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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 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

brulilo, Version 0.x

brulilo is a Python package for building and evolving thermonuclear reaction networks, such as those used in astrophysical explosion calculations. It is very much a current work in progress, and much of the intended functionality is still under development. The main goal of brulilo is an easy-to-use code for quick calculations or post-processing, as well as a learning tool to test various implementations of solvers on both CPUs and GPUs. Currently, brulilo parses an input text file that specifies the reactions to be included in the network. The notation of the inputs are in the typical astrophysical notation; i.e. hydrogen burning to deuterium in the sun, "p + p + e --> d + neutrino", is given as "p(p,)d." Each reaction is added to a list comprising the reaction network, and once completed, the network contains a list of all isotopes and reactions involved. brulilo then parses publicly available nuclear data (binding energy, spin, partition function data, etc.) for each isotope from the WebNucleo group's data at nucleo.ces.clemson.edu. Fits to reaction rate data for each reaction are obtained from the publicly available data provided by the Joint Institute for Nuclear Astrophysics' Reaclib database. Reverse reactions are calculated from detailed balance. The reaction network then consists of a sparse system of mathematically stiff ordinary differential equations (ODEs). Physically, "stiffness" here means that there are some reaction rates that are occurring much faster than others; the ratio of the fast to slow often being greater than 10^15 in astrophysics. Numerical integration of such systems typically involves implicit integration schemes, which brulilo will leverage from the scientific computing Python package, Numpy, as well as implement its own. There has recently been work from researchers at Oak Ridge National Lab who have found good results from applying quasi-equilibrium and quasi-asymptotic conditions to the stiff system of ODEs, which effectively remove some of the stiffness and allow for efficient explicit integration techniques to be used. The original intent of brulilo was to implement these stiffness-alleviating techniques with explicit integrators and compare the performance to traditional implicit integrations of the full stiff system. This is still underway, as the code is very much in an alpha-release state. Furthermore, explicit integrators are often much easier to parallelize than their implicit counterparts. brulilo will implement parallelization of these techniques, leveraging both the Python implementation of MPI, mpi4py, as well as highly parallelized versions targeted at GPUs with PyOpenCL and/or PyCUDA.

Malone, Chris↗
DOE OSTI2016

SANSMIC User Manual

SANSMIC is solution mining software that was developed by SNL and is utilized in in Sandia’s role as geotechnical advisor to the US DOE SPR for salt cavern development and maintenance. Four SANSMIC leach modes – withdrawal, direct, reverse and leach-fill – can be modeled. This report updates and expands the original 1983 documentation. It provides execution instructions, input data descriptions, input file format, output file descriptions and an example problem.

58 GEOSCIENCES↗
DOE OSTI2020

Reflectin: Protein Driver of Dynamically Tunable Biophotonics; New Paradigm for Tunably Reconfigurable Materials

We discovered that the reflectins, with architecture and sequences unlike those of any other proteins known, exhibit a novel interplay between signal-controlled nucleation and growth of dynamically arrested liquid-liquid phase-segregated assemblies that uniquely enables the continuous and precise fine-tuning of physical properties governing the color and brightness of light reflected from the membrane-enclosed nanostructures that contain them. Our research included high-resolution structural analyses conducted at the DOE-BES user facilities of the Stanford Synchrotron Light Source and LBL National Laboratory’s Molecular Foundry, leveraging their capabilities for time-resolved SAXS and cryo-TEM with our ongoing genetic engineering, biophysical and computational analyses to identify the structural determinants and mechanisms governing the dynamic behaviors of the reflectins. We augmented these methods with EPR analyses that revealed for the first time the existence of a specific pathway of reflectin assembly. Using dynamic light scattering and continuously monitored circular dichroism and Raman microscopy, we elucidated the progression of structural changes underlying the mechanisms of signal-induced condensation, folding, assembly, liquefaction, dynamic arrest, regulation and reversal.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1985

Temporal behavior of density perturbations in the polar wind

The time-dependent continuity and momentum equations for H(+) are solved in order to study the temporal evolution of density perturbations in the supersonic, collisionless polar wind. The results indicate that the sophisticated computer models of small-scale plasma expansions are indeed applicable to large-scale flow problems. The important prediction of the production of superthermal ions from small-scale simulations by the process of plasma expansion is borne out by the calculations in this paper. Energetic ions are produced for each type of density perturbation through the plasma expansion process. In the case of an extended density depletion, the forward-reverse shock pair forms when the depletion is very strong, but otherwise only the forward shock forms. In the case of localized density depletions, the density cavity evolves into two rarefaction waves joined by a forward-reverse shock pair. In the case of localized density enhancements, the shock pair evolves from compressive waves.

