Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “SOLUTES”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
NASA NTRS1994

CoSb(sub 3)-IrSb(sub 3)Solid Solutions: Preparations and Characterization

The binary antimonide compounds of the skutterudite family have a good potential for thermoelectric applications as recent results at JPL have shown. However, the room temperature thermal conductivity of these materials is about 10 Wm(sup -1)K(sup -1) with an 80 % contribution from the lattice. To achieve maximum ZT values, the lattice thermal conductivity needs to be lowered. Because the lattice thermal conductivity of solid solutions can substantially decrease due to the addition of point defect phonon scattering (all state-of-the-art thermoelectric materials are solid solutions), a study of the formation of solid solutions between the antimonide skutterudite compounds is of interest. The preparation and characterization of both p-type and n-type CoSb(sub 3)-IrSb(sub 3) solid solutions by several techniques is reviewed in this paper. Experimental results showed that solid solutions were successfully formed in a wide range of compositions. The changes in the thermoelectric properties indicated the influence of a strong point defect scattering, resulting in large decreases in Hall mobility and thermal conductivity. The potential for high ZT values in CoSb(sub 3)-IrSb(sub 3) solid solutions is discussed.

mobility↗
DOE OSTI2015

ON THE ANALATICAL SOLUTIONS AND NUMERICAL VERIFICATIONS OF THE TWO-PHASE WATER FAUCET PROBLEM

The two-phase water faucet problem is one of the benchmark problems originally proposed by Ransom. The test consists of a vertical pipe, which is initially filled with a uniform column of liquid moving with an initial velocity and an annulus of gas sitting still. At the top boundary, liquid is supplied at the same velocity as the initial velocity, and the bottom of the pipe opens to the ambient. Due to the gravity effect, the liquid column accelerates and becomes thinner. With simplifications, such as massless gas phase and no wall and interfacial frictions, an analytical solution could be obtained for the transient liquid velocity and void fraction distribution. The test has been widely used for the purposes of code assessment, benchmark and numerical verifications. This exact solution was used in this work to verify the numerical accuracy of a high-resolution spatial discretization scheme. The high-resolution spatial discretization scheme is based on the commonly used staggered grid mesh, and slope limiter was introduced to achieve high resolutions in space. It was found that, at the steady state, an expected second-order spatial accuracy could not be achieved. A further investigation showed that this exact solution does not actually satisfy the commonly used two-fluid single pressure two-phase flow equations. More importantly, we have also found that a steady-state exact solution could be obtained for the water faucet problem. In this work, we have demonstrated the derivation of the steady-state exact solution for the water faucet problem. The exact solution was then used to verify a first-order and a high-resolution spatial discretization scheme, from which expected order of accuracy was achieved by doing mesh refinement.

42 ENGINEERING↗
DOE OSTI2012

On the possible gain of the application of the SP{sub 3} solution in nodal codes

The simplified P{sub N} method has attracted much attention in reactor physics. The implementation of an increased order expansion has the potential to improve the results. It is investigated if this potential can be released under the specific features of nodal codes with fuel assembly sized calculation cells. One dimensional analytical solutions for the one and two energy-group diffusion, SP{sub 3} and P{sub 3} equations are derived. The results are compared to reference solutions calculated with ONEDANT and HELIOS. Tests are performed on the Brantley/Larsen one-group test case and on a pin cell with real reactor materials. For the evaluation of the differences between the diffusion and the SP{sub 3} solutions in the nodal code configuration, benchmark configurations are investigated. A comparison of the diffusion and the SP{sub 3} results show improvements for the test case using fuel element size nodes, where the reference solution uses the identical cross section basis. Comparing with a multi-group reference solution shows that the diffusion solution sometimes behaves better due to error cancellation. To achieve the full gain of the SP{sub 3} method in nodal calculations, a new standard for light water reactor calculations has to be defined with a refined energy-group structure. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2013

Efficient checkpointing schemes for depletion perturbation solutions on memory-limited architectures

