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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 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

A Multivibrational Mode Relaxation Scheme for Two-Temperature Thermochemical State Models

An approach to estimate the effective vibrational relaxation time for polyatomic molecules under the context of two-temperature thermochecmial state model is proposed. Landau-Teller vibrational relaxation equation is used as a basis, and vibrational energies are estimated with partition energy functions assuming harmonic oscillator model. A special weighting procedure is presented, and effective vibrational relaxation time is derived. A series of numerical experiments with CO2 and NH3 mixtures is performed, and the aeroheating results are presented. The results of CO2 environment simulations are compared with the vibrational relaxation model of Park et al. [JTHT, 8(1994), pp. 9–23]. The simulations are also conducted with a modified Landau-Teller expression.

Vibrational relaxation time↗
NASA NTRSDate not supplied

Metal Hydroxide and Oxyhydroxide Gas Database

In a high temperature combustion situation such as a gas turbine or rocket engine, combustion products include water vapor. This water vapor reacts with oxides in the hot-gas-path to form volatile hydroxides and oxyhydroxides. The oxides may be structural oxide components or protective oxides on alloys or non-oxide ceramics. In either case, this enhanced volatilization leads to degradation of components. Reliable thermochemical data for many metal hydroxides and oxyhydroxides has not been available. We review a database put together at NASA over many years based on experimental and ab initio computations for thermochemical data of Al, Si, Ti, Cr, Mn, Y, Zr, La, Ta, Gd, and Yb hydroxides and oxyhydroxides. Experimental methods for measuring thermodynamic quantities of metal hydroxides and oxyhydroxides are limited since the required high temperatures and high pressures preclude many conventional methods. Nonetheless, transpiration has proven a valuable tool in our laboratories for the Si-O-H, Cr-O-H, and Ti-O-H systems. Data are analyzed with second and third law methods. These data can be leveraged with quantum chemistry to provide reliable free energy functions for the third law calculation and comparison to the derived enthalpies of formation. Both wave function and DFT methods can be utilized for deriving the thermodynamic functions for the various metal hydroxides and oxyhydroxides. We have found that, in general, reasonable molecular geometries and spectroscopic data can be derived with a relatively low level of theory, i.e. DFT with the B3LYP functional. Accurate calculations of the enthalpy of formation require higher levels of theory, such as the Coupled Cluster, Singles, Doubles, and perturbative Triples CCSD(T) approach with complete basis sets (CBS). Also, corrections for hindered rotations and anharmonicity are necessary. For some symmetries, the anharmonic correction has proven to be a challenge and we have found that this is only treated properly by certain codes. The database lists the fHo(298), So(298), and Cp in the form Cp = A + BT + CT2 + D/T + E/T2, where A, B, C, D, and E are the fitting constants. Thus, it can be easily used in any of the common computational thermochemistry codes. To date, the database contains 51 gaseous species of the formula MOx(OH)y.

Metal Hydroxides↗
DOE OSTI2017

New Approaches and Applications for Monte Carlo Perturbation Theory

This paper presents some of the recent and new advancements in the extension of Monte Carlo Perturbation Theory methodologies and application. In particular, the discussed problems involve Brunup calculation, perturbation calculation based on continuous energy functions, and Monte Carlo Perturbation Theory in loosely coupled systems.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Modified Virtual Oscillator-Based Operation of Grid-Forming Converters with Single Voltage Sensor: Preprint

This paper proposes a virtual oscillator-based control architecture for a grid-forming converter with an inner current control loop. In general, the virtual oscillator is based on a Lienard type of oscillator equation with a cubic nonlinearity. A virtual oscillator alone cannot accommodate unbalanced or harmonic mitigation while operating converters in grid-forming mode. Therefore, to accomplish better tracking performance, incorporating the provision for nonlinear and/or unbalanced loads, an inner current control loop is utilized that is based on the Lyapunov energy function type control architecture. To reduce the overall cost of implementation and ensure proper phase difference in the generated voltages, the implemented virtual oscillator operates with only one voltage feedback from the point of common coupling. To verify the effectiveness of the proposed approach, the overall system has been modeled in MATTLAB/Simulink and PLECS domain. This paper also presents case studies showing the successful production of low harmonic load voltages under nonideal loading conditions, along with other important results.