Singh, N.↗
DOE OSTI2015

brulilo, Version 0.x

brulilo is a Python package for building and evolving thermonuclear reaction networks, such as those used in astrophysical explosion calculations. It is very much a current work in progress, and much of the intended functionality is still under development. The main goal of brulilo is an easy-to-use code for quick calculations or post-processing, as well as a learning tool to test various implementations of solvers on both CPUs and GPUs. Currently, brulilo parses an input text file that specifies the reactions to be included in the network. The notation of the inputs are in the typical astrophysical notation; i.e. hydrogen burning to deuterium in the sun, "p + p + e --> d + neutrino", is given as "p(p,)d." Each reaction is added to a list comprising the reaction network, and once completed, the network contains a list of all isotopes and reactions involved. brulilo then parses publicly available nuclear data (binding energy, spin, partition function data, etc.) for each isotope from the WebNucleo group's data at nucleo.ces.clemson.edu. Fits to reaction rate data for each reaction are obtained from the publicly available data provided by the Joint Institute for Nuclear Astrophysics' Reaclib database. Reverse reactions are calculated from detailed balance. The reaction network then consists of a sparse system of mathematically stiff ordinary differential equations (ODEs). Physically, "stiffness" here means that there are some reaction rates that are occurring much faster than others; the ratio of the fast to slow often being greater than 10^15 in astrophysics. Numerical integration of such systems typically involves implicit integration schemes, which brulilo will leverage from the scientific computing Python package, Numpy, as well as implement its own. There has recently been work from researchers at Oak Ridge National Lab who have found good results from applying quasi-equilibrium and quasi-asymptotic conditions to the stiff system of ODEs, which effectively remove some of the stiffness and allow for efficient explicit integration techniques to be used. The original intent of brulilo was to implement these stiffness-alleviating techniques with explicit integrators and compare the performance to traditional implicit integrations of the full stiff system. This is still underway, as the code is very much in an alpha-release state. Furthermore, explicit integrators are often much easier to parallelize than their implicit counterparts. brulilo will implement parallelization of these techniques, leveraging both the Python implementation of MPI, mpi4py, as well as highly parallelized versions targeted at GPUs with PyOpenCL and/or PyCUDA.

Malone, Chris↗
DOE OSTI2023

Computationally Accelerated Discovery and Experimental Demonstration of High-Performance Materials for Advanced Solar Thermochemical Hydrogen Production

