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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,441 records · Page 80
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Quantification of the REE 3+ aqua ions and chloride species in aqueous fluids by in situ Raman spectroscopy using perturbations of the water band

Acidic NaCl-rich aqueous fluids play a crucial role in forming hydrothermal rare earth elements (REE) mineral deposits. Aqueous REE mobility is mostly controlled by the stabilities of REE 3+ and REE chloride species. Our current knowledge of REE speciation is based on solubility data, thermodynamic models and in situ spectroscopic measurements, sometimes coupled with molecular simulations. Here, in this study, we investigate Nd and Yb speciation in pH2 Cl-bearing solutions at 25 °C and 0.1 MPa with variable Cl/REE ratios using Raman Spectroscopy in solutions with 0.1 to 0.6 mol/kg NdCl 3 or YbCl 3 and 0.2 to 3.2 mol/kg NaCl. Due to the challenges in resolving the REE-Cl band, we developed a new method using the water vibrational mode and multivariate curve resolution (MCR) analysis. The Raman spectra for the vibrational band of water (2700 to 3900 cm –1 ) were collected at 25 °C and fitted by three Gaussian sub-peaks, then quantified using MCR analysis to de-convolute the water band into bulk H 2 O and the perturbations caused by of Cl – , REE 3+ , and REE chloride species. REE speciation based on the perturbations of the water band indicates that REE 3+ aqua ions dominate acidic solutions at 25 °C, but up to ~20 mol% YbCl 2+ forms at high YbCl 3 concentrations. The new method is promising for quantifying in situ speciation of the REE 3+ aqua ions and REE chloride species in aqueous fluids while providing information on the hydration of ions. This method improves our molecular level understanding of REE aqueous species stability and their role in REE mobilization during fluid-rock interaction.

58 GEOSCIENCES↗
DOE OSTI2020

Efficient method for estimation of fission fragment yields of $\textit{r}$-process nuclei

Background: More than half of all the elements heavier than iron are made by the rapid neutron capture process (or $\textit{r}$ process). For very-neutron-rich astrophysical conditions, such at those found in the tidal ejecta of neutron stars, nuclear fission determines the $\textit{r}$-process endpoint, and the fission-fragment yields shape the final abundances of 110 ≤ $\textit{A}$ ≤ 170 nuclei. The knowledge of fission-fragment yields of hundreds of nuclei inhabiting very-neutron-rich regions of the nuclear landscape is thus crucial for the modeling of heavy-element nucleosynthesis. Purpose: In this study, we propose a model for the fast calculation of fission-fragment yields based on the concept of shell-stabilized prefragments defined with help of the nucleonic localization functions. Methods: To generate realistic potential-energy surfaces and nucleonic localizations, we apply Skyrme density-functional theory. In this work, the distribution of the neck nucleons among the two prefragments is obtained by means of a statistical model. Results: We benchmark the method by studying the fission yields of 178 Pt, 240 Pu, 254 Cf, and 254,256,258 Fm and show that it satisfactorily explains the experimental data. We then make predictions for 254 Pu and 290 Fm as two representative cases of fissioning nuclei that are expected to significantly contribute during the $\textit{r}$-process nucleosynthesis occurring in neutron-star mergers. Conclusions: The proposed framework provides an efficient alternative to microscopic approaches based on the evolution of the system in a space of collective coordinates all the way to scission. It can be used to carry out global calculations of fission-fragment distributions across the $\textit{r}$-process region.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Infrared laser induced population transfer and parity selection in {sup 14}NH{sub 3}: A proof of principle experiment towards detecting parity violation in chiral molecules

We have set up an experiment for the efficient population transfer by a sequential two photon—absorption and stimulated emission—process in a molecular beam to prepare quantum states of well defined parity and their subsequent sensitive detection. This provides a proof of principle for an experiment which would allow for parity selection and measurement of the time evolution of parity in chiral molecules, resulting in a measurement of the parity violating energy difference Δ{sub pv}E between enantiomers of chiral molecules. Here, we present first results on a simple achiral molecule demonstrating efficient population transfer (about 80% on the average for each step) and unperturbed persistence of a selected excited parity level over flight times of about 1.3 ms in the beam. In agreement with model calculations with and without including nuclear hyperfine structure, efficient population transfer can be achieved by a rather simple implementation of the rapid adiabatic passage method of Reuss and coworkers and considering also the stimulated Raman adiabatic passage technique of Bergmann and coworkers as an alternative. The preparation step uses two powerful single mode continuous wave optical parametric oscillators of high frequency stability and accuracy. The detection uses a sensitive resonantly enhanced multiphoton ionization method after free flight lengths of up to 0.8 m in the molecular beam. Using this technique, we were able to also resolve the nuclear hyperfine structure in the rovibrational levels of the ν{sub 1} and ν{sub 3} fundamentals as well as the 2ν{sub 4} overtone of {sup 14}NH{sub 3}, for which no previous data with hyperfine resolution were available. We present our new results on the quadrupole coupling constants for the ν{sub 1}, ν{sub 3}, and 2ν{sub 4} levels in the context of previously known data for ν{sub 2} and its overtone, as well as ν{sub 4}, and the ground state. Thus, now, {sup 14}N quadrupole coupling constants for all fundamentals and some overtones of {sup 14}NH{sub 3} are known and can be used for further theoretical analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

