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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 1,711 records · Page 95
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Learning thermodynamic master equations for open quantum systems

The characterization of Hamiltonians and other components of open quantum dynamical systems plays a crucial role in quantum computing and other applications. Scientific machine learning techniques have been applied to this problem in a variety of ways, including by modeling with deep neural networks. However, the majority of mathematical models describing open quantum systems are linear, and the natural nonlinearities in learnable models have not been incorporated using physical principles. We present a data-driven model for open quantum systems that includes learnable, thermodynamically consistent terms. The trained model is interpretable, as it directly estimates the system Hamiltonian and linear components of coupling to the environment. We validate the model on synthetic two and three-level data, as well as experimental two-level data collected from a quantum device at Lawrence Livermore National Laboratory.

Mathematics and Computing↗
DOE OSTI2024

Representing Carbon Dioxide Transport and Storage Network Investments within Power System Planning Models

Carbon dioxide (CO 2 ) capture and storage (CCS) is frequently identified as a potential component to achieving a decarbonized power system at least cost; however, power system models frequently lack detailed representation of CO 2 transportation, injection, and storage (CTS) infrastructure. In this paper, we present a novel approach to explicitly represent CO 2 storage potential and CTS infrastructure costs and constraints within a continental-scale power system capacity expansion model. In addition, we evaluate the sensitivity of the results to assumptions about the future costs and performance of CTS components and carbon capture technologies. We find that the quantity of CO 2 captured within the power sector is relatively insensitive to the range of CTS costs explored, suggesting that the cost of CO 2 capture retrofits is a more important driver of CCS implementation than the costs of transportation and storage. Finally, we demonstrate that storage and injection costs account for the predominant share of total costs associated with CTS investment and operation, suggesting that pipeline infrastructure costs have limited influence on the competitiveness of CCS.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

CompLaB v1.0: a scalable pore-scale model for flow, biogeochemistry, microbial metabolism, and biofilm dynamics

Abstract. Microbial activity and chemical reactions in porous media depend on the local conditions at the pore scale and can involve complex feedback with fluid flow and mass transport. We present a modeling framework that quantitatively accounts for the interactions between the bio(geo)chemical and physical processes and that can integrate genome-scale microbial metabolic information into a dynamically changing, spatially explicit representation of environmental conditions. The model couples a lattice Boltzmann implementation of Navier–Stokes (flow) and advection–diffusion-reaction (mass conservation) equations. Reaction formulations can include both kinetic rate expressions and flux balance analysis, thereby integrating reactive transport modeling and systems biology. We also show that the use of surrogate models such as neural network representations of in silico cell models can speed up computations significantly, facilitating applications to complex environmental systems. Parallelization enables simulations that resolve heterogeneity at multiple scales, and a cellular automaton module provides additional capabilities to simulate biofilm dynamics. The code thus constitutes a platform suitable for a range of environmental, engineering and – potentially – medical applications, in particular ones that involve the simulation of microbial dynamics.

58 GEOSCIENCES↗
NASA NTRS2000

SHADOZ (Southern Hemisphere ADditional OZonesondes): An Ozonesonde Network for Satellite Validation, Climatology and Modeling

In the past 5 years, new tropical ozone data products have been developed from TOMS and other satellites, During this period, global chemical-transport models have been used for ozone assessment studies. However, there has been a lack of independent ozone profiles in the tropics for evaluation of the data sets and models. In 1998, NASA's Goddard Space Flight Center, Wallops Flight Facility and NOAA's CMDL (Climate Monitoring and Diagnostics Lab), began a 2-year project to collect a consistent data set by augmenting ozonesonde launches at southern hemisphere tropical sites The measurements are available to the scientific community at a single electronic location - the SHADOZ website at NASA/Goddard: http://code9l6.gsfc.nasa.gov/Data services/Shadoz/shadoz hmpg2.html. Stations in SHADOZ include four islands in the Pacific: Fiji, Tahiti, San Cristobal (Galapagos) and American Samoa. Two sites are at and in the Atlantic: Natal (Brazil) and Ascension Island. Three other sites span Africa (Nairobi and Irene, South Africa) and the Indian Ocean (Reunion Island and Watukosek in Java, Indonesia). All SHADOZ sites are using ECC-type sondes, with the conversion from JMD sondes at Java in 1999, but there are variations in sonde preparation technique and data processing. During the 1998-1999 period, more than 550 sondes were incorporated into the SHADOZ data base. Examples from these measurements illustrate the tropical wave-one pattern in total ozone which is easily detectable by satellite. They also show that the wave-one pattern appears to be in the troposphere, as assumed in creating the modified-residual tropospheric ozone data product from TOMS. SHADOZ will add data from intensive field campaigns from time to time. Recent contributions to the SHADOZ archive are from the INDOEX (Indian Ocean Experiment January-March 1999)sondes at the Maldives (5N, 73E) and 27 sondes on the US NOAA oceanographic vessel, the FIN Ronald H Brown between Virginia (US) and Mauritius via CapeTown, during a cruise in January and February 1999. In 2000, as part of the SAFARI-2000 experiment and a validation project called Southern African Validation for EOS (SAVE), enhancement of ozonesonde launches at Irene (South Africa) will extend the data set from this site beyond the 1998-1999 period.

