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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Cosmology with moving bimetric fluids

We study cosmological implications of bigravity and massive gravity solutions with non-simultaneously diagonal metrics by considering the generalized Gordon and Kerr-Schild ansatzes. The scenario that we obtain is equivalent to that of General Relativity with additional non-comoving perfect fluids. We show that the most general ghost-free bimetric theory generates three kinds of effective fluids whose equations of state are fixed by a function of the ansatz. Different choices of such function allow to reproduce the behaviour of different dark fluids. In particular, the Gordon ansatz is suitable for the description of various kinds of slowly-moving fluids, whereas the Kerr-Schild one is shown to describe a null dark energy component. The motion of those dark fluids with respect to the CMB is shown to generate, in turn, a relative motion of baryonic matter with respect to radition which contributes to the CMB anisotropies. CMB dipole observations are able to set stringent limits on the dark sector described by the effective bimetric fluid.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

A transferable force field for CdS-CdSe-PbS-PbSe solid systems

A transferable force field for the PbSe-CdSe solid system using the partially charged rigid ion model has been successfully developed and was used to study the cation exchange in PbSe-CdSe heteronanocrystals [A. O. Yalcin et al., “Atomic resolution monitoring of cation exchange in CdSe-PbSe heteronanocrystals during epitaxial solid-solid-vapor growth,” Nano Lett. 14, 3661–3667 (2014)]. In this work, we extend this force field by including another two important binary semiconductors, PbS and CdS, and provide detailed information on the validation of this force field. The parameterization combines Bader charge analysis, empirical fitting, and ab initio energy surface fitting. When compared with experimental data and density functional theory calculations, it is shown that a wide range of physical properties of bulk PbS, PbSe, CdS, CdSe, and their mixed phases can be accurately reproduced using this force field. The choice of functional forms and parameterization strategy is demonstrated to be rational and effective. This transferable force field can be used in various studies on II-VI and IV-VI semiconductor materials consisting of CdS, CdSe, PbS, and PbSe. Here, we demonstrate the applicability of the force field model by molecular dynamics simulations whereby transformations are initiated by cation exchange.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Benchmarking density functionals for hydrogen-helium mixtures with quantum Monte Carlo: Energetics, pressures, and forces

An accurate understanding of the phase diagram of dense hydrogen and helium mixtures is a crucial component in the construction of accurate models of Jupiter, Saturn, and Jovian extrasolar planets. Though DFT based rst principles methods have the potential to provide the accuracy and computational e ciency required for this task, recent benchmarking in hydrogen has shown that achieving this accuracy requires a judicious choice of functional, and a quanti cation of the errors introduced. In this work, we present a quantum Monte Carlo based benchmarking study of a wide range of density functionals for use in hydrogen-helium mixtures at thermodynamic conditions relevant for Jovian planets. Not only do we continue our program of benchmarking energetics and pressures, but we deploy QMC based force estimators and use them to gain insights into how well the local liquid structure is captured by di erent density functionals. We nd that TPSS, BLYP and vdW-DF are the most accurate functionals by most metrics, and that the enthalpy, energy, and pressure errors are very well behaved as a function of helium concentration. Beyond this, we highlight and analyze the major error trends and relative di erences exhibited by the major classes of functionals, and estimate the magnitudes of these e ects when possible.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2021

Machine Learning the COSMO Model for Predicting Thermodynamics of Electrolyte Mixtures

Bottom-up design of electrolyte mixtures for battery systems requires predicting macro thermodynamic properties from molecular constituents. For instance, molten salt electrolyte batteries require conditions far above room temperature to operate. Therefore, discovering mixtures with increasingly lower eutectic melting points is desirable. A model that can approximate chemical activity is a valuable tool to search through the vast compositional design space. Machine learning can predict properties of materials such as vibrational free energies, electronic energy gaps, and thermal conductivities. Moreover, they can learn physical models such as interatomic potentials. The COSMO-SAC model uses theory and empirical parameterization to predict liquid-vapor and liquid-solid properties using first-principles calculations. However, obtaining activity coefficients required for parameterizing the COSMO-SAC model is costly and limited to a select chemical space. In this work, we explored if machine learning methods could improve the COSMO-SAC model and bridge density functional theory calculations to liquid phase thermodynamic properties. Our data-driven approach uses existing databases for sigma-profiles of organic solvents and reconciles their methodological differences via ensemble averaging. First, an optimal machine learning model is constructed for each dataset. Our machine learning algorithms use the sigma-profile as an input feature to predict binary mixtures' activity coefficients using multi-output regression. Each dataset uses different choices of functionals, methods, and basis sets. Therefore, our ensemble model attempts to predict corrected activity coefficients given the combination of all the model outputs. The activity coefficients used for training are generated using the COSMO-SAC model. This approach enables the extraction of meaningful information from the existing datasets to improve the COSMO-SAC model for obtaining thermodynamic properties of electrolyte mixtures. With the liquid phase activities, we can identify electrolyte mixtures that meet desired phase equilibria conditions.

