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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 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Experimental investigation and thermodynamic modeling of the binary Pt–Sn system

Here, the thermodynamics of the Pt–Sn system is revisited with attention to phase equilibria involving PtSn 4 , a topological quantum material with interesting physical properties. The phase relationship in the Sn-rich region of the Pt–Sn binary system was investigated by a combination of differential scanning calorimetry and equilibration experiments. Based on the present experiments and a critical evaluation of the available thermodynamic and phase diagram data reported in the literature, thermodynamic assessments of the entire Pt–Sn system were performed using the CALPHAD approach. Two sets of thermodynamic parameters were optimized, where the liquid phase was described using the Bragg-Williams random mixing model and the associate solution model, respectively. The modeling results are compared with the reliable experimental data and are shown to provide good representations of the phase equilibria and thermodynamic properties in this system.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Multi-level optimization with the koopman operator for data-driven, domain-aware, and dynamic system security

Cyber-Physical Systems (CPSs) like the power grid are critically important but also increasingly vulnerable; ensuring reliable system operation in the face of disruptions is becoming more and more challenging. Multi-Level Optimization (MLO) is a powerful way to model adversarial interactions, which naturally makes it applicable to studying CPS security. However, MLO typically does not address underlying system dynamics, and incorporating nonlinear dynamics is generally infeasible. In this paper, we show how to combine MLO with the Koopman Operator (KO) to remedy this. The KO maps nonlinear dynamics to a lifted space in which those dynamics are linear, thus making it ideal for use with MLO. Moreover, the structure of the KO also provides convenient ways to incorporate domain knowledge into the data-driven process of learning the KO representation of a given system. Here we then demonstrate the use of MLO-KO on a small example problem taken from the power grid domain, discuss the scalability and computational cost of MLO-KO, and identify future research directions for this work.

42 ENGINEERING↗
DOE OSTI2023

The Intermetallic Reactivity Database: Compiling Chemical Pressure and Electronic Metrics toward Materials Design and Discovery

Here, the advent of high-throughput Density Functional Theory (DFT) calculations has supported the creation of large databases containing the quantitative output necessary for constructing theoretical phase diagrams and predicting physical properties. In this Article, we present a complementary resource, the Intermetallic Reactivity Database (IRD), focused on the chemical bonding features of solid-state structures and indicators of potential structural transformations. Each IRD entry augments common features, such as band structures and density of states (DOS) distributions, with chemically motivated information including DFT-Chemical Pressure (CP) schemes and visualizable representations of the atomic charges. Together, these data types enable the rationalization and prediction of potential structural phenomena encountered in intermetallic chemistry, as we illustrate with four examples: the origins of the Y 2 Ni 2 Mg structure in terms of CP features of its parent structures, the anticipation of intergrowth phases from the net atomic CPs collected in Al-containing binary phases, the correlation between trends in the CP schemes of CaCu 5 -type phases and experimentally observed structural variations, and finally, the development of theoretical methodology with the testing of a streamlined method generating DFT-CP schemes. Altogether, these examples highlight how the IRD supports the creation of models of structural chemistry that extend beyond the bounds of its entries.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Adsorption and Capillary Condensation-Induced Imbibition in Nanoporous Media

Multiphase flow phenomena in nanoporous media are encountered in many science and engineering applications. Shales, for example, possessing complex nanopore networks, have considerable importance as source rocks for unconventional oil and gas production and as low-permeability seals for geologic carbon sequestration or nuclear waste disposal. This work presents a theoretical investigation of the processes controlling adsorption, capillary condensation, and imbibition in such nanoporous media, with a particular focus on understanding the effects of fluid-fluid and fluid-pore wall interaction forces in the interconnected nanopore space. Building on a new theoretical framework, we developed a numerical model for the multiphase nanoporous flow and tested it against water vapor uptake measurements conducted on a shale core sample. The model, which is based on the density functional approach, explicitly includes the relevant interaction forces among fluids and solids while allowing for a continuum representation of the porous medium. The experimental data include gravimetrically measured mass changes in an initially dry core sample exposed to varying levels of relative humidity, starting with a low relative humidity (rh = 0.31) followed by a period of a higher relative humidity (rh = 0.81). During this process, water vapor uptake in the dry core is recorded as a function of time. Our model suggests that, under low rh conditions, the flow within the shale sample is controlled by adsorption- and diffusion-type processes. After increasing the rh to 0.81, the uptake of water vapor becomes more significant, and according to our model, this can be explained by capillary condensation followed by immiscible displacement in the core sample. It appears that strong fluid-pore wall attractive forces cause condensation near the inlet, which then induces water imbibition further into sample.