This project achieved its overarching goal of accelerating the discovery and validation of solar thermochemical hydrogen (STCH) materials through a tightly integrated approach that combined high-throughput computational screening, advanced machine learning (ML), and experimental testing. Guided by the objectives outlined in the Statement of Project Objectives (SOPO), our work fulfilled all major milestones across four technical tasks and delivered scientific breakthroughs and practical tools that significantly exceeded the original scope of the project. We began by addressing the challenge of predicting material phase stability through machine learning. A novel Python module was developed to generate thousands of meaningful features from composition, structure, and electronic properties, enabling rapid and reproducible ML model development. Using these tools, we trained a model to predict temperature-dependent Gibbs energies (G(T)) for inorganic crystalline materials with near-chemical accuracy—roughly 40 meV/atom—marking the first such descriptor of its kind. We also introduced a new machine-learned tolerance factor, τ, that accurately predicted perovskite formability with over 90% success, outperforming traditional heuristic models, such as the Goldschmidt tolerance factor. These capabilities allowed for rapid and accurate predictions of phase stability across a vast oxide composition space, setting the stage for high-throughput thermodynamic screening. Building on this foundation, we conducted an extensive computational screening of candidate STCH oxide materials. Over 1.1 million perovskite compositions were evaluated using the τ descriptor, leading to the identification of more than 27,000 predicted stable structures. Using density functional theory (DFT), we refined over 68,000 multinary perovskite structures and computed oxygen vacancy formation energies for over 1,300 ternary and double perovskites. These calculations enabled us to isolate compounds with redox behavior consistent with STCH requirements and resulted in a public dataset now hosted on the Materials Project. Recognizing that thermodynamic screening alone is insufficient, we addressed kinetic limitations by developing a suite of tools to estimate transition state (TS) energies for key redox reactions. We implemented a novel bounding approach that provides lower and upper estimates of TS energies with dramatically reduced computational cost, requiring less than 10% of the CPU time of a full nudged elastic band (NEB) calculation while maintaining high accuracy. This enabled rapid evaluation of over 200 reaction pathways across 90 materials. To further accelerate screening, we developed a SISSO-based ML model to predict diffusion barriers with a 96.7% success rate in classifying fast vs. slow materials, supporting a robust, data-driven framework for assessing redox kinetics. Experimental validation was critical to confirming the predictive power of our models. We synthesized and tested a wide array of candidate materials, including Mn-doped hercynite and several Gd- and La-based perovskites. Notably, Sr 0.4 Gd 0.6 Mn 0.6 Al 0.4 O 3 (SGMA) and Gd 0.5 La 0.5 Co 0.5 Fe 0.5 O 3 (GLCF) emerged as leading STCH materials, exhibiting robust redox cycling and high hydrogen yields exceeding 150 µmol H 2 /g per cycle. These materials also retained over 50% of their hydrogen productivity under high-conversion conditions (H 2 O:H 2 = 1333:1), demonstrating strong thermodynamic favorability and promising performance under industrially relevant scenarios. Additional candidates, such as La 2 MnNiO 6 (L2MN), were found to produce even higher yields than ceria under standard STCH conditions. Our collaborators at Sandia National Laboratories confirmed these findings using high-temperature X-ray diffraction and thermogravimetric analysis, observing stable phase evolution and reversible redox activity. In several respects, the project went beyond the goals initially outlined in the SOPO. We published 17 peer-reviewed articles, including a large dataset of over 66,000 theoretical perovskites and a new structure prediction method (SPuDS-DFT) that accurately identifies ground-state structures at a fraction of the cost of traditional DFT. We demonstrated that our machine-learned G(T) model offers accuracy rivaling quasiharmonic calculations while being orders of magnitude faster. In partnership with the Materials Project, we made our datasets openly available, providing a powerful new resource for the broader materials science community. The combined computational and experimental advances of this project represent a significant advance in STCH materials discovery. By creating a robust, generalizable, and open workflow for thermodynamic and kinetic screening, and validating key findings through synthesis and reactor testing, we have provided a practical and scalable pathway for the rapid identification of new redox-active materials. The tools, data, and materials developed under this project are already supporting ongoing research and have laid the groundwork for the next generation of solar fuel technologies.

08 HYDROGEN↗
DOE OSTI2014

Energetic-particle-driven instabilities and induced fast-ion transport in a reversed field pinch

Multiple bursty energetic-particle (EP) driven modes with fishbone-like structure are observed during 1 MW tangential neutral-beam injection in a reversed field pinch (RFP) device. The distinguishing features of the RFP, including large magnetic shear (tending to add stability) and weak toroidal magnetic field (leading to stronger drive), provide a complementary environment to tokamak and stellarator configurations for exploring basic understanding of EP instabilities. Detailed measurements of the EP mode characteristics and temporal-spatial dynamics reveal their influence on fast ion transport. Density fluctuations exhibit a dynamically evolving, inboard-outboard asymmetric spatial structure that peaks in the core where fast ions reside. The measured mode frequencies are close to the computed shear Alfvén frequency, a feature consistent with continuum modes destabilized by strong drive. The frequency pattern of the dominant mode depends on the fast-ion species. Multiple frequencies occur with deuterium fast ions compared to single frequency for hydrogen fast ions. Furthermore, as the safety factor (q) decreases, the toroidal mode number of the dominant EP mode transits from n=5 to n=6 while retaining the same poloidal mode number m=1. The transition occurs when the m=1, n=5 wave-particle resonance condition cannot be satisfied as the fast-ion safety factor (q{sub fi}) decreases. The fast-ion temporal dynamics, measured by a neutral particle analyzer, resemble a classical predator-prey relaxation oscillation. It contains a slow-growth phase arising from the beam fueling followed by a rapid drop when the EP modes peak, indicating that the fluctuation-induced transport maintains a stiff fast-ion density profile. The inferred transport rate is strongly enhanced with the onset of multiple EP modes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