We describe a methodology for decreasing the memory footprint and machine I/O load associated with the need to access a forward solution during an adjoint solve. Specifically, we are interested in the depletion perturbation equations, where terms in the adjoint Bateman and transport equations depend on the forward flux solution. Checkpointing is the procedure of storing snapshots of the forward solution to disk and using these snapshots to recompute the parts of the forward solution that are necessary for the adjoint solve. For large problems, however, the storage cost of just a few copies of an angular flux vector can exceed the available RAM on the host machine. We propose a methodology that does not checkpoint the angular flux vector; instead, we write and store converged source moments, which are typically of a much lower dimension than the angular flux solution. This reduces the memory footprint and I/O load of the problem, but requires that we perform single sweeps to reconstruct flux vectors on demand. We argue that this trade-off is exactly the kind of algorithm that will scale on advanced, memory-limited architectures. We analyze the cost, in terms of FLOPS and memory footprint, of five checkpointing schemes. We also provide computational results that support the analysis and show that the memory-for-work trade off does improve time to solution. (authors)

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

A trimethylamine–carbon dioxide draw solution for osmotic engines

This study evaluates the pressure retarded osmosis performance of TMA–CO 2 for potential use in osmotic heat engines. Power densities up to 18.6 W m −2 were achievable at relatively low pressure (10 bar) using 5 M TMA–CO 2 draw solutions. Compared to NaCl control tests, the TMA–CO 2 exhibited 20% lower water flux due in large part to its larger molecular size and associated higher solution viscosity and lower diffusion coefficient. Compared to the ammonia‐carbon dioxide draw solution, water flux was comparable but reverse solute flux of TMA–CO 2 was nearly one order of magnitude lower. Larger solute size was found to create a performance tradeoff as reduced reverse solute flux improved water flux while higher viscosity and lower diffusion coefficient worsened water flux. © 2018 American Institute of Chemical Engineers AIChE J , 64: 3369–3375, 2018

Xia, Lingling↗
DOE OSTI2021

Bimetallic Copper/Ruthenium/Osmium Complexes: Observation of Conformational Differences Between the Solution Phase and Solid State by Atomic Pair Distribution Function Analysis

Abstract High‐energy X‐ray scattering and pair distribution function analysis (HEXS/PDF) is a powerful method to reveal the structure of materials lacking long‐range order, but is underutilized for molecular complexes in solution. We demonstrate the application of HEXS/PDF with 0.26 Å resolution to uncover the solution structure of five bimetallic Cu I /Ru II /Os II complexes. HEXS/PDF of each complex in acetonitrile solution confirms the pairwise distances in the local coordination sphere of each metal center as well as the metal⋅⋅⋅metal distances separated by over 12 Å. The metal⋅⋅⋅metal distance detected in solution is compared with that from the crystal structure and molecular models to confirm that distortions to the metal bridging ligand are unique to the solid state. This work presents the first example of observing sub‐Ångström conformational differences by direct comparison of solution phase and solid‐state structures and shows the potential for HEXS/PDF in the determination of solution structure of single molecules.

Xie, Zhu‐Lin↗
DOE OSTI2021

Bimetallic Copper/Ruthenium/Osmium Complexes: Observation of Conformational Differences Between the Solution Phase and Solid State by Atomic Pair Distribution Function Analysis

High-energy X-ray scattering and pair distribution function analysis (HEXS/PDF) is a powerful method to reveal the structure of materials lacking long-range order, but is underutilized for molecular complexes in solution. Here we demonstrate the application of HEXS/PDF with 0.26 Å resolution to uncover the solution structure of five bimetallic Cu I /Ru II /Os II complexes. HEXS/PDF of each complex in acetonitrile solution confirms the pairwise distances in the local coordination sphere of each metal center as well as the metal...metal distances separated by over 12 Å. The metal…metal distance detected in solution is compared with that from the crystal structure and molecular models to confirm that distortions to the metal bridging ligand are unique to the solid state. This work presents the first example of observing sub-Ångström conformational differences by direct comparison of solution phase and solid-state structures and shows the potential for HEXS/PDF in the determination of solution structure of single molecules.