Thompson, Anne M.↗
NASA NTRS2000

Reliability Modeling of Microelectromechanical Systems Using Neural Networks

Microelectromechanical systems (MEMS) are a broad and rapidly expanding field that is currently receiving a great deal of attention because of the potential to significantly improve the ability to sense, analyze, and control a variety of processes, such as heating and ventilation systems, automobiles, medicine, aeronautical flight, military surveillance, weather forecasting, and space exploration. MEMS are very small and are a blend of electrical and mechanical components, with electrical and mechanical systems on one chip. This research establishes reliability estimation and prediction for MEMS devices at the conceptual design phase using neural networks. At the conceptual design phase, before devices are built and tested, traditional methods of quantifying reliability are inadequate because the device is not in existence and cannot be tested to establish the reliability distributions. A novel approach using neural networks is created to predict the overall reliability of a MEMS device based on its components and each component's attributes. The methodology begins with collecting attribute data (fabrication process, physical specifications, operating environment, property characteristics, packaging, etc.) and reliability data for many types of microengines. The data are partitioned into training data (the majority) and validation data (the remainder). A neural network is applied to the training data (both attribute and reliability); the attributes become the system inputs and reliability data (cycles to failure), the system output. After the neural network is trained with sufficient data. the validation data are used to verify the neural networks provided accurate reliability estimates. Now, the reliability of a new proposed MEMS device can be estimated by using the appropriate trained neural networks developed in this work.

Perera. J. Sebastian↗
NASA NTRS2016

Modeling and Simulation of Phased Array Antennas to Support Next-Generation Satellite Design

Developing enhanced simulation capabilities has become a significant priority for the Space Communications and Navigation (SCaN) project at NASA as new space communications technologies are proposed to replace aging NASA communications assets, such as the Tracking and Data Relay Satellite System (TDRSS). When developing the architecture for these new space communications assets, it is important to develop updated modeling and simulation methodologies, such that competing architectures can be weighed against one another and the optimal path forward can be determined. There have been many simulation tools developed here at NASA for the simulation of single RF link budgets, or for the modeling and simulation of an entire network of spacecraft and their supporting SCaN network elements. However, the modeling capabilities are never fully complete and as new technologies are proposed, gaps are identified. One such gap is the ability to rapidly develop high fidelity simulation models of electronically steerable phased array systems. As future relay satellite architectures are proposed that include optical communications links, electronically steerable antennas will become more desirable due to the reduction in platform vibration introduced by mechanically steerable devices. In this research, we investigate how modeling of these antennas can be introduced into out overall simulation and modeling structure. The ultimate goal of this research is two-fold. First, to enable NASA engineers to model various proposed simulation architectures and determine which proposed architecture meets the given architectural requirements. Second, given a set of communications link requirements for a proposed satellite architecture, determine the optimal configuration for a phased array antenna. There is a variety of tools available that can be used to model phased array antennas. To meet our stated goals, the first objective of this research is to compare the subset of tools available to us, trading-off modeling fidelity of the tool with simulation performance. When comparing several proposed architectures, higher- fidelity modeling may be desirable, however, when iterating a proposed set of communication link requirements across ranges of phased array configuration parameters, the practicality of performance becomes a significant requirement. In either case, a minimum simulation - fidelity must be met, regardless of performance considerations, which will be discussed in this research. Given a suitable set of phased array modeling tools, this research then focuses on integration with current SCaN modeling and simulation tools. While properly modeling the antenna elements of a system are vital, this is only a small part of the end-to-end communication path between a satellite and the supporting ground station and/or relay satellite assets. To properly model a proposed simulation architecture, this toolset must be integrated with other commercial and government development tools, such that the overall architecture can be examined in terms of communications, reliability, and cost. In this research, integration with previously developed communication tools is investigated.

