↗
DOE OSTI2013

Safeguards and security modeling for electrochemical plants

Safeguards and security design for reprocessing plants can lead to excessive costs if not incorporated early in the design process. The design for electrochemical plants is somewhat uncertain since these plants have not been built at a commercial scale in the past. The Separation and Safeguards Performance Model (SSPM), developed at Sandia National Laboratories, has been used for safeguards design and evaluation for multiple reprocessing plant types. The SSPM includes the following capabilities: -) spent fuel source term library, -) mass tracking of elements 1-99 and bulk solid/liquids, -) tracking of heat load and activity, -) customisable measurement points, -) automated calculation of ID and error propagation, -) alarm conditions and statistical tests, and -) user-defined diversion scenarios. Materials accountancy and process monitoring data can provide more timely detection of material loss specifically to protect against the insider threat. While the SSPM is capable of determining detection probabilities and examining detection times for material loss scenarios, it does not model the operations or spatial effects for a plant design. The STAGE software was chosen to model the physical protection system. STAGE provides a framework to create end-to-end scalable force-on-force combat simulations. It allows for a complete 3D model of a facility to be designed along with the design of physical protection elements. This software, then, can be used to model operations and response for various material loss scenarios. The future integration of the SSPM model data with the STAGE software will provide a more complete analysis of diversion scenarios to assist plant designers.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2019

Validation Metrics for Deterministic and Probabilistic Data

Computational modeling and simulation are paramount to modern science. Computational models often replace physical experiments that are prohibitively expensive, dangerous, or occur at extreme scales. Thus, it is critical that these models accurately represent and can be used as replacements for reality. This paper provides an analysis of metrics that may be used to determine the validity of a computational model. While some metrics have a direct physical meaning and a long history of use, others, especially those that compare probabilistic data, are more difficult to interpret. Furthermore, the process of model validation is often application-specific, making the procedure itself challenging and the results difficult to defend. We therefore provide guidance and recommendations as to which validation metric to use, as well as how to use and decipher the results. Furthermore an example is included that compares interpretations of various metrics and demonstrates the impact of model and experimental uncertainty on validation processes.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

A software package for plasma facing component analysis and design: the Heat flux Engineering Analysis Toolkit (HEAT)

The engineering limits of plasma facing components (PFCs) constrain the allowable operational space of tokamaks. Poorly managed heat fluxes that push the PFCs beyond their limits not only degrade core plasma performance via elevated impurities, but can also result in PFC failure due to thermal stresses or melting. Simple axisymmetric assumptions fail to capture the complex interaction between 3D PFC geometry and 2D or 3D plasmas. This results in fusion systems that must either operate with increased risk or reduce PFC loads, potentially through lower core plasma performance, to maintain a nominal safety factor. High precision 3D heat flux predictions are necessary to accurately ascertain the state of a PFC given the evolution of the magnetic equilibrium. A new code, the Heat flux Engineering Analysis Toolkit (HEAT), has been developed to provide high precision 3D predictions and analysis for PFCs. HEAT couples many otherwise disparate computational tools together into a single open source python package. Magnetic equilibrium, engineering CAD, finite volume solvers, scrape off layer plasma physics, visualization, high performace computing, and more, are connected in a single web-based user interface. Linux users may use HEAT without any software prerequisites via an appImage. This manuscript introduces HEAT, discusses the software architecture, presents first HEAT results, and outlines physics modules in development.

divertor physics↗
NASA NTRS1988

A physically consistent model for artificial dissipation in transonic potential flow computations

The effect that artificial dissipation has on numerical solutions of the transonic Full Potential Equation (FPE) are investigated by comparing the artificially dissipative FPE to a Physically Dissipative Potential (PDP) equation. Analytic expressions were derived from the variables C and M sub c that are used in the artificial density formulation. It was shown that these new values generate artificial dissipation which is equivalent to the physical dissipation existing in the PDP equation. The new expression for the variables C and M sub c can easily be incorporated into the existing full potential codes which are based either on the artificial density or on the artificial viscosity formulation. A comparison of Physically Dissipative Potential (PDP), Artificial Density or Viscosity (ADV), Artificial Mass Flux (AMF), and ADV with variable C and M sub c formulation (MCC) is also presented.

Dulikravich, George S.↗