ELSI — An open infrastructure for electronic structure solvers

Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case of non-orthogonal basis sets, overlap matrices. System sizes can range from few to thousands or, in some examples, millions of atoms. Different discretization schemes (basis sets) and different system geometries (finite non-periodic vs. infinite periodic boundary conditions) yield matrices with different structures. The ELectronic Structure Infrastructure (ELSI) project provides an open-source software interface to facilitate the implementation and optimal use of high-performance solver libraries covering cubic scaling eigensolvers, linear scaling density-matrix-based algorithms, and other reduced scaling methods in between. In this paper, we present recent improvements and developments inside ELSI, mainly covering (1) new solvers connected to the interface, (2) matrix layout and communication adapted for parallel calculations of periodic and/or spin-polarized systems, (3) routines for density matrix extrapolation in geometry optimization and molecular dynamics calculations, and (4) general utilities such as parallel matrix I/O and JSON output. The ELSI interface has been integrated into four electronic structure code projects (DFTB+, DGDFT, FHI-aims, SIESTA), allowing us to rigorously benchmark the performance of the solvers on an equal footing. Based on results of a systematic set of large-scale benchmarks performed with Kohn–Sham density-functional theory and density-functional tight-binding theory, we identify factors that strongly affect the efficiency of the solvers, and propose a decision layer that assists with the solver selection process. As a result, we describe a reverse communication interface encoding matrix-free iterative solver strategies that are amenable, e.g., for use with planewave basis sets.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Ethylene glycol reforming on Pt(111): first-principles microkinetic modeling in vapor and aqueous phases

First-principles, periodic density functional theory (DFT) calculations and mean-field microkinetic modeling have been used to investigate the decomposition of ethylene glycol for hydrogen production on Pt(111) in vapor and aqueous phases. All dehydrogenated species derived from ethylene glycol (C 2 H x O 2 , x = 0–6) and methanol (CH y O, y = 0–4), and all elementary C–C, C–H, and O–H bond breaking steps are included in the microkinetic model. Reaction path analysis in vapor phase indicates that both initial C–H and O–H dehydrogenation steps are kinetically relevant at all temperatures (470–530 K). Initial O–H bond cleavage is reversible at low temperatures but accounts for an increasingly dominant fraction of the total reaction flux at higher temperatures. C–C bond scission is observed only after significant dehydrogenation (x ≤ 3) and is more likely to happen in surface intermediates where one of the cleavage products is CO. Here, the process is highly selective to the production of H2 compared to methanol. For aqueous-phase model development, free energies of solvation were computed for all surface intermediates and transition states using a continuum solvation approach. Our aqueous-phase microkinetic model predicts a 0.4 eV lower apparent activation energy and an order of magnitude larger turnover frequencies. Initial C–H bond cleavage becomes more important but the general trends are similar to the vapor phase, suggesting that the reaction chemistry is similar in both vapor and aqueous phases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Solution Structure and Scaling Laws of Cylindrical and Tapered Bottlebrush Polymers

Bottlebrush polymers are a unique class of macromolecular architectures with a plethora of potential industrial and pharmaceutical applications that critically depend on the bottlebrush shape and dimensions. Here, a systematic series of 12 cylindrical and 12 cone-shaped (tapered) bottlebrush polymers with poly(tert-butyl acrylate) (PtBA) or polystyrene (PS) side chains were synthesized using the sequential addition of macromonomers ring-opening metathesis polymerization (SAM-ROMP) grafting-through method. Small-angle neutron scattering (SANS) studies on dilute solutions of the two types of bottlebrush polymers provided noninvasive characterization of their structural dimensions and chain conformations. Simulated SANS traces, generated using coarse-grained molecular dynamics simulations, reproduced the distinctive features observed in the experimental SANS signals and provided necessary validation for data modeling. The combined analysis of experimental and simulated SANS signals yielded key structural and conformational parameters, including the bottlebrush radius, length, and Kuhn length as well as the excluded volume parameter and the correlation length of the polymer side chains. Importantly, the obtained structural parameters followed well-defined scaling laws as a function of the backbone and side chain degrees of polymerization, as predicted by mean field theories. In conclusion, these findings provide clear experimental and computational evidence of the interdependence of structural and conformational properties in an important class of polymer architectures.

36 MATERIALS SCIENCE↗
NASA NTRS1980

Application of a reversible chemical reaction system to solar thermal power plants

Three distributed dish solar thermal power systems using various applications of SO2/SO3 chemical energy storage and transport technology were comparatively assessed. Each system features various roles for the chemical system: (1) energy storage only, (2) energy transport, or (3) energy transport and storage. These three systems were also compared with the dish-Stirling, using electrical transport and battery storage, and the central receiver Rankine system, with thermal storage, to determine the relative merit of plants employing a thermochemical system. As an assessment criterion, the busbar energy costs were compared. Separate but comparable solar energy cost computer codes were used for distributed receiver and central receiver systems. Calculations were performed for capacity factors ranging from 0.4 to 0.8. The results indicate that SO2/SO3 technology has the potential to be more cost effective in transporting the collected energy than in storing the energy for the storage capacity range studied (2-15 hours)

