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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

A Pilot-Scale Evaluation of Natural Gas-Based Foam at Elevated Pressure and Temperature Conditions

Abstract Nitrogen (N2) and Carbon Dioxide (CO2) foams have been used as hydraulic fracturing fluids for several decades to reduce water usage and minimize damage in water-sensitive reservoirs. These foam treatments require gases to be liquefied and transported to site. An alternative approach would be to use natural gas (NG) that is readily available from nearby wells, pipelines, and processing facilities as the internal, gaseous phase to create a NG-based foam. Hydraulic fracturing with NG foam is a relatively inexpensive option, makes use of an abundant and often wasted resource, and may even provide production benefits in certain reservoirs. As part of an ongoing development project sponsored by the Department of Energy (DOE), the surface process to create NG foam is being developed and the properties of NG foam are being explored. This paper presents recent results from a rigorous pilot-scale demonstration of NG foam over a range of operating scenarios relevant to surface and bottomhole conditions with a variety of base-fluid mixtures. The Pilot-scale Foam Test Facility (PFTF) used in these investigations is first described. The PFTF is capable of generating foamed fluids at pressures up to 7,500 psig and at temperatures in excess of 300°F. Then, results from several investigations aimed at proving NG foam at conditions relevant to the field are presented. NG foam was characterized using rheology measurements and flow visualization techniques. Experiments were performed to investigate the texture and stability of NG foam generated by two different mixing methods: one using a custom designed tee to match mixing velocities in the field where the gas phase is jetted into the aqueous stream, and another to ensure comprehensive mixing for laboratory analysis. Parametric studies were conducted to explore the effects of flow rate, foam quality, and temperature on the stability of NG foam. Moreover, different fluid preparations were used to investigate the effect of base fluid and additive concentrations on the stability of NG foams. Additional laboratory studies that investigated foam stability with produced water and multicomponent NG mixtures are also reported. The NG foams explored in these investigations exhibited typical, shear-thinning behavior observed in rheological studies of N2- and CO2-based foams. The measured viscosity and observed stability indicate that NG foams are well suited for fracturing applications. Like other foams, NG foam exhibits sensitivity to operating temperature characterized by a decrease in apparent viscosity as temperature increases. Rapid foam breakdown was observed at significantly elevated temperatures exceeding 290°F. In addition to fluid characterization, these investigations also yielded several key lessons that should be applied to future field demonstrations of NG foam.

Beck, Griffin↗
DOE OSTI2024

Stress-hybrid virtual element method on six-noded triangular meshes for compressible and nearly-incompressible linear elasticity

In this paper, we present a first-order Stress-Hybrid Virtual Element Method (SH-VEM) on six-noded triangular meshes for linear plane elasticity. Here, we adopt the Hellinger–Reissner variational principle to construct a weak equilibrium condition and a stress based projection operator. In each element, the stress projection operator is expressed in terms of the nodal displacements, which leads to a displacement based formulation. This stress-hybrid approach assumes a globally continuous displacement field while the stress field is discontinuous across each element. The stress field is initially represented by divergence-free tensor polynomials based on Airy stress functions, but we also present a formulation that uses a penalty term to enforce the element equilibrium conditions, referred to as the Penalty Stress-Hybrid Virtual Element Method (PSH-VEM). Numerical results are presented for PSH-VEM and SH-VEM, and we compare their convergence to the composite triangle FEM and B-bar VEM on benchmark problems in linear elasticity. The SH-VEM converges optimally in the L 2 norm of the displacement, energy seminorm, and the L 2 norm of hydrostatic stress. Furthermore, the results reveal that PSH-VEM converges in most cases at a faster rate than the expected optimal rate, but it requires the selection of a suitably chosen penalty parameter.

42 ENGINEERING↗
DOE OSTI2022

A theoretical investigation of the effect of Ga alloying on thermodynamic stability, electronic-structure, and oxidation resistance of Ti 2 AlC MAX phase