Thermodynamics↗
DOE OSTI2020

Hole–hole Tamm–Dancoff-approximated density functional theory: A highly efficient electronic structure method incorporating dynamic and static correlation

The study of photochemical reaction dynamics requires accurate as well as computationally efficient electronic structure methods for the ground and excited states. While time-dependent density functional theory (TDDFT) is not able to capture static correlation, complete active space self-consistent field methods neglect much of the dynamic correlation. Hence, inexpensive methods that encompass both static and dynamic electron correlation effects are of high interest. Here, we revisit hole–hole Tamm–Dancoff approximated (hh-TDA) density functional theory for this purpose. The hh-TDA method is the hole–hole counterpart to the more established particle–particle TDA (pp-TDA) method, both of which are derived from the particle–particle random phase approximation (pp-RPA). In hh-TDA, the N-electron electronic states are obtained through double annihilations starting from a doubly anionic (N+2 electron) reference state. In this way, hh-TDA treats ground and excited states on equal footing, thus allowing for conical intersections to be correctly described. Furthermore, the treatment of dynamic correlation is introduced through the use of commonly employed density functional approximations to the exchange-correlation potential. Additionally, we show that hh-TDA is a promising candidate to efficiently treat the photochemistry of organic and biochemical systems that involve several low-lying excited states—particularly those with both low-lying ππ* and nπ* states where inclusion of dynamic correlation is essential to describe the relative energetics. In contrast to the existing literature on pp-TDA and pp-RPA, we employ a functional-dependent choice for the response kernel in pp- and hh-TDA, which closely resembles the response kernels occurring in linear response and collinear spin-flip TDDFT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Modeling approaches for addressing unrelaxable bound constraints with unconstrained optimization methods

We explore novel approaches for solving nonlinear optimization problems with unrelaxable bound constraints, which must be satisfied before the objective function can be evaluated. Our method reformulates the unrelaxable bound-constrained problem as an unconstrained optimization problem that is amenable to existing unconstrained optimization methods. The reformulation relies on a domain warping to form a merit function; the choice of the warping determines the level of exactness with which the unconstrained problem can be used to find solutions to the bound-constrained problem, as well as key properties of the unconstrained formulation such as smoothness. We develop theory when the domain warping is a multioutput sigmoidal warping, and we explore the practical elements of applying unconstrained optimization methods to the formulation. Here, we develop an algorithm that exploits the structure of the sigmoidal warping to guarantee that unconstrained optimization algorithms applied to the merit function will find a stationary point to the desired tolerance.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2014

The Phoenix TECP Relative Humidity Sensor: Revised Results

The original calibration function of the RH sensor on the Phoenix mission's Thermal and Electrical Conductivity Sensor (TECP), has been revised to correct the erroneously-published original calibration equation, to demonstrate the value of this unique data set, and to improve characterization of H2O exchange between the martian regolith and atmosphere. TECP returned two data streams, the temperature of the electronics analog board (Tb) and the digital 12-bit output of the RH sensor (DN), both of which are required to uniquely specify the H2O abundance. Because the original flight instrument calibration was performed against a pair of hygrometers that measured frost point (Tf), the revised calibration equation is also cast in terms of frost point. The choice of functional form for the calibration function is minimally constrained. A series of profiles across the calibration data cloud at constant DN and Tb does not reveal any evidence of a complex functional form. Therefore, a series of polynomials in both DN and Tb was investigated, along with several non-linear functions of DN and Tb.

Phoenix mission↗
DOE OSTI2023

Ocean Energy: Markets - Currency - Impact. Dimension of & Choices in the Technology Development Space: Preprint

This paper presents considerations of the employment of ocean wave energy to support different energy demand side applications. The key aspect in these considerations is the wave energy supported achievable positive impact and associated tangible contribution in service of common societal good and of the natural commons. The level of impact that can be delivered is dependent on both, the level of contribution of the supported energy use application, and the compatibility and unique suitability of the wave energy resource and its characteristics with the needs of the application. Thus, a variety of ocean wave energy markets, the key value indicators or "currency' in which these markets trade the value delivered and the achievable positive impact, are reflected upon. Ocean wave energy supported acquisition of high quality ocean system data across a wide spectrum of system properties is identified as a highly impactful application enabling and/or improving a comprehensive range of impactful ocean system activities. The technology development process towards these markets and desired impacts requires relevant technology development progress guidance and metrics. Going beyond technology readiness levels and technology performance levels, the notion of further technology development progress scales towards high impact and high contribution are proposed. These scales and the associated technology properties can be regarded as additional technology development dimensions to span-up the technology development space in which desired system capability and functional requirement choices and subsequent ideation, innovation, research and technology development decisions can and are to be made.