A study on the local convergence and dynamics of the two-step and derivative-free Kung–Traub’s method

We present a local convergence analysis of a two-step and derivative-free Kung–Traub’s method, which is based on a parameter and has fourth order of convergence. Using basins of attraction of the method, dynamical behavior of the scheme is studied and the best choice of the parameter is found in the sense of reliability and stability. Some illustrative examples show that as the parameter gets close to zero, radius of convergence of the method becomes larger.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Physics-based adaptivity of a spectral method for the Vlasov–Poisson equations based on the asymmetrically-weighted Hermite expansion in velocity space

We propose a spectral method for the 1D-1V Vlasov–Poisson system where the discretization in velocity space is based on asymmetrically-weighted Hermite functions, dynamically adapted via a scaling α and shifting u of the velocity variable. Specifically, at each time instant an adaptivity criterion selects new values of α and u based on the numerical solution of the discrete Vlasov–Poisson system obtained at that time step. Once the new values of the Hermite parameters α and u are fixed, the Hermite expansion is updated and the discrete system is further evolved for the next time step. The procedure is applied iteratively over the desired temporal interval. The key aspects of the adaptive algorithm are: the map between approximation spaces associated with different values of the Hermite parameters that preserves total mass, momentum and energy; and the adaptivity criterion to update α and u based on physics considerations relating the Hermite parameters to the average velocity and temperature of each plasma species. For the discretization of the spatial coordinate, we rely on Fourier functions and use the implicit midpoint rule for time stepping. The resulting numerical method possesses intrinsically the property of fluid-kinetic coupling, where the low-order terms of the expansion are akin to the fluid moments of a macroscopic description of the plasma, while kinetic physics is retained by adding more spectral terms. Moreover, the scheme features conservation of total mass, momentum and energy associated in the discrete, for periodic boundary conditions. A set of numerical experiments confirms that the adaptive method outperforms the non-adaptive one in terms of accuracy and stability of the numerical solution.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Low frequency azimuthal stability of the ionization region of the Hall thruster discharge. II. Global analysis

The linear stability of the Hall thruster discharge is analysed against axial-azimuthal perturbations in the low frequency range using a time-dependent 2D code of the discharge. This azimuthal stability analysis is spatially global, as opposed to the more common local stability analyses, already afforded previously (D. Escobar and E. Ahedo, Phys. Plasmas 21(4), 043505 (2014)). The study covers both axial and axial-azimuthal oscillations, known as breathing mode and spoke, respectively. The influence on the spoke instability of different operation parameters such as discharge voltage, mass flow, and thruster size is assessed by means of different parametric variations and compared against experimental results. Additionally, simplified models are used to unveil and characterize the mechanisms driving the spoke. The results indicate that the spoke is linked to azimuthal oscillations of the ionization process and to the Bohm condition in the transition to the anode sheath. Finally, results obtained from local and global stability analyses are compared in order to explain the discrepancies between both methods.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Microstructural, thermal and antibacterial properties of electron beam irradiated Bombyx mori silk fibroin films

The Bombyx mori silk fibroin (SF) films were prepared by solution casting method and the effects of electron beam on structural, thermal and antibacterial responses of the prepared films were studied. The electron irradiation for different doses was carried out using 8 MeV Microtron facility at Mangalore University. The changes in microstructural parameters and thermal stability of the films were investigated using Wide Angle X-ray Scattering (WAXS) and thermogravimetric analysis (TGA) respectively. Both microstructuralline parameters (crystallite size and lattice strain (g in %)) and thermal stability of the irradiated films have increased with radiation dosage. Agar diffusion method demonstrated the antibacterial activity of SF film which was increased after irradiation on both Gram-positive and Gram-negative species.