We present a systematic investigation of thermodynamic stability, phase-reaction, and chemical activity of Al containing disordered Ti 2 (Al-Ga)C MAX phases using machine-learning driven high-throughput framework to understand the oxidation resistance behavior with increasing temperature and exposure to static oxygen. The A-site (at Al) disordering of Ti 2 AlC with Ga shows significant change in the chemical activity of Al with increasing temperature and exposure to static oxygen, which is expected to enable surface segregation of Al, thereby, the formation of Al 2 O 3 and improved oxidation resistance. We performed in-depth convex hull analysis of ternary Ti-Al-C, Ti-Ga-C, and Ti-Al-Ga-C based MAX phase, and provide detailed contribution arising from electronic, chemical and vibrational entropies. The thermodynamic analysis shows change in the Gibbs formation enthalpy (ΔG form ) at higher temperatures, which implies an interplay of temperature-dependent enthalpy and entropic contributions in oxidation resistance Ga doped Ti 2 AlC MAX phases. A detailed electronic structure and chemical bonding analysis using crystal orbital Hamilton population method reveal the origin of change in phases stability and in oxidation resistance in disorder Ti2(Al 1-x Ga x )C MAX phases. Our electronic structure analysis correlate well with the change in oxidation resistance of Ga doped MAX phases. We believe our study provides a useful guideline to understand to role of alloying on electronic, thermodynamic, and oxidation related mechanisms of bulk MAX phases, which can work as a precursor to understand oxidation behavior of twodimensional MAX phases, i.e., MXenes (transition metal carbides, carbonitrides and nitrides).

36 MATERIALS SCIENCE↗
DOE OSTI2021

Stabilized Nanocrystalline Alloys: The Intersection of Grain Boundary Segregation with Processing Science

Processing science for nanocrystalline metals has largely focused on far-from-equilibrium methods that can generate many grain boundaries with excess defect energy. Conversely, the science of stabilizing nanocrystalline alloys has largely focused on the lowering of that excess defect energy through grain boundary segregation, bringing nanocrystalline structures closer to equilibrium. With increasing technological adoption of stabilized nanocrystalline alloys, there is a substantial need for research at the intersection of these two fields. This review lays out the basic thermodynamic issues of the two subfields and surveys the literature on the most common processing methods, including severe plastic deformation, ball milling, physical vapor deposition, and electrodeposition. We provide an overview of studies that have examined grain boundary segregation through each of these methods and identify general themes. We conclude that there is substantial scope for more systematic work at the intersection of these fields to understand how nonequilibrium processing affects grain boundary segregation.

Materials Science↗
DOE OSTI2021

Improvement of Numerical Methods in Pronghorn

During the fiscal year of 2021, the finite-volume method (FVM) was deployed in Pronghorn to provide improved efficiency, stability, and accuracy for coarse-mesh, thermal-hydraulics problems. While the main goals of fiscal year 2021 were met, several issues emerged from the early deployment of the finite-volume method in Pronghorn. These issues were: The compressible and incompressible formulations that were implemented are inadequate for many nuclear reactor flow problems; Omission of terms accounting for the porosity and Darcy-Forchheimer body force discontinuities in the Rhie-Chow interpolation lead to oscillations in pressure and velocity at these discontinuities; The FVM lacks a correction for non-orthogonal grids for computing accurate pressure gradient leading to loss of accuracy in regions with skewed elements; The FVM currently uses a monolithic solver. Monolithic solvers have issues dealing with the saddle-point nature of the discretized fluid equations. The result are bad convergence if direct factorization is not used and large memory consumption when direct factorization is used. These four issues are addressed in this report. In particular, we report the completion of the following task: Implementation of a weakly compressible formulation in the MOOSE Navier-Stokes module; Implementation of Moukalled’s method for including body forces in the RCI. Additionally, we identified the need to smooth the porosity using Moukalled’s face-cell smoothing operator; Implementation of a non-orthogonal correction for the Green-Gauss gradient computation; Preliminary implementation of a SIMPLE segregated solver.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

TH-CD-207A-09: Stay On Target: Dynamic, Patient-Specific Templates of Fiducial Marker Clusters for IGRT