58 GEOSCIENCES↗
DOE OSTI2019

Diatom Physiology Controls Silicic Acid Leakage in Response to Iron Fertilization

We explore how the iron dependence of the Si:P uptake ratio R Si:P of diatoms controls the response of the global silicon cycle and phytoplankton community structure to Southern Ocean iron fertilization. We use a data‐constrained model of the coupled Si‐P‐Fe cycles that features a mechanistic representation of nutrient colimitations for three phytoplankton classes and that is embedded in a data‐assimilated global ocean circulation model. We consider three parameterizations of the iron dependence of R Si:P , all of which are consistent with the available field data and allow equally good fits to the observed nutrient climatology but result in very different responses to iron fertilization: Depending on how sharply R Si:P decreases with increasing iron concentration, iron fertilization can either cause enhanced silicic acid leakage from the Southern Ocean or strengthened Southern Ocean silicon trapping. Enhanced silicic acid leakage occurs if decreases in R Si:P win over increases in diatom growth, while the converse causes strengthened Southern Ocean silicon trapping. Silicic acid leakage drives a floristic shift in favor of diatoms in the subtropical gyres and stimulates increased low‐latitude opal export. The diatom contribution to global phosphorus export increases, but the lower diatom silicon requirement under iron‐replete conditions reduces the global opal export. Regardless of R Si:P parameterization, the global response of the biological phosphorus and silicon pumps is dominated by the Southern Ocean. The Si isotope signature of opal flux becomes systematically lighter with increasing iron‐induced silicic acid leakage, consistent with sediment records from iron‐rich glacial periods.

Holzer, Mark↗
DOE OSTI2023

Comparison of machine learning systems trained to detect Alfvén eigenmodes using the CO 2 interferometer on DIII-D

Abstract A Machine-Learning (ML) based detection scheme that automatically detects Alfvén Eigenmodes (AE) in a labelled DIII-D database is presented here. Controlling AEs is important for the success of planned burning plasma devices such as ITER, since resonant fast ions can drive AEs unstable and degrade the performance of the plasma or damage the first walls of the machine vessel. Artificial Intelligence could be useful for real-time detection and control of AEs in steady-state plasma scenarios by implementing ML-based models into control algorithms that drive actuators for mitigation of AE impacts. Thus, the objective is to compare differences in performance between using two different recurrent neural network systems (Reservoir Computing Network and Long Short Term Memory Network) and two different representations of the C O 2 phase data (simple and crosspower spectrograms). All C O 2 interferometer chords are used to train both models, but only one is processed during each training step. The results from the model and data comparison show higher performance for the RCN model (True Positive Rate = 90% and False Positive Rate = 14%), and that using simple magnitude spectrograms is sufficient to detect AEs. Also, the vertical C O 2 interferometer chord passing near the center is better for ML-based detection of AEs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Free and interacting short-range entangled phases of fermions: Beyond the tenfold way

Here, we extend the periodic table of phases of free fermions in the tenfold way symmetry classes to a classification of free fermionic phases protected by an arbitrary on-site unitary symmetry $\hat{G}$ in an arbitrary dimension. The classification is described as a function of the real representation theory of $\hat{G}$ and the data of the original periodic table. We also systematically study in low dimensions the relationship between the free invariants and the invariants of short-range entangled interacting phases of fermions. Namely we determine whether a given symmetry protected phase of free fermions is destabilized by sufficiently strong interactions or it remains stable even in the presence of interactions. Finally, we also determine which interacting fermionic phases cannot be realized by free fermions. Examples of both destabilized free phases and intrinsically interacting phases are common in all dimensions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Divertor Plasma Detachment Control Neural Network