Phased Array↗
DOE OSTI2026

Data for Selective Oxidation of 3-Hydroxypropionic Acid to Malonic Acid over Pd/C: Mechanistic and Kinetic Study

Malonic acid (MA) is a high-value dicarboxylic acid with strong industrial demand, yet its current production heavily relies on petrochemical feedstocks. Here, we report the first systematic study for the sustainable production of MA via oxidation of 3-hydroxypropionic acid (3-HP) with a Pd/Carbon catalyst. The effects of oxidant type (O2 and H2O2), pH, and temperature on the reaction chemistry were comprehensively evaluated. Guided by experimental observation and DFT-calculated thermochemical energetics, reaction networks for 3-HP oxidation with both oxidants are proposed and validated through kinetic modeling. MA was identified as the primary oxidation product, while further oxidation yields acetic acid and oxalic acid. The kinetic model validated the network, displaying excellent agreement (R2 > 0.95). Kinetic observations also enabled a direct comparison between O2 and H2O2 and revealed their distinct behaviors. The model was further developed into a temperature-time map, providing insight into conditions that maximize MA production. Malonic acid selectivity of 56.9 % and yield of 50.5 % were achieved at 3 bar oxygen, equimolar NaOH:3-HP ratio, and 50 °C.

Bioproducts↗
DOE OSTI2026

Data and code from: Selective oxidation of 3-hydroxypropionic acid to malonic acid over Pd/C: Mechanistic and kinetic study

Malonic acid (MA) is a high-value dicarboxylic acid with strong industrial demand, yet its current production heavily relies on petrochemical feedstocks. Here, we report the first systematic study for the sustainable production of MA via oxidation of 3-hydroxypropionic acid (3-HP) with a Pd/Carbon catalyst. The effects of oxidant type (O2 and H2O2), pH, and temperature on the reaction chemistry were comprehensively evaluated. Guided by experimental observation and DFT-calculated thermochemical energetics, reaction networks for 3-HP oxidation with both oxidants are proposed and validated through kinetic modeling. MA was identified as the primary oxidation product, while further oxidation yields acetic acid and oxalic acid. The kinetic model validated the network, displaying excellent agreement (R2 > 0.95). Kinetic observations also enabled a direct comparison between O2 and H2O2 and revealed their distinct behaviors. The model was further developed into a temperature-time map, providing insight into conditions that maximize MA production. Malonic acid selectivity of 56.9 % and yield of 50.5 % were achieved at 3 bar oxygen, equimolar NaOH:3-HP ratio, and 50 °C.

3-Hydroxypropionic Acid↗
DOE OSTI2025

Application of physics-informed neural networks (PINNs) solution to coupled thermal and hydraulic processes in silty sands

Abstract The accurate modeling of water and heat transport in soils is crucial for both geo-environmental and geothermal engineering. Traditional modeling methods are problematic because they require well-defined boundaries and initial conditions. Recently, physics-informed neural networks (PINNs), which incorporate partial differential equations (PDEs) to solve forward and inverse problems, have attracted increasing attention in machine learning research. In this study, we applied PINNs to tackle hydraulic and thermal transport coupling forward problems in silty sands. A fully connected deep neural network was utilized for training. This neural network model leverages automatic differentiation to apply the governing equations as constraints, based on the mathematical approximations established by the neural network itself. We conducted forward problems and compared the solutions derived from PINNs with those from Finite Element Method (FEM) simulations. The forward problem results demonstrate the PINNs model’s capability in predicting hydraulic transport, heat transport, and thermal–hydraulic coupling in silty sands under various boundary conditions. The PINNs exhibited great performance in simulating the thermal–hydraulic coupling problem. The accuracy of the PINNs solutions shows its potential for simulation in geotechnical engineering.

Feng, Yuan↗
DOE OSTI2026

Selective oxidation of 3-hydroxypropionic acid to malonic acid over Pd/C: Mechanistic and kinetic study

Malonic acid (MA) is a high-value dicarboxylic acid with strong industrial demand, yet its current production heavily relies on petrochemical feedstocks. Here, we report the first systematic study for sustainable production of MA via oxidation of 3-hydroxypropionic acid (3-HP) with a Pd/Carbon catalyst. The effects of oxidant type (O 2 and H 2 O 2 ), pH, and temperature on the reaction chemistry were comprehensively evaluated. Guided by experimental observation and DFT-calculated thermochemical energetics, reaction networks for 3-HP oxidation with both oxidants are proposed and validated through kinetic modeling. MA was identified as the primary oxidation product, while further oxidation yields acetic acid and oxalic acid. The kinetic model validated the network, displaying excellent agreement (R 2 > 0.95). Kinetic observations also enabled a direct comparison between O 2 and H 2 O 2 and revealed their distinct behaviors. The model was further developed into a temperature-time map, providing insight into conditions that maximize MA production. Malonic acid selectivity of 56.9 % and yield of 50.5 % were achieved at 3 bar oxygen, equimolar NaOH:3-HP ratio, and 50 °C.