Purpose: Pancreatic SBRT relies on extremely accurate delivery of ablative radiation doses to the target, and intra-fractional tracking of fiducial markers can facilitate improvements in dose delivery. However, this requires algorithms that are able to find fiducial markers with high speed and accuracy. The purpose of this study was to develop a novel marker tracking algorithm that is robust against many of the common errors seen with traditional template matching techniques. Methods: Using CBCT projection images, a method was developed to create detailed template images of fiducial marker clusters without prior knowledge of the number of markers, their positions, or their orientations. Briefly, the method (i) enhances markers in projection images, (ii) stabilizes the cluster’s position, (iii) reconstructs the cluster in 3D, and (iv) precomputes a set of static template images dependent on gantry angle. Furthermore, breathing data were used to produce 4D reconstructions of clusters, yielding dynamic template images dependent on gantry angle and breathing amplitude. To test these two approaches, static and dynamic templates were used to track the motion of marker clusters in more than 66,000 projection images from 75 CBCT scans of 15 pancreatic SBRT patients. Results: For both static and dynamic templates, the new technique was able to locate marker clusters present in projection images 100% of the time. The algorithm was also able to correctly locate markers in several instances where only some of the markers were visible due to insufficient field-of-view. In cases where clusters exhibited deformation and/or rotation during breathing, dynamic templates resulted in cross-correlation scores up to 70% higher than static templates. Conclusion: Patient-specific templates provided complete tracking of fiducial marker clusters in CBCT scans, and dynamic templates helped to provide higher cross-correlation scores for deforming/rotating clusters. This novel algorithm provides an extremely accurate method to detect fiducial markers during treatment. Research funding provided by Varian Medical Systems to Miften and Jones.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Systematic Characterization of Power Hardware-in-the-Loop Evaluation Platform Stability: Preprint

This paper presents a systematic approach to characterize the stability of a power-hardware-in-the-loop (PHIL) platform, an important step in PHIL tests. Many existing works focus the stability assessments on the PHIL interface algorithm; however, this work considers all software and hardware subsystems that form the closed loop of the PHIL experiment and develops a complete closed-loop stability assessment. This assessment is developed in the context of a common framework that can be readily applied to other PHIL platforms. This paper presents methods for characterizing key PHIL subsystems toward obtaining transfer functions to be used for analysis. The systematic stability assessment approach is demonstrated for a case study involving PHIL testing of a solar inverter and validated using experimental data. assessment. This assessment is developed in the context of a common framework that can be readily applied to other PHIL platforms. This paper presents methods for characterizing key PHIL subsystems toward obtaining transfer functions to be used for analysis. The systematic stability assessment approach is demonstrated for a case study involving PHIL testing of a solar inverter and validated using experimental data.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2026

Foundational insights into the mechanical and molecular evolution of porcine skin gelatin during gelation

Gelatin is a widely used material in biomedical fields, particularly in regenerative medicine and tissue engineering, due to its biocompatibility and versatile properties. While prior research has explored methods to enhance gelatin's mechanical strength and stability, fundamental studies on gelatin, specifically its curing process, mechanical stiffness, and chemical evolution during gelation, remain limited. This study uses ultrasonic testing and Fourier Transform Infrared Spectroscopy (FTIR) to examine gelatin's stiffness and molecular changes during gelation. Samples of 175 and 300 Porcine Skin Bloom Strength Gelatin at concentrations of 2% and 6% (w/v) were analyzed. Through transmission ultrasonic testing helped identify key transition points in gelation, with higher concentrations exhibiting delayed transitions. FTIR revealed that C-N bond formation peaks early while N-H bond deformation persists. A correlation emerged between sound speed and peak absorbance, suggesting that changes in molecular mobility may contribute to the observed sound speed behavior during periods of active bond formation. However, as gelation continues, fewer bonding components may be available, potentially decreasing molecular movement and contributing to the observed increase in sound speed. These findings provide insights into gelatin's mechanical and chemical evolution, offering a framework for improved control over its gelation kinetics. Swept-Frequency Acoustic Interferometry (SFAI) was performed at the end of the curing process to measure the sound speed, enabling the calculation of the bulk moduli of the gelatin samples. The combined use of ultrasonic and FTIR testing provides a non-destructive method for characterizing gelatin and other biomaterials. This approach advances understanding of gelatin curing behavior and supports the development of safer biomaterials with tailored mechanical properties for various applications such as tissue engineering and regenerative medicine.

Biomaterials↗
DOE OSTI2016

One-dimensional mercury(II) halide coordination polymers of 3,6-bis(2-pyridyl)-1,2,4,5-tetrazine ligand: Synthesis, crystal structure, spectroscopic and DFT studies