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

Lithium purification from aqueous solutions using bioinspired redox-active melanin membranes

The separation of lithium from magnesium ions in salt brines is an important step in producing raw lithium for prospective use in electrochemical storage systems. Liquid–liquid extraction of Mg 2+ ions from Li + ions is challenging because of comparable thermodynamic behavior in aqueous solutions. Removing Mg 2+ ions from brines using consumable ion-exchange membranes is also a challenging prospect due to poor chemical selectivity and compromised sustainability. In this work, we propose the use of redox-active catechols in the form of melanin pigments for selective removal of Mg 2+ ions from aqueous solutions. Synthetic melanin films are oxidatively polymerized on stainless steel meshes from aqueous solutions of dopamine precursors to create electrochemically functionalized polydopamine membranes. The binding selectivity of redox-active catechol-bearing polydopamine melanin for Mg 2+ ions in aqueous solutions was measured as a function of electrochemical cycling. The binding kinetics of Mg 2+ ions to polydopamine pigments was measured. Mg 2+ ions binding selectivity to polydopamine in mixed aqueous solutions containing both Li + and Mg 2+ ions were also measured. Additionally, the equilibrium binding concentrations of Mg 2+ ions to polydopamine were achieved very rapidly (<1 min). Finallym, redox-active polydopamine membranes therefore show promise as functional materials for the separation of Mg 2+ and Li + ions in aqueous solutions.

25 ENERGY STORAGE↗
DOE OSTI2015

An SO(3)×SO(3) invariant solution of D = 11 supergravity

We construct a new SO(3)×SO(3) invariant non-supersymmetric solution of the bosonic field equations of D = 11 supergravity from the corresponding stationary point of maximal gauged N = 8 supergravity by making use of the non-linear uplift formulae for the metric and the 3-form potential. The latter are crucial as this solution appears to be inaccessible to traditional techniques of solving Einstein’s field equations, and is arguably the most complicated closed form solution of this type ever found. The solution is also a promising candidate for a stable non-supersymmetric solution of M-theory uplifted from gauged supergravity. The technique that we present here may be applied more generally to uplift other solutions of gauged supergravity.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

$ \mathcal{N} $ = 2 supersymmetric Janus solutions and flows: From gauged supergravity to M theory

In this study, we investigate a family of SU(3)×U(1)×U(1)-invariant holographic flows and Janus solutions obtained from gauged $ \mathcal{N} $ = 8 supergravity in four dimensions. We give complete details of how to use the uplift formulae to obtain the corresponding solutions in M theory. While the flow solutions appear to be singular from the four-dimensional perspective, we find that the eleven-dimensional solutions are much better behaved and give rise to interesting new classes of compactification geometries that are smooth, up to orbifolds, in the infra-red limit. Our solutions involve new phases in which M2 branes polarize partially or even completely into M5 branes. We derive the eleven-dimensional supersymmetries and show that the eleven-dimensional equations of motion and BPS equations are indeed satisfied as a consequence of their four-dimensional counterparts. Apart from elucidating a whole new class of eleven-dimensional Janus and flow solutions, our work provides extensive and highly non-trivial tests of the recently-derived uplift formulae.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Effect of solution concentration on ethylene propylene diene monomer (EPDM) nonmetallic components used in caustic liquid waste transfer lines

The hose-in-hose transfer lines (HIHTL) used to transfer waste at the United States Department of Energy’s Hanford Site Tank Farm are fabricated from an ethylene propylene diene monomer (EPDM) synthetic rubber. During waste transport, these hoses are exposed to several stressors including caustic solutions at high temperatures and high pressures, as well as β and γ radiation. The aging behavior of HIHTL and dog-bone shaped EPDM specimens were evaluated by exposure to solutions at 77 °C containing 0.00, 6.25, 12.50, and 25.00 % (v/v) sodium hydroxide (NaOH) for 12-months. After the exposure, the material properties of the specimens were measured and compared to the unaged samples. The material properties evaluated included the tensile strength of the EPDM dog-bone samples and the burst pressure of the HIHTL. Both the tensile strength of the EPDM dog-bone samples and the burst pressure of the HIHTL specimens exposed to the 6.25 % NaOH solution exhibited the most significant deterioration and those exposed to 25.00 % NaOH solution had the least deterioration. Finally, examination of the HIHTL and the EPDM dog-bone specimens with scanning electron microscopy showed that the deterioration for the specimens exposed to 6.25 % NaOH solution were the most severe and the samples exposed to 25.00 % NaOH solution had the least deterioration.