3-hydroxypropionic acid↗
DOE OSTI2023

New machine learning techniques for simulation-based inference: InferoStatic nets, kernel score estimation, and kernel likelihood ratio estimation

We propose an intuitive, machine-learning approach to multiparameter inference, dubbed the InferoStatic Networks (ISN) method, to model the score and likelihood ratio estimators in cases when the probability density can be sampled but not computed directly. The ISN uses a backend neural network that models a scalar function called the inferostatic potential \varphi φ . In addition, we introduce new strategies, respectively called Kernel Score Estimation (KSE) and Kernel Likelihood Ratio Estimation (KLRE), to learn the score and the likelihood ratio functions from simulated data. We illustrate the new techniques with some toy examples and compare to existing approaches in the literature. We mention en passant some new loss functions that optimally incorporate latent information from simulations into the training procedure.

Kong, Kyoungchul↗
DOE OSTI2023

Codebase release 0.1 for infstat

We propose an intuitive, machine-learning approach to multiparameter inference, dubbed the InferoStatic Networks (ISN) method, to model the score and likelihood ratio estimators in cases when the probability density can be sampled but not computed directly. The ISN uses a backend neural network that models a scalar function called the inferostatic potential \varphi φ . In addition, we introduce new strategies, respectively called Kernel Score Estimation (KSE) and Kernel Likelihood Ratio Estimation (KLRE), to learn the score and the likelihood ratio functions from simulated data. We illustrate the new techniques with some toy examples and compare to existing approaches in the literature. We mention en passant some new loss functions that optimally incorporate latent information from simulations into the training procedure.

Kong, Kyoungchul↗
DOE OSTI2022

New Machine Learning Techniques for Simulation-Based Inference: InferoStatic Nets, Kernel Score Estimation, and Kernel Likelihood Ratio Estimation

We propose an intuitive, machine-learning approach to multiparameter inference, dubbed the InferoStatic Networks (ISN) method, to model the score and likelihood ratio estimators in cases when the probability density can be sampled but not computed directly. The ISN uses a backend neural network that models a scalar function called the inferostatic potential $\varphi$. In addition, we introduce new strategies, respectively called Kernel Score Estimation (KSE) and Kernel Likelihood Ratio Estimation (KLRE), to learn the score and the likelihood ratio functions from simulated data. We illustrate the new techniques with some toy examples and compare to existing approaches in the literature. We mention en passant some new loss functions that optimally incorporate latent information from simulations into the training procedure.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1993

Neural network for processing both spatial and temporal data with time based back-propagation

Neural networks are computing systems modeled after the paradigm of the biological brain. For years, researchers using various forms of neural networks have attempted to model the brain's information processing and decision-making capabilities. Neural network algorithms have impressively demonstrated the capability of modeling spatial information. On the other hand, the application of parallel distributed models to the processing of temporal data has been severely restricted. The invention introduces a novel technique which adds the dimension of time to the well known back-propagation neural network algorithm. In the space-time neural network disclosed herein, the synaptic weights between two artificial neurons (processing elements) are replaced with an adaptable-adjustable filter. Instead of a single synaptic weight, the invention provides a plurality of weights representing not only association, but also temporal dependencies. In this case, the synaptic weights are the coefficients to the adaptable digital filters. Novelty is believed to lie in the disclosure of a processing element and a network of the processing elements which are capable of processing temporal as well as spacial data.

Villarreal, James A.↗
DOE OSTI2020

Estimating Atmospheric Parameters of DA White Dwarf Stars with Deep Learning

The determination of atmospheric parameters of white dwarf stars (WDs) is crucial for researches on them. Traditional methodology is to fit the model spectra to observed absorption lines and report the parameters with the lowest χ 2 error, which strongly relies on theoretical models that are not always publicly accessible. In this work, we construct a deep learning network to model-independently estimate T eff and log g of DA stars (DAs), corresponding to WDs with hydrogen-dominated atmospheres. The network is directly trained and tested on the normalized flux pixels of full optical wavelength range of DAs spectroscopically confirmed in the Sloan Digital Sky Survey. Experiments in test yield that the rms error for T eff and log g approaches 900 K and 0.1 dex, respectively. This technique is applicable for those DAs with T eff from 5000 to 40,000 K and log g from 7.0 to 9.0 dex. Furthermore, the applicability of this method is verified for the spectra with degraded resolution of ~200. So it is also practical for the analysis of DAs that will be detected by the Chinese Space Station Telescope.

79 ASTRONOMY AND ASTROPHYSICS↗