Three new coordination polymers, [Hg(μ-bptz)X{sub 2}]{sub n} (X=Cl (1), Br (2)) and [Hg{sub 2}(μ-bptz)(μ-I){sub 2}I{sub 2}]{sub n} (3) (bptz=3,6-bis(2-pyridyl)-1,2,4,5-tetrazine) were synthesized. X-ray structural analysis indicated that compounds 1 and 2 are composed of one-dimensional (1D) linear chains while the compound 3 has 1D stair-stepped structure. The electronic band structure along with density of states (DOS) calculated by the DFT method indicates that compound 1 and 2 are direct band gap semiconductors; however, compound 3 is an indirect semiconductor. The linear optical properties of the compounds are also calculated by DFT method. According to the DFT calculations, the observed emission band of the compounds in solid state is due to electron transfer from an excited bptz-π* state (CBs) to the top of VBs. {sup 1}H NMR spectra of the compounds indicate that, in solution phase, the compounds don’t decompose completely. Thermal stability of the compounds is studied using TG, DTA methods. - Graphical abstract: Synthesis, crystal structure and emission spectra of [Hg(μ-bptz)X{sub 2}]{sub n} (X=Cl and Br) and [Hg{sub 2}(μ-bptz)(μ-I){sub 2}I{sub 2}]{sub n} are presented. The electronic band structure and linear optical properties of the compounds are calculated by the DFT method. - Highlights: • Three 1D Hg(II) halide coordination polymers with bptz ligand have been prepared. • The structures of the compounds are determined by single crystal XRD. • DFT calculations show that [Hg(μ-bptz)X{sub 2}]{sub n} (X=Cl and Br) have a direct band gap. • DFT calculations show that [Hg{sub 2}(μ-bptz)(μ-I){sub 2}I{sub 2}]{sub n} has an indirect band gap. • The compounds show an intraligand electron transfer emission band in solid state.

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

Mechanochemical solid/liquid reaction in formation of alane

Methods for forming alane are described. The method drives the alane producing chemical reaction by a mechanical energy source such as a ball mill and includes stabilization of the product with solvent. At least one of the reactants is insoluble in the solvent. Thus, the product is both stabilized and phase-separated from the reactant(s) immediately upon formation. The method can be used to form .alpha.-alane, for instance for use in hydrogen storage.

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

DFT study of small fullerene dimer complexes C{sub 20}-N{sub m}@C{sub n} (m = 1-6 and n = 24, 28, 32, 36 and 40)

First principle calculations based on density functional theory were performed to calculate the structural and electronic properties of C{sub 20}-N{sub m}@C{sub n} dimer complexes. The calculated binding energies of the complexes formed are comparable to C{sub 60} dimer which ensures their stability. The bond lengths of these dimer complexes were found to be nearly same as pure complexes C{sub 20}-C{sub n}. Further, nitrogen (N) atoms were encapsulated inside the secondary cage (C{sub n}) of dimer complexes and the number of N atoms depends on diameter of the cage. The HOMO-LUMO gaps of new proposed complexes indicate the increase in gap as compared to pure complexes. Mulliken charge analysis of these complexes has been studied which shows the significant charge transfer from the N atoms to the secondary cage of these complexes. The study propose the formation of the new dimer complexes which are stable and are able to encapsulate atoms which are otherwise reactive in free space.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Comparison of unfolding methods using RooFitUnfold

In this study we describe RooFitUnfold, an extension of the RooFit statistical software package to treat unfolding problems, and which includes most of the unfolding methods that commonly used in particle physics. The package provides a common interface to these algorithms as well as common uniform methods to evaluate their performance in terms of bias, variance and coverage. In this paper we exploit this common interface of RooFitUnfold to compare the performance of unfolding with the Richardson–Lucy, Iterative Dynamically Stabilized, Tikhonov, Gaussian Process, bin-by-bin and inversion methods on several example problems.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Theoretical Investigation of the Adsorbate and Potential–Induced Stability of Cu Facets During Electrochemical CO 2 and CO Reduction

The activity and product selectivity of electrocatalysts for reactions like the carbon dioxide reduction reaction (CO 2 RR) are intimately dependent on the catalyst's structure and composition. While engineering catalytic surfaces can improve performance, discovering the key sets of rational design principles remains challenging due to limitations in modeling catalyst stability under operating conditions. Herein, we perform first-principles density functional calculations adopting implicit solvation methods with potential control to study the influence of adsorbates and applied potential on the stability of different facets of model Cu electrocatalysts. Using coverage dependencies extracted from microkinetic models, we describe an approach for calculating potential and adsorbate-dependent contributions to surface energies under reaction conditions, where Wulff constructions are used to understand the morphological evolution of Cu electrocatalysts under CO 2 RR conditions. Here we identify that CO*, a key reaction intermediate, exhibits higher kinetically and thermodynamically accessible coverages on (100) relative to (111) facets, which can translate into an increased relative stabilization of the (100) facet during CO 2 RR. Our results support the known tendency for increased (111) faceting of Cu nanoparticles under more reducing conditions and that the relative increase in (100) faceting observed under CO 2 RR conditions is likely attributed to differences in CO* coverage between these facets.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2016