36 MATERIALS SCIENCE↗
DOE OSTI2013

A Global, Multi-Resolution Approach to Regional Ocean Modeling

In this collaborative research project between Pennsylvania State University, Colorado State University and Florida State University, we mainly focused on developing multi-resolution algorithms which are suitable to regional ocean modeling. We developed hybrid implicit and explicit adaptive multirate time integration method to solve systems of time-dependent equations that present two ignorantly different scales. We studied the e ects of spatial simplicial meshes on the stability and the conditioning of fully discrete approximations. We also studies adaptive nite element method (AFEM) based upon the Centroidal Voronoi Tessellation (CVT) and superconvergent gradient recovery. Some of these techniques are now being used by geoscientists(such as those at LANL).

58 GEOSCIENCES↗
DOE OSTI2021

Visual Tool for Assessing Stability of DER Configurations on Three-Phase Radial Networks

Here, we present a method and tool for evaluating the placement of Distributed Energy Resources (DER) on distribution circuits in order to control voltages and power flows. Our previous work described Phasor-Based Control (PBC), a novel control framework where DERs inject real and reactive power to track voltage magnitude and phase angle targets. Here, we employ linearized power flow equations and integral controllers to develop a linear state space model for PBC acting on a three-phase unbalanced network. We use this model to evaluate whether a given inverter-based DER configuration admits a stable set of controller gains, which cannot be done by analyzing controllability nor by using the Lyapunov equation. Instead, we sample over a parameter space to identify a stable set of controller gains. Our stability analysis requires only a line impedance model and does not entail simulating the system or solving an optimization problem. We incorporate this assessment into a publicly available visualization tool and demonstrate three processes for evaluating many control configurations on the IEEE 123-node test feeder (123NF).

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2016

The modification of BaCe{sub 0.5}Zr{sub 0.3}Y{sub 0.2}O{sub 3–δ} with copper oxide: Effect on the structural and transport properties

The effect of the content of CuO additive on the sinterability, phase composition, microstructure, and electrical properties of BaCe{sub 0.5}Zr{sub 0.3}Y{sub 0.2}O{sub 3–δ} proton-conducting material is studied. Ceramic samples were produced by the citrate–nitrate synthesis method with the addition of 0, 0.25, 0.5, and 1% CuO. It is shown that the relative density of the samples containing 0.5 and 1% CuO is higher than 94% at a sintering temperature of 1450°C, whereas the relative density of the material is no higher than 85% at a lower content of the sintering additive. From the data of X-ray diffraction analysis and scanning electron microscopy, it is established that the introduction of a small CuO content (0.25%) is inadequate for single-phase and high-dense ceramics to be formed. The conductivity and scanning electron microscopy data show that the sample with BaCe{sub 0.5}Zr{sub 0.3}Y{sub 0.2}O{sub 3–δ} + 0.5% CuO composition possesses high total and ionic conductivities as well as a high degree of microstructural stability after hydrogen reduction of the ceramics. The citrate–nitrate method modified by the introduction of a small CuO content can be recommended for the production of single-phase, gas-tight, and high-conductivity electrolytes based on both BaCeO{sub 3} and BaZrO{sub 3}.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Templated synthesis of metal nanorods in silica nanotubes

A method of preparing a metal nanorod. The method includes seeding a metal nanoparticle within the lumen of a nanotube, and growing a metal nanorod from the seeded metal nanoparticle to form a metal nanorod-nanotube composite. In some cases, the nanotube includes metal binding ligands attached to the inner surface. Growing of the metal nanorod includes incubating the seeded nanotube in a solution that includes: a metal source for the metal in the metal nanorod, the metal source including an ion of the metal; a coordinating ligand that forms a stable complex with the metal ion; a reducing agent for reducing the metal ion, and a capping agent that stabilizes atomic monomers of the metal. Compositions derived from the method are also provided.

36 MATERIALS SCIENCE↗
DOE OSTI2012

A RADIATION TRANSFER SOLVER FOR ATHENA USING SHORT CHARACTERISTICS

We describe the implementation of a module for the Athena magnetohydrodynamics (MHD) code that solves the time-independent, multi-frequency radiative transfer (RT) equation on multidimensional Cartesian simulation domains, including scattering and non-local thermodynamic equilibrium (LTE) effects. The module is based on well known and well tested algorithms developed for modeling stellar atmospheres, including the method of short characteristics to solve the RT equation, accelerated Lambda iteration to handle scattering and non-LTE effects, and parallelization via domain decomposition. The module serves several purposes: it can be used to generate spectra and images, to compute a variable Eddington tensor (VET) for full radiation MHD simulations, and to calculate the heating and cooling source terms in the MHD equations in flows where radiation pressure is small compared with gas pressure. For the latter case, the module is combined with the standard MHD integrators using operator splitting: we describe this approach in detail, including a new constraint on the time step for stability due to radiation diffusion modes. Implementation of the VET method for radiation pressure dominated flows is described in a companion paper. We present results from a suite of test problems for both the RT solver itself and for dynamical problems that include radiative heating and cooling. These tests demonstrate that the radiative transfer solution is accurate and confirm that the operator split method is stable, convergent, and efficient for problems of interest. We demonstrate there is no need to adopt ad hoc assumptions of questionable accuracy to solve RT problems in concert with MHD: the computational cost for our general-purpose module for simple (e.g., LTE gray) problems can be comparable to or less than a single time step of Athena's MHD integrators, and only few times more expensive than that for more general (non-LTE) problems.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Catalyzed CO.sub.2-transport membrane on high surface area inorganic support