Hanseth, E. J.↗
DOE OSTI2024

Improved cycle stability and high-rate capability of LiNbO 3 -coated Li 3 VO 4 as anode material for lithium-ion battery

Lithium vanadate (Li 3 VO 4 ) has garnered considerable attention as an alternative negative electrode material for non-aqueous lithium-ion batteries due to its high capacity, energy efficiency, and stable discharge voltage. Nonetheless, the Li 3 VO 4 material displays a low rate capability, attributed mainly to its poor intrinsic electronic conductivity. Here, in this study, we report the synthesis of lithium niobate LiNbO 3 -coated Li 3 VO 4 (LVO@LNO) using a one-pot sol-gel method. The resulting LVO@LNO demonstrates a high reversible capacity of approximately 530 mAh/g, which is more than double that of free Li 3 VO 4 . To explore the effect of the LNO coating process on the morphological and structural properties, Raman, XRD, operando XRD, XPS, SEM and HTEM analyses were conducted. To explain the enhancement of electronic conductivity in our modified material after a LiNbO 3 coating, we conducted an Ex-Situ electrochemical impedance (EIS) and Density Functional Theory (DFT) computational study. Additionally, we designed a full cell utilizing a 1 wt% LNO-coated LVO anode and NMC-811 cathode. The cell yielded an output voltage of approximately 2.8 V with a high initial specific capacity of 350 mAh/g versus to the anode, at 1C with a capacity retention of 85 % after 100 cycles.

25 ENERGY STORAGE↗
DOE OSTI2024

Evaluating Material Design Principles for Calcium-Ion Mobility in Intercalation Cathodes

Multivalent-ion batteries offer an alternative to Li-based technologies, with the potential for greater sustainability, improved safety, and higher energy density, primarily due to their rechargeable system featuring a passivating metal anode. Although a system based on the Ca 2+ /Ca couple is particularly attractive given the low electrochemical plating potential of Ca 2+ , the remaining challenge for a viable rechargeable Ca battery is to identify Ca cathodes with fast ion transport. In this work, a high-throughput computational pipeline is adapted to (1) discover novel Ca cathodes in a largely unexplored space of empty intercalation hosts and (2) develop material design rules for Ca-ion mobility. One candidate from the screening, W 2 O 3 (PO 4 ) 2 , is confirmed to have a low Nudged Elastic Band (NEB) barrier of 168 meV within a one-dimensional (1D) ion percolation topology. This candidate is subsequently synthesized and electrochemically tested, achieving reversible Ca cycling with a capacity of 25 mA h/g. To further accelerate the screening for promising Ca intercalation electrodes, machine learning (ML) Random Forest (RF) and Extreme Gradient Boosting (XGB) classification models are created with local environment descriptors based on a large, structurally and chemically diverse dataset of minimum energy pathways, spanning over 5,000 density functional theory (DFT) site energy calculations. Accuracies of 92% are achieved, material design metrics are quantified, ML force-fields are leveraged in an accelerated iteration of the screening, and a total of 27 novel Ca cathode materials are highlighted for further investigation.

25 ENERGY STORAGE↗
DOE OSTI2021

Origins of anisotropic transport in the electrically switchable antiferromagnet Fe 1/3 NbS 2

Recent experiments on the antiferromagnetic intercalated transition metal dichalcogenide Fe 1/3 NbS 2 have demonstrated reversible resistivity switching by application of orthogonal current pulses below its magnetic ordering temperature, making Fe 1/3 NbS 2 promising for spintronics applications. Here, we perform density functional theory calculations with Hubbard U corrections of the magnetic order, electronic structure, and transport properties of crystalline Fe 1/3 NbS 2 , clarifying the origin of the different resistance states. The two experimentally proposed antiferromagnetic ground states, corresponding to in-plane stripe and zigzag ordering, are computed to be nearly degenerate. In-plane cross sections of the calculated Fermi surfaces are anisotropic for both magnetic orderings, with the degree of anisotropy sensitive to the Hubbard U value. The in-plane resistance, computed within the Kubo linear response formalism using a constant relaxation time approximation, is also anisotropic, supporting a hypothesis that the current-induced resistance changes are due to a repopulating of antiferromagnetic domains. Our calculations indicate that the transport anisotropy of Fe 1/3 NbS 2 in the zigzag phase is reduced relative to stripe, consistent with the relative magnitudes of resistivity changes in experiment. Finally, our calculations reveal the likely directionality of the current-domain response, specifically, which domains are energetically stabilized for a given current direction.