Controllable preparation of flower-like brookite TiO{sub 2} nanostructures via one-step hydrothermal method

Highlights: • Flower-like brookite TiO{sub 2} structures were prepared by hydrothermal method. • PVP not only acted as a dispersant but also stabilized the layered structure. • The resulted brookite TiO{sub 2} showed high photocatalytic activity under UV irradiation. - Abstract: Flower-like brookite TiO{sub 2} nanostructures were controllable prepared by a one-step hydrothermal method by changing experimental conditions, such as hydrothermal temperature, reaction time and the amount of polyvinylpyrrolidone. The photocatalytic activities of the samples were investigated by degradation of methylene blue (MB) in aqueous solution under UV light irradiation. It was found that the formation of brookite TiO{sub 2} nanostructures with various morphologies could be well controlled by the adjustment of hydrothermal temperature, reaction time and the amount of surfactant, and the morphology of the products changed from spindle-like structures to flower-like structures with the increase of hydrothermal temperature, reaction time and the amount of surfactant. The photocatalytic tests indicate that the flower-like brookite TiO{sub 2} nanostructures shows high photocatalytic activity in degradation of methylene blue (MB) under UV light irradiation. The formation mechanism of flower-like brookite TiO{sub 2} nanostructures was also discussed in detail based on the above investigations.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Stability of ternesite and the production at scale of ternesite-based clinkers

A method to synthesize high-purity ternesite is presented and the importance of reaction volume is highlighted; a brief description of the product morphology is also presented. Thermodynamic data for ternesite are derived and the limits of ternesite stability are then explored. An upper temperature stability limit of ≈ 1290 °C at 1 atm is determined; however, this temperature is dependent on the fugacity of the volatile components in the atmosphere. Thermodynamic predictions confirm that belite and ternesite rich calcium sulfoaluminate clinkers can be readily produced in a single stage process at temperatures above 1200 °C provided the atmosphere and temperature are controlled. To demonstrate this control at larger scales, a conventional 7.4-meter rotary kiln has been used to produce ≈ 20 kg of ternesite-containing clinkers. This demonstrates the usefulness of thermodynamic modelling as it has enabled ternesite-based clinkers to be readily produced at scale in a single-stage process using existing equipment without major modifications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A stable corridor for toroidal plasma compression

In this study, a toroidal plasma compressed by a collapsing flux conserver is analyzed to reveal stable scenarios of operation to high compression ratios. The resistive and ideal MHD stability is calculated in full toroidal geometry, using the asymptotic matching method in realistic conditions, and comparing with nonlinear simulations. The near edge current profile, controlled by toroidal field ramping during compression, is shown to be critical to stability due to coupling between poloidal components of the least stable mode. The extension of a length of shaft on axis is also found to be critical at high compression, as the resulting good curvature region in magnetic field stabilizes pressure driven modes that would otherwise be unstable. This work extends from previous studies, which initially showed the existence of a stable scenario, to include findings of more extensive stable zones, detailed effects of geometry, and nonlinear simulations of the instabilities. The nonlinear simulations of the compression are consistent with the linear analyses, confirming both the conservation and stability properties.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Multifunctional reactive inks, methods of use and manufacture thereof

In one embodiment, a material includes a plurality of particles, a solvent system and one or more stabilizing agents; the particles are configured to complete a self-propagating and/or self-sustaining reaction upon initiation thereof. In another embodiment, a method includes dispersing a plurality of particles in solution to form a dispersion and adding a stabilizing agent to the dispersion in an amount sufficient to cause the dispersion to exhibit one or more predetermined rheological properties; again, the particles in the dispersion are configured to complete a self-propagating and/or self-sustaining reaction upon initiation thereof. In still another embodiment, a method includes depositing a material on a substrate; the material includes a plurality of particles configured to complete a self-propagating and/or self-sustaining reaction upon initiation thereof, a solvent system and one or more stabilizing agents.

Sullivan, Kyle↗
DOE OSTI2018

Hermite Methods for the Scalar Wave Equation

Arbitrary order dissipative and conservative Hermite methods for the scalar wave equation are presented here. Both methods use $(m+1)^d$ degrees of freedom per node for the displacement in $d$ dimensions; the dissipative and conservative methods achieve orders of accuracy $(2m-1)$ and $2m$, respectively. Stability and error analyses as well as implementation strategies for accelerators are also given.

97 MATHEMATICS AND COMPUTING↗