dual second order generalized integrator↗
DOE OSTI2025

Efficient sampling of free energy landscapes with functions in Sobolev spaces

Molecular simulations of biological and physical phenomena generally involve sampling complicated, rough energy landscapes characterized by multiple local minima. In this work, we introduce a new family of methods for advanced sampling that draw inspiration from functional representations used in machine learning and approximation theory. As shown here, such representations are particularly well suited for learning free energies using artificial neural networks. As a system evolves through phase space, the proposed methods gradually build a model for the free energy as a function of one or more collective variables, from both the frequency of visits to distinct states and generalized force estimates corresponding to such states. Implementation of the methods is relatively simple and, more importantly, for the representative examples considered in this work, they provide computational efficiency gains of up to several orders of magnitude over other widely used simulation techniques.

Approximation theory↗
DOE OSTI2015

On the accuracy of density functional theory and wave function methods for calculating vertical ionization energies

The best practice in computational methods for determining vertical ionization energies (VIEs) is assessed, via reference to experimentally determined VIEs that are corroborated by highly accurate coupled-cluster calculations. These reference values are used to benchmark the performance of density functional theory (DFT) and wave function methods: Hartree-Fock theory, second-order Møller-Plesset perturbation theory, and Electron Propagator Theory (EPT). The core test set consists of 147 small molecules. An extended set of six larger molecules, from benzene to hexacene, is also considered to investigate the dependence of the results on molecule size. The closest agreement with experiment is found for ionization energies obtained from total energy difference calculations. In particular, DFT calculations using exchange-correlation functionals with either a large amount of exact exchange or long-range correction perform best. The results from these functionals are also the least sensitive to an increase in molecule size. In general, ionization energies calculated directly from the orbital energies of the neutral species are less accurate and more sensitive to an increase in molecule size. For the single-calculation approach, the EPT calculations are in closest agreement for both sets of molecules. For the orbital energies from DFT functionals, only those with long-range correction give quantitative agreement with dramatic failing for all other functionals considered. The results offer a practical hierarchy of approximations for the calculation of vertical ionization energies. In addition, the experimental and computational reference values can be used as a standardized set of benchmarks, against which other approximate methods can be compared.

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

DeePKS-kit: A package for developing machine learning-based chemically accurate energy and density functional models

We introduce DeePKS-kit, an open-source software package for developing machine learning based energy and density functional models. DeePKS-kit is interfaced with PyTorch, an open-source machine learning library, and PySCF, an ab initio computational chemistry program that provides simple and customized tools for developing quantum chemistry codes. It supports the DeePHF and DeePKS methods. In addition to explaining the details in the methodology and the software, we also provide an example of developing a chemically accurate model for water clusters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Electroweak splitting functions and high energy showering

We derive the electroweak (EW) collinear splitting functions for the Standard Model, including the massive fermions, gauge bosons and the Higgs boson. We first present the splitting functions in the limit of unbroken SU(2) L × U(1) Y and discuss their general features in the collinear and soft-collinear regimes. These are the leading contributions at a splitting scale ( k T ) far above the EW scale (v). We then systematically incorporate EW symmetry breaking (EWSB), which leads to the emergence of additional “ultra-collinear” splitting phenomena and naive violations of the Goldstone-boson Equivalence Theorem. We suggest a particularly convenient choice of non-covariant gauge (dubbed “Goldstone Equivalence Gauge”) that disentangles the effects of Goldstone bosons and gauge fields in the presence of EWSB, and allows trivial book-keeping of leading power corrections in v/ k T . We implement a comprehensive, practical EW showering scheme based on these splitting functions using a Sudakov evolution formalism. Novel features in the implementation include a complete accounting of ultra-collinear effects, matching between shower and decay, kinematic back-reaction corrections in multi-stage showers, and mixed-state evolution of neutral bosons ( γ/Z/h ) using density-matrices. We employ the EW showering formalism to study a number of important physical processes at O (1-10 TeV) energies. They include (a) electroweak partons in the initial state as the basis for vector-boson-fusion; (b) the emergence of “weak jets” such as those initiated by transverse gauge bosons, with individual splitting probabilities as large as O (35%); (c) EW showers initiated by top quarks, including Higgs bosons in the final state; (d) the occurrence of O (1) interference effects within EW showers involving the neutral bosons; and (e) EW corrections to new physics processes, as illustrated by production of a heavy vector boson ( W ') and the subsequent showering of its decay products.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Simultaneous Energy Generation and Flow Enhancement (Electroslippage Effect) in Polyelectrolyte Brush Functionalized Nanochannels