data market↗
DOE OSTI2025

Measurement of the double-differential inclusive jet cross section in proton-proton collisions at $\sqrt{s}$ = 5.02 TeV

The inclusive jet cross section is measured as a function of jet transverse momentum pT and rapidity y. The measurement is performed using proton-proton collision data at $\sqrt{s}$ = 5.02 TeV, recorded by the CMS experiment at the LHC, corresponding to an integrated luminosity of 27.4 pb −1 . The jets are reconstructed with the anti-k T algorithm using a distance parameter of R = 0.4, within the rapidity interval |y| < 2, and across the kinematic range 0.06 < p T < 1 TeV. The jet cross section is unfolded from detector to particle level using the determined jet response and resolution. The results are compared to predictions of perturbative quantum chromodynamics, calculated at both next-to-leading order and next-to-next-to-leading order. The predictions are corrected for nonperturbative effects, and presented for a variety of parton distribution functions and choices of the renormalization/factorization scales and the strong coupling α S .

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Deterministic Walks with Choice

This paper studies deterministic movement over toroidal grids, integrating local information, bounded memory and choice at individual nodes. The research is motivated by recent work on deterministic random walks, and applications in multi-agent systems. Several results regarding passing tokens through toroidal grids are discussed, as well as some open questions.

Cayley graphs↗
DOE OSTI2018

Heterogeneous Catalytic Oxidation of Amides to Imides by Manganese Oxides

Herein, we report a one-step peroxide mediated heterogeneous catalytic oxidation of amides to imides utilizing a series of manganese oxides. Among them, Cs/Mn 2 O 3 was found to be the most active catalyst for the selective partial oxidation of N-benzylbenzamide to diphenyl imide. We have been able to apply an optimized oxidation method to other aromatic substrates. The feasibility of using air as an oxidant, the heterogeneous nature, inexpensive catalytic materials, respectable turnover numbers, and chemoselectivity to imides make this methodology an attractive choice for functional group transformations of amides to imides.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Automated fit of high-dimensional potential energy surfaces using cluster analysis and interpolation over descriptors of chemical environment

We present a method for fitting high-dimensional potential energy surfaces that is almost fully automated, can be applied to systems with various chemical compositions, and involves no particular choice of function form. We tested it on four systems: Ag{sub 20}, Sn{sub 6}Pb{sub 6}, Si{sub 10}, and Li{sub 8}. The cost for energy evaluation is smaller than the cost of a density functional theory (DFT) energy evaluation by a factor of 1500 for Li{sub 8}, and 60 000 for Ag{sub 20}. We achieved intermediate accuracy (errors of 0.4 to 0.8 eV on atomization energies, or, 1% to 3% on cohesive energies) with rather small datasets (between 240 and 1400 configurations). We demonstrate that this accuracy is sufficient to correctly screen the configurations with lowest DFT energy, making this function potentially very useful in a hybrid global optimization strategy. We show that, as expected, the accuracy of the function improves with an increase in the size of the fitting dataset.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Verifying Deep Reductions in the Nuclear Arsenals: Development and Demonstration of a Motion-detection Subsystem for a “Buddy Tag” Using Non-export Controlled Accelerometers

Future nuclear arms-control agreements may place numerical limits on items that are difficult to monitor with national technical means, even when complemented with onsite inspections. Such items could include small objects and mobile assets, such as non-deployed nuclear warheads and mobile missile launchers. Typically, this verification task can be addressed with unique identifiers, but standard tagging techniques may be unacceptable in this case due to host concerns about safety and intrusiveness. First proposed in the late 1980s and partially developed by Sandia National Laboratories in the early 1990s, the “Proximity Tag” or “Buddy Tag” concept seeks to overcome these concerns by separating the tag from the treaty accountable item itself. A buddy tag has two key elements: a tamper-indicating enclosure and a motion-detection system designed to detect illicit movements in a stand-down period. As part of this project, we have built a buddy-tag prototype for demonstration and evaluation purposes. This paper reviews the design choices and functionalities of the tag’s motion-detection subsystem.We pursue a modular approach for the tag’s hardware, built around an Arduino-class microcontroller and a non-export-controlled low-noise accelerometer, and use open-source algorithms for the motion-detection software. Finally, we discuss the results of an extensive experimental campaign involving both indoor and outdoor measurements assessing the performance of the tag under real-world environmental conditions.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2019

Influence of Current Annealing on the Temperature Dependences of Magnetoimpedance in Amorphous Microwires