DivControlNN is a state-of-the-art software tool that leverages advanced machine learning techniques to predict and control divertor plasma behavior in fusion reactors. Plasma, a highly energetic and electrically charged gas, requires meticulous management to protect reactor components and maintain optimal energy production. Conventional simulation methods, although extremely detailed, typically demand extensive computational time-making them unsuitable for real-time control scenarios. DivControlNN addresses this challenge by learning from tens of thousands of high-fidelity simulations, thereby creating a rapid surrogate model that can deliver near-instantaneous predictions. At the core of its functionality is a sophisticated technique known as latent space mapping, which condenses complex, high-dimensional plasma data into a compact, lower-dimensional representation. This streamlined representation enables the system to quickly forecast essential plasma properties and determine the precise conditions required for effective detachment. Detachment is a crucial process in which the plasma is cooled before reaching the divertor plates, thereby reducing heat loads and mitigating material erosion. In recent experiments conducted on the KSTAR tokamak in South Korea, DivControlNN successfully guided the detachment process without any fine-tuning-even when applied to a new tungsten divertor configuration. By achieving a computational speed-up of over one hundred million times compared to traditional simulation methods while maintaining low prediction errors, DivControlNN stands to significantly enhance real-time control and diagnostic capabilities in future fusion reactors. This breakthrough paves the way for safer, more reliable reactor operation and represents a major advancement toward realizing fusion energy as a practical, sustainable, and clean power source.

Xu, Xueqiao [Lawrence Livermore National Laborator↗
DOE OSTI2024

Pan-Arctic daily streamflow at 0.5-degree resolution

Data was derived using daily runoff from models participating in the Coupled Model Intercomparison Project, version 6 (CMIP6) that have been routed through the Model for Scale Adaptive River Transport (MOSART) routing model to represent streamflow at individual streamflow gage locations. Data from 750 streamflow gage locations are represented, which are indexed by gage id according to the metadata.csv file. Streamflow gage location sites were based on gage records downloaded from the United States Geological Survey (USGS), National Water Data (HYDAT) Archive from Canada, and the State Hydrological Institute of Russia. Data are available from 11 Earth System Models (ESMs) in total at a daily timestep with a duration of 1920-2099 (1850-2014 for E3SM only). The spatial domain of the modeled data is 0.5 degree resolution. Earth System Models and Units of mean daily streamflow are presented in cubic meters per second (cms). Data files consist of 11 Earth System Model mean daily streamflow output per gage location in .csv format, 1 metadata file in .csv format and 1 Readme file in .docx format (13 files in total). These data were used to benchmark CMIP6 modeled representations of streamflow against gage records.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

PAO 1.0: A Python Library for Adversarial Optimization

PAO is a Python-based package for Adversarial Optimization. The goal of this package is to provide a general modeling and analysis capability for bilevel, trilevel and other multilevel optimization forms that express adversarial dynamics. PAO integrates two different modeling abstractions: 1. Algebraic models extend the modeling concepts in the Pyomo algebraic modeling language to express problems with an intuitive algebraic syntax. Thus, we expect that this modeling abstraction will commonly be used by PAO end-users. 2. Compact models express objective and constraints in a manner that is typically used to express the mathematical form of these problems (e.g. using vector and matrix data types). PAO denes custom Multilevel Problem Representations (MPRs) that simplify the implementation of solvers for bilevel, trilevel and other multilevel optimization problems.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1972

CIRCAL-2 - General-purpose on-line circuit design.

CIRCAL-2 is a second-generation general-purpose on-line circuit-design program with the following main features: (1) multiple-analysis capability; (2) uniform and general data structures for handling text editing, network representations, and output results, regardless of analysis; (3) special techniques and structures for minimizing and controlling user-program interaction; (4) use of functionals for the description of hysteresis and heat effects; and (5) ability to define optimization procedures that 'replace' the user. The paper discusses the organization of CIRCAL-2, the aforementioned main features, and their consequences, such as a set of network elements and models general enough for most analyses and a set of functions tailored to circuit-design requirements. The presentation is descriptive, concentrating on conceptual rather than on program implementation details.