Energy generation through nanofluidics is a topic of great nanotechnological relevance. In this work, we conduct all-atom molecular dynamics (MD) simulations of the transport of water and ions in a pressure-driven flow in nanochannels grafted with charged polyelectrolyte (PE) brushes and discover the possibility of simultaneous electrokinetic energy generation and flow enhancement (henceforth denoted as the electroslippage effect). Such PE-brush-functionalized nanochannels have been recently shown to demonstrate an overscreening (OS) effect (characterized by the presence of a greater number of screening counterions within the PE brush layer than needed to screen the PE brush charges), a consequent presence of excess coions within the PE brush-free bulk, and a coion-driven electroosmotic (EOS) transport in the presence of small to moderate applied axial electric fields. Here, however, we find that the streaming current, which represents the current generated by the flow-driven downstream advection of the charge imbalance present within the electric double layer (EDL) that screen the PE brush charges, is governed by the migration of the counterions. This stems from the fact that the highest contribution to the overall streaming current arises from the region near the PE brush-water interface (where there is an excess of counterions), while the brush-free bulk yields a hitherto unreported, but small, coion-dictated streaming current. This downstream advection of the charge imbalance (and the resultant counterion-driven streaming current) eventually leads to the development of an electric field (streaming electric field) in the direction that is opposite to the direction of the counterion-driven streaming current. The streaming current and the streaming electric field interact to generate the electrokinetic energy. Equally importantly, this streaming electric field induces an EOS transport, which becomes coion-driven, due to the presence of excess coions in the brush-free bulk. For the case of nanochannels grafted with negatively charged PE brushes, the streaming electric field will be in a direction that is opposite to the pressure-driven transport, and hence the coion (or anion) driven EOS flow, will be in the same direction as the pressure-driven transport. On the other hand, for the case of nanochannels grafted with positively charged PE brushes, the streaming electric field will be in the same direction as the pressure-driven flow, and hence the coion (or cation) driven EOS flow, will again be in the same direction as the pressure-driven flow. Therefore, whenever there occurs the presence of the OS and the resulting coion-driven EOS transport in PE brush grafted nanochannels, regardless of the sign of the charges of the PE brushes, this EOS transport will always aid the pressure-driven transport and will cause the most fascinating increase in the net volume flow rate across the nanochannel cross section, which is the electroslippage effect.

overscreening↗
DOE OSTI2023

Microstructure and Residual Stress in Functionally Graded 316L Stainless Steel/Inconel 625 Alloys Fabricated by Direct Energy Deposition

Functionally graded materials (FGMs) provide a unique solution to combine distinct properties within a single component to enhance its overall performance. Understanding the microstructure and residual stress distribution is particularly important as the material dissimilarity in FGMs can result in high residual stress that affects the mechanical integrity of structural components. Here, this work aims to study the microstructure and residual stress of additively manufactured FGMs and the effects of isothermal annealing. In this study, 316L stainless steel/Inconel 625 FGMs were built by direct energy deposition, and characterized by optical and electron microscopy as well as synchrotron-based X-ray diffraction. Our study reveals that thermal annealing at 500°C for 3 h has minimal effects on the microstructure and chemistry of the graded materials, but effectively relieves the residual stress and leads to a uniform distribution of residual stress.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Core-collapse supernovae in the Dark Energy Survey: luminosity functions and host galaxy demographics

ABSTRACT We present the luminosity functions and host galaxy properties of the Dark Energy Survey (DES) core-collapse supernova (CCSN) sample, consisting of 69 Type II and 50 Type Ibc spectroscopically and photometrically confirmed supernovae over a redshift range 0.045 < z < 0.25. We fit the observed DES griz CCSN light curves and K-correct to produce rest-frame R-band light curves. We compare the sample with lower redshift CCSN samples from Zwicky Transient Facility (ZTF) and Lick Observatory Supernova Search (LOSS). Comparing luminosity functions, the DES and ZTF samples of SNe II are brighter than that of LOSS with significances of 3.0σ and 2.5σ, respectively. While this difference could be caused by redshift evolution in the luminosity function, simpler explanations such as differing levels of host extinction remain a possibility. We find that the host galaxies of SNe II in DES are on average bluer than in ZTF, despite having consistent stellar mass distributions. We consider a number of possibilities to explain this – including galaxy evolution with redshift, selection biases in either the DES or ZTF samples, and systematic differences due to the different photometric bands available – but find that none can easily reconcile the differences in host colour between the two samples and thus its cause remains uncertain.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Editorial: Functional nanomaterials for energy applications