36 MATERIALS SCIENCE↗
NASA NTRS1988

Cross-B convection of artificially created, negative-ion clouds and plasma depressions - Low-speed flow

A negative-ion, positive-ion plasma produced by the release of an electron attachment chemical into the F region becomes electrically polarized by collisions with neutrals moving across magnetic field lines. The resulting electric field causes E x B drift of the two ion species and the residual electrons. The cross-field flow of the modified ionosphere is computed using a two-dimensional numerical simulation which includes electron attachment and mutual neutralization chemistry, self-consistent electric fields, and three-species plasma transport. The velocity of the plasma is initially in the direction of the neutral wind because the negative-ion cloud is a Pedersen conductivity enhancement. As the positive and negative ions react, the Pedersen conductivity becomes depressed below the ambient value and the velocity of the plasma reverses direction. A plasma hole remains after the positive and negative ions have mutually neutralized. The E x B gradient drift instability produces irregularities on the upwind edge of the hole.

Bernhardt, Paul A.↗
NASA NTRS1991

Numerical, experimental, and theoretical study of convective instability of flows over pointed bodies at incidence

A study is conducted to investigate whether the behavior of the asymmetric mean flow observed on pointed bodies of revolution at incidence remains consistent with the presence of a convective instability of an original symmetric flow, even in the incidence range where virtually bistable behavior of the asymmetric flow is observed. By means of a retractable wire located near the tip, it is determined experimentally that for all angles of attack tested (30 to 60 degs), changing the size or location of the controlled disturbance results in a finite change in the asymmetric flow field, even to the extent of reversing the sign of the side force or becoming almost symmetric. The process is reversible; returning the wire to an original position likewise restores the corresponding flow field and mean side force. The effect of wire location (roll angle and distance from the tip) as well as angle of attack and flow conditions are evaluated experimentally by means of flow visualization and side-force measurements for a generic ogive-cylinder model in a low-speed wind tunnel. Evaluation of the results in the light of computational observations and theoretical considerations yields an affirmative answer to the question posed.

Degani, David↗
NASA NTRS1993

Operator versus computer control of adaptive automation

Adaptive automation refers to real-time allocation of functions between the human operator and automated subsystems. The article reports the results of a series of experiments whose aim is to examine the effects of adaptive automation on operator performance during multi-task flight simulation, and to provide an empirical basis for evaluations of different forms of adaptive logic. The combined results of these studies suggest several things. First, it appears that either excessively long, or excessively short, adaptation cycles can limit the effectiveness of adaptive automation in enhancing operator performance of both primary flight and monitoring tasks. Second, occasional brief reversions to manual control can counter some of the monitoring inefficiency typically associated with long cycle automation, and further, that benefits of such reversions can be sustained for some time after return to automated control. Third, no evidence was found that the benefits of such reversions depend on the adaptive logic by which long-cycle adaptive switches are triggered.

Hilburn, Brian↗
DOE OSTI2016

ATMOSPHERIC CHEMISTRY FOR ASTROPHYSICISTS: A SELF-CONSISTENT FORMALISM AND ANALYTICAL SOLUTIONS FOR ARBITRARY C/O

We present a self-consistent formalism for computing and understanding the atmospheric chemistry of exoplanets from the viewpoint of an astrophysicist. Starting from the first law of thermodynamics, we demonstrate that the van’t Hoff equation (which describes the equilibrium constant), Arrhenius equation (which describes the rate coefficients), and procedures associated with the Gibbs free energy (minimization, rescaling) have a common physical and mathematical origin. We address an ambiguity associated with the equilibrium constant, which is used to relate the forward and reverse rate coefficients, and restate its two definitions. By necessity, one of the equilibrium constants must be dimensionless and equate to an exponential function involving the Gibbs free energy, while the other is a ratio of rate coefficients and must therefore possess physical units. We demonstrate that the Arrhenius equation takes on a functional form that is more general than previously stated without recourse to tagging on ad hoc functional forms. Finally, we derive analytical models of chemical systems, in equilibrium, with carbon, hydrogen, and oxygen. We include acetylene and are able to reproduce several key trends, versus temperature and carbon-to-oxygen ratio, published in the literature. The rich variety of behavior that mixing ratios exhibit as a function of the carbon-to-oxygen ratio is merely the outcome of stoichiometric book-keeping and not the direct consequence of temperature or pressure variations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