Further miniaturization of magnetic electron devices and devices of microsystem engineering in many ways depends on the optimal choice of functional materials (media) used in working bodies, specifically, sensory elements (for example, in local magnetic field sensors, mechanical stress/strain sensors, temperature sensors, etc.). Among promising materials in this respect are ferromagnetic wires consisting of a glass-coated amorphous alloy filament. The magnetoimpedance of such filaments turns out to be highly sensitive to the above external factors: the so-called giant magnetoimpedance effect. The performance of these devices is highly temperature stable, which is important for many applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

PeakWorks

The PeakWorks software is designed to assist in the quantitative analysis of atom probe tomography (APT) generated mass spectra. Specifically, through an interactive user interface, mass peaks can be identified automatically (defined by a threshold) and/or identified manually. The software then provides a means to assign specific elemental isotopes (including more than one) to each peak. The software also provides a means for the user to choose background subtraction of each peak based on background fitting functions, the choice of which is left to the users discretion. Peak ranging (the mass range over which peaks are integrated) is also automated allowing the user to chose a quantitative range (e.g. full-widthhalf- maximum). The software then integrates all identified peaks, providing a background-subtracted composition, which also includes the deconvolution of peaks (i.e. those peaks that happen to have overlapping isotopic masses). The software is also able to output a 'range file' that can be used in other software packages, such as within IVAS. A range file lists the peak identities, the mass range of each identified peak, and a color code for the peak. The software is also able to generate 'dummy' peak ranges within an outputted range file that can be used within IVAS to provide a means for background subtracted proximity histogram analysis.

Source record↗
DOE OSTI2017

Minimally Intrusive Verification of Deep Nuclear Warhead Reductions: A Fresh Look at the Buddy-Tag Concept

Future nuclear arms - control agreements may place numerical limits on the total number of warheads in the nuclear arsenals of states. Verifying these limits may require inspectors to account for individual warheads, both deployed and non-deployed. This task could be accomplished with unique identifiers, but standard tagging techniques may be unacceptable in this case due to host concerns about safety and intrusiveness. To resolve this dilemma, we revisit the so - called Buddy Tag concept first proposed by Sandia National Laboratories in the early 1990s. The conceptual innovation in the Buddy Tag was to by separate the tag from the treaty limited item itself. Verification of the pairings between tags and limited items would take place during a short-notice inspection, where the host would be required to produce one buddy tag for each item. Sensors on the Buddy Tag would show that it had not been moved to the inspected site after the inspection was declared (e.g., within the last 24-48 hours). If the inspector counted more (or fewer) treaty limited items than Buddy Tags at the inspected site, a treaty violation could be asserted. Using a number of single-site inspections, an inspecting party can hold the host at risk for discovery of violating the treaty at an enterprise level by possessing more treaty limited items than the treaty allows. In this project, we developed a buddy-tag prototype for demonstration and evaluation purposes. This paper summarizes the performance requirements for an advanced Buddy Tag, the proposed conduct of operations, the design choices and functionalities of the different subsystems, and initial testing results. The report also summarizes peer review feedback obtained throughout the project.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
NASA NTRS1981

Alternative formulations of magnetospheric plasma electrodynamics

The fundamental equations of magnetospheric plasma electrodynamics are considered from a theoretical standpoint that stresses the basic equivalence of various seemingly different formal representations. The mathematical properties of vector fields are reviewed, and their implications in electrodynamics are studied. The irrotational and solenoidal parts of the electric field are associated with two physically distinct types of sources. Relativistic covariance and gauge invariance in electromagnetic theory are reviewed and discussed in the context of an approach in which the mathematical properties of vector fields are taken as primary concepts. Special attention is given to the use and interpretation of the Coulomb gauge potential functions. This choice of gauge is sometimes regarded with undue suspicion, possibly because of a certain paradox concerning causality. The paradox is discussed and resolved. Useful properties of the Coulomb gauge are identified. These need not be limited to the case of slow time variations and can extend beyond the limits of validity of ideal MHD theory.

Cragin, B. L.↗
NASA NTRS1987

Postbuckling of laminated anisotropic panels

A two-part study of the buckling and postbuckling of laminated anisotropic plates with bending-extensional coupling is presented. The first part involves the development and application of a modified Rayleigh-Ritz analysis technique. Modifications made to the classical technique can be grouped into three areas. First, known symmetries of anisotropic panels are exploited in the selection of approximation functions. Second, a reduced basis technique based on these same symmetries is applied in the linear range. Finally, geometric boundary conditions are enforced via an exterior penalty function approach, rather than relying on choice of approximation functions to satisfy these boundary conditions. Numerical results are presented for both the linear and nonlinear range, with additional studies made to determine the effect of variation in penalty parameter and number of basis vectors. In the second part, six panels possessing anisotropy and bending-extensional coupling are tested. Detailed comparisons are made between experiment and finite element results in order to gain insight into the postbuckling and failure characteristics of such panels. The panels are constructed using two different lamination sequences, and panels with three different aspect ratios were constructed for each lamination sequence.

Jeffrey, Glenda L.↗