In order to leap forward from the energy crisis issues and improve lifestyle, we all are looking positively toward nanomaterials or nanostructures. Thus, the exploration of new features of both typical and novel materials at the nanoscale level is playing important role in the development of innovative and improved energy technologies that have the capability of conserve/convert energy at large extend. By tailoring the surface morphology of materials in its nanoforms, the functional properties can be significantly adapted and specifically combined to produce highly potent multifunctional materials for conversion, storage, and consumption of energy in various forms. The papers selected for this special issue represent a good panel for addressing various energy applications including solar cell, fuel cells, nanofluid twisters, and gas sensors. Of course, the selected topic and the papers are not an exhaustive representation of the utilization of functional nanomaterials for energy applications. Nevertheless, they represent the rich and many-facet knowledge, which we have the pleasure of sharing with the readers.

14 SOLAR ENERGY↗
DOE OSTI2016

Unconditionally energy stable time stepping scheme for Cahn–Morral equation: Application to multi-component spinodal decomposition and optimal space tiling

An unconditionally energy stable time stepping scheme is introduced to solve Cahn–Morral-like equations in the present study. It is constructed based on the combination of David Eyre's time stepping scheme and Schur complement approach. Although the presented method is general and independent of the choice of homogeneous free energy density function term, logarithmic and polynomial energy functions are specifically considered in this paper. The method is applied to study the spinodal decomposition in multi-component systems and optimal space tiling problems. A penalization strategy is developed, in the case of later problem, to avoid trivial solutions. Extensive numerical experiments demonstrate the success and performance of the presented method. According to the numerical results, the method is convergent and energy stable, independent of the choice of time stepsize. Its MATLAB implementation is included in the appendix for the numerical evaluation of algorithm and reproduction of the presented results. -- Highlights: •Extension of Eyre's convex–concave splitting scheme to multiphase systems. •Efficient solution of spinodal decomposition in multi-component systems. •Efficient solution of least perimeter periodic space partitioning problem. •Developing a penalization strategy to avoid trivial solutions. •Presentation of MATLAB implementation of the introduced algorithm.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Energy Efficient Formaldehyde Synthesis by Direct Hydrogenation of Carbon Monoxide in Functionalized Metal–Organic Frameworks

Formaldehyde (CH 2 O) is a highly versatile platform chemical with an annual production of over 30 megatons. The current most widely used industrial method for formaldehyde synthesis is very energy intensive and plagued with significant exergy losses. We propose a highly efficient heterogeneous nanoporous catalyst capable of direct hydrogenation of CO to CH 2 O followed by condensation of CH 2 O from a mixture of CO and H 2 , which are non-condensable gases. The key to this synthesis is a Lewis Pair (LP) functionalized metal-organic framework (MOF) heterogeneous porous catalyst. We have computed reaction pathways, barriers, and uncertainties for CO hydrogenation on a LP functionalized MOF using various density functional theory (DFT) methods and high-level ab initio methods. We have assessed the uncertainties in the energetics inherent in the DFT functionals. Here, we predict that the thermodynamics of CH 2 O synthesis will be enhanced relative to gas phase synthesis and more importantly, will not be equilibrium limited because the barrier to product desorption from the MOF is much lower than the barrier for the reverse reaction. Hence, the product will be continuously removed from the process, facilitating very high overall conversion rates. Our proposed process will dramatically improve the sustainability of CH 2 O synthesis.

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

RT-EOM-CCSD Calculations of Inner and Outer Valence Ionization Energies and Spectral Functions

Photoelectron spectroscopy (PES) is a standard experimental method for material characterization, but its interpretation can be hampered by its reliance on standard materials. To facilitate the study of unknown systems, theoretical methods are desirable. Here we present a real-time equation-of-motion coupled cluster (RT-EOM-CC) approach for valence PES, extending our core-level development. Here, we demonstrate that RT-EOM-CC yields ionization energies and spectral functions in good agreement with experiment and CI-based methods, even for some more correlated cases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