42 ENGINEERING↗
DOE OSTI2023

A comparative study of solute trapping in Fe-(33–45 at%) Cu alloys manufactured by laser directed energy deposition

The high cooling rates in laser directed energy deposition (DED-LB) of alloys lead to substantial amounts of solute trapping as solute atoms cannot diffuse away from the solid/liquid interface before it advances. In some concentrated alloys, this results in supersaturated solid phases that form nanoscale hierarchical microstructures when the solute atoms precipitate out during reheating from subsequent laser passes. We choose the Iron-Copper (Fe-Cu) binary alloy as model system as it is chemically homogeneous in the liquid phase and has negligible solid solubility at room temperature. Two alloys with nominal compositions in atomic (at.) %, Fe67Cu33 and Fe55Cu45, were manufactured using DED-LB. Scanning transmission electron microscopy (STEM), energy dispersive spectroscopy (EDS) and wavelength dispersive spectroscopy (WDS) were used to characterize the nanostructures and heterogeneous chemical compositions. A non-equilibrium solute partitioning model was used to compute the supersaturated chemistries of the constituent phases and validated with experimentally measured compositions. The measured phase compositions of the two alloys were very similar, at roughly 12 at.% Cu and 4 at.% Fe in the α(bcc)-Fe and ε(fcc)-Cu phases respectively, despite having different processing parameters and mechanical behavior. This indicates that the total thermal history, that depends on both the processing parameters and laser scan pattern, plays a stronger role on the final microstructure evolution than just the initial quantity of trapped solute. In addition, we find that current non-equilibrium solute partitioning models applied on the continuum scale fall short of predicting accurate quantitative phase compositions in concentrated alloys, although the qualitative trends are captured correctly.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A novel energy balance approach for a verifiable and accurate solution of radiation extinction in purely absorbing particle clouds

Here we consider the problem of radiation transport through purely absorbing particle clouds. The gold-standard solution of particle-resolved Monte Carlo ray-tracing method to this problem is computationally expensive and therefore solving the radiation transport equation (specifically, the Beer-Bouguer law (BB-law)) on a Eulerian mesh is often preferred. While the absorption coefficient in the real problem is infinite, the BB-law approximates it to be a finite number in the form of number density through a set of assumptions. For particle clouds that do not obey these assumptions, the BB-law predicts an incorrect exponential decay. Also, when the number density is computed using the nearest-neighbor approach, the BB-law solution diverges when the Eulerian mesh size becomes closer to or smaller than the particle size. This numerical divergence is due to the homogenization error. Although the filtering strategy for number density minimizes the homogenization error, it still converges to an incorrect exponential decay for particle clouds that break the BB-law constraints and the cost of the filtering is equivalent to that of the gold-standard solution. In this study, we develop a novel, highly accurate, verifiable and cost-effective solution to the radiation transport equation on a Eulerian domain using an energy balance approach where we derive an expression for the absorption coefficient as a function of particle and Eulerian mesh sizes. We apply our new method to Poisson and turbulent particle clouds that violate all the BB-law constraints and show that the solution is converging upon the mesh refinement, and eventually, we recover the same gold-standard solution for a much cheaper computational cost.

42 ENGINEERING↗
DOE OSTI2011

WAXS studies of the structural diversity of hemoglobin in solution.

Specific ligation states of hemoglobin are, when crystallized, capable of taking on multiple quaternary structures. The relationship between these structures, captured in crystal lattices, and hemoglobin structure in solution remains uncertain. Wide-angle X-ray solution scattering (WAXS) is a sensitive probe of protein structure in solution that can distinguish among similar structures and has the potential to contribute to these issues. We used WAXS to assess the relationships among the structures of human and bovine hemoglobins in different liganded forms in solution. WAXS data readily distinguished among the various forms of hemoglobins. WAXS patterns confirm some of the relationships among hemoglobin structures that have been defined through crystallography and NMR and extend others. For instance, methemoglobin A in solution is, as expected, nearly indistinguishable from HbCO A. Interestingly, for bovine hemoglobin, the differences between deoxy-Hb, methemoglobin and HbCO are smaller than the corresponding differences in human hemoglobin. WAXS data were also used to assess the spatial extent of structural fluctuations of various hemoglobins in solution. Dynamics has been implicated in allosteric control of hemoglobin, and increased dynamics has been associated with lowered oxygen affinity. Consistent with that notion, WAXS patterns indicate that deoxy-Hb A exhibits substantially larger structural fluctuations than HbCO A. Comparisons between the observed WAXS patterns and those predicted on the basis of atomic coordinate sets suggest that the structures of Hb in different liganded forms exhibit clear differences from known crystal structure.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