Disclosed are membranes and methods for making the same, which membranes provide improved permeability, stability, and cost-effective manufacturability, for separating CO.sub.2 from gas streams such as flue gas streams. High CO.sub.2 permeation flux is achieved by immobilizing an ultra-thin, optionally catalyzed fluid layer onto a meso-porous modification layer on a thin, porous inorganic substrate such as a porous metallic substrate. The CO.sub.2-selective liquid fluid blocks non-selective pores, and allows for selective absorption of CO.sub.2 from gas mixtures such as flue gas mixtures and subsequent transport to the permeation side of the membrane. Carbon dioxide permeance levels are in the order of 1.0.times.10.sup.-6 mol/(m.sup.2sPa) or better. Methods for making such membranes allow commercial scale membrane manufacturing at highly cost-effective rates when compared to conventional commercial-scale CO.sub.2 separation processes and equipment for the same and such membranes are operable on an industrial use scale.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Catalyzed CO.sub.2-transport membrane on high surface area inorganic support

Disclosed are membranes and methods for making the same, which membranes provide improved permeability, stability, and cost-effective manufacturability, for separating CO.sub.2 from gas streams such as flue gas streams. High CO.sub.2 permeation flux is achieved by immobilizing an ultra-thin, optionally catalyzed fluid layer onto a meso-porous modification layer on a thin, porous inorganic substrate such as a porous metallic substrate. The CO.sub.2-selective liquid fluid blocks non-selective pores, and allows for selective absorption of CO.sub.2 from gas mixtures such as flue gas mixtures and subsequent transport to the permeation side of the membrane. Carbon dioxide permeance levels are in the order of 1.0.times.10.sup.-6 mol/(m.sup.2sPa) or better. Methods for making such membranes allow commercial scale membrane manufacturing at highly cost-effective rates when compared to conventional commercial-scale CO.sub.2 separation processes and equipment for the same and such membranes are operable on an industrial use scale.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Molecular nonlinear dynamics and protein thermal uncertainty quantification

This work introduces molecular nonlinear dynamics (MND) as a new approach for describing protein folding and aggregation. By using a mode system, we show that the MND of disordered proteins is chaotic while that of folded proteins exhibits intrinsically low dimensional manifolds (ILDMs). The stability of ILDMs is found to strongly correlate with protein energies. We propose a novel method for protein thermal uncertainty quantification based on persistently invariant ILDMs. Extensive comparison with experimental data and the state-of-the-art methods in the field validate the proposed new method for protein B-factor prediction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Explainable Bayesian Neural Network for Probabilistic Transient Stability Analysis Considering Wind Energy

While several data-driven models have been developed for transient stability assessment, how to consider the uncertainties from load and renewable generations and provide interpretation of data-driven assessment results are still open. This paper proposes an explainable Bayesian Neural Network (BNN) for probabilistic transient stability assessment (TSA). By extracting the uncertainties from loads and wind farms, the BNN model can make a reliable prediction and quantify the prediction uncertainties. We also develop the Gradient Shap algorithm to make the global and local explanations for the probabilistic TSA model, a significant advantage over existing black-box data-driven methods. Numerical results on the modified IEEE 39-bus system show that the proposed method outperforms the existing methods in terms of prediction accuracy and uncertainty quantification capabilities. The explainability of the proposed method allows system operators to design preventive controls for enhancing system stability.

Bayesian Neural Network↗
DOE OSTI2019

Elastic Properties of Lithium and Sodium Amides

This paper presents the optimization of the structural parameters of tetragonal and orthorhombic crystals α-LiNH{sub 2} and α-NaNH{sub 2} and computation of elastic constants and flexibility coefficients using the all-electron implementation of the Gaussian and augmented plane wave density functional method. The obtained elastic constants satisfy all conditions of mechanical stability of LiNH{sub 2} and α-NaNH{sub 2} crystals. From the viewpoint of elastic properties, α-LiNH{sub 2} crystal is isotropic, while α-NaNH{sub 2} crystal is rather anisotropic. Anisotropy under compression in α-NaNH{sub 2} crystal is higher than that under shear. The former is brittle, the latter is more plastic.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