Dertouzos, M. L.↗
NASA NTRS1975

NASTRAN modifications for recovering strains and curvatures

Modifications to the NASTRAN structural analysis computer program are described. The modifications allow the recovery of strain and curvature data for the general two-dimensional elements, in addition to the usual stress data. Option features allow the transformation of the strain/curvature (or stress) data to a common coordinate system and representation at the grid points of the structural model rather than at the conventional element center locations. Usage information is provided which will allow present users of NASTRAN to easily utilize the new capability.

Hennrich, C. W.↗
NASA NTRS1977

Absolute rate constant for the reaction of atomic chlorine with hydrogen peroxide vapor over the temperature range 265-400 K

Rate constants for the reaction of atomic chlorine with hydrogen peroxide were measured from 265-400 K using the flash photolysis-resonance fluorescence technique. Analytical techniques were developed to measure H2O2 under reaction conditions. Due to ambiguity in the interpretation of the analytical results, the data combine to give two equally acceptable representations of the temperature dependence. The results are compared to previous work at 298 K and are theoretically discussed in terms of the mechanism of the reaction. Additional experiments on the H + H2O2 reaction at 298 and 359 K are compared with earlier results from this laboratory and give a slightly revised bimolecular rate constant.

Michael, J. V.↗
NASA NTRS1977

Experimental evaluation of the tensor polynomial criterion for designing composite structures

A comprehensive experimental and analytical evaluation of the tensor polynomial failure criterion was undertaken to determine its capability for predicting the ultimate strength of a composite limina subject to a plane stress state. Results are presented demonstrating that a quadratic formulation is too conservative and a cubic representation is required. Strength comparisons with test data derived from glass/epoxy and graphite/epoxy tubular specimens are also provided to validate the cubic strength criterion. Environmental effects including ambient temperature, exposure to vacuum, length of post-cure time, and rate of cool down were also investigated. Behavior changes associated with polymer (epoxy) matrix composites were determined in terms of variations in stiffness and tensile strength.

Tennyson, R. C.↗
NASA NTRS1978

Evaluation of the tensor polynomial failure criterion for composite materials

A comprehensive experimental and analytical evaluation of the tensor polynomial failure criterion was undertaken to determine its capability for predicting the ultimate strength of laminated composite structures subject to a plane stress state. Results are presented demonstrating that a quadratic formulation is too conservative and a cubic representation is required. Strength comparisons with test data derived from glass/epoxy and graphite/epoxy tubular specimens are also provided to validate the cubic strength criterion.

Tennyson, R. C.↗
NASA NTRS1978

Computer display and manipulation of biological molecules

This paper describes a computer model that was designed to investigate the conformation of molecules, macromolecules and subsequent complexes. Utilizing an advanced 3-D dynamic computer display system, the model is sufficiently versatile to accommodate a large variety of molecular input and to generate data for multiple purposes such as visual representation of conformational changes, and calculation of conformation and interaction energy. Molecules can be built on the basis of several levels of information. These include the specification of atomic coordinates and connectivities and the grouping of building blocks and duplicated substructures using symmetry rules found in crystals and polymers such as proteins and nucleic acids. Called AIMS (Ames Interactive Molecular modeling System), the model is now being used to study pre-biotic molecular evolution toward life.

Coeckelenbergh, Y.↗
NASA NTRS1978

Dependence of geomagnetic activity on solar wind parameters - A statistical approach

A statistical analysis of a large body of data is used to give a visual representation of the relative influence of each solar wind/IMF parameter on geomagnetic activity. In addition an attempt is made to determine whether geomagnetic indices differ in their response to various solar wind/IMF parameters and to discuss the physical implications of these differences. It is recommended that ample care should be taken about what kind of geomagnetic index is to be used.

Maezawa, K.↗