A three dimensional field formulation, and isogeometric solutions to point and line defects using Toupin's theory of gradient elasticity at finite strains

In this study, we present a field formulation for defects that draws from the classical representation of the cores as force dipoles. We write these dipoles as singular distributions. Exploiting the key insight that the variational setting is the only appropriate one for the theory of distributions, we arrive at universally applicable weak forms for defects in nonlinear elasticity. Remarkably, the standard, Galerkin finite element method yields numerical solutions for the elastic fields of defects that, when parameterized suitably, match very well with classical, linearized elasticity solutions. The true potential of our approach, however, lies in its easy extension to generate solutions to elastic fields of defects in the regime of nonlinear elasticity, and even more notably for Toupin's theory of gradient elasticity at finite strains (Toupin Arch. Ration. Mech. Anal., 11 (1962) 385). In computing these solutions we adopt recent numerical work on an isogeometric analytic framework that enabled the first three-dimensional solutions to general boundary value problems of Toupin's theory (Rudraraju et al. Comput. Methods Appl. Mech. Eng., 278 (2014) 705). We first present exhaustive solutions to point defects, edge and screw dislocations, and a study on the energetics of interacting dislocations. Then, to demonstrate the generality and potential of our treatment, we apply it to other complex dislocation configurations, including loops and low-angle grain boundaries.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Self-consistent solution of the Frank–Bilby equation for interfaces containing disconnections

The quantized Frank–Bilby equation can be used to identify interfacial line defect array configurations which relax the misorientation and/or misfit of a coherent crystalline interface. These line defect arrays may be comprised of dislocations and/or disconnections, which are interfacial steps with dislocation character. When an interface contains disconnections, solution of the quantized Frank–Bilby equation is complicated by the fact that the habit plane orientation is not known in advance because it depends on the unknown spacing of the disconnection array. We present a root-finding-based method for addressing this issue, enabling a self-consistent solution for arbitrary defect content. Our method has been implemented in an open-source code which enumerates all possible solutions given a list of candidate line defects. Two cases are presented employing the code: a misoriented FCC twin boundary and an FCC/BCC phase boundary with the Nishiyama-Wasserman orientation relationship. Both cases exhibit more than 10,000 solutions to the Frank–Bilby equation, with several hundred solutions categorized as ‘‘low energy’’ and thus plausible configurations for the actual interface. The resulting set of solutions can be utilized to predict and understand the properties of a given interface.

42 ENGINEERING↗
DOE OSTI2019

Effect of solution chemistry on the iodine release from iodoapatite in aqueous environments

To ensure the safe disposal of nuclear waste, understanding the release process of radionuclides retained in the nuclear waste forms is of vital importance. Iodoapatite Pb 9.85 (VO 4 ) 6 I 1.7 , a potential waste form for iodine-129, was selected as a model system for ceramic waste forms in this study to understand the effect of aqueous species on iodine release. Semi-dynamic leaching tests were conducted on bulk samples in cap-sealed Teflon vessels with 0.1 mol/L NaCl, Na 2 CO 3 , Na 3 PO 4 , and Na 2 SO 4 solutions under 90 °C, fixed sample surface area to solution volume ratio of 5/m, and periodic replacement of leaching solutions. The reacted solutions were then analyzed by Inductively Coupled Plasma-Mass Spectrometry and Inductively Coupled Plasma-Optical Emission Spectrometry; the leached surfaces were characterized by X-ray diffraction, scanning electron microscopy, and infrared spectroscopy. The finding shows that, compared to deionized water, the ion-rich solutions enhanced the iodine release as a result of the increased ionic strength, reduced activity coefficient of dissolved species, and increased solution pH. Surface reactions can lead to the formations of secondary phases by ion-exchange and precipitation. These findings indicate that an ion-rich environment in the geological repository can be detrimental to the disposal safety of the nuclear waste form.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Mechanical behavior and texture development of over-aged and solution treated Al-Cu-Mg alloy during multi-directional forging

The effects of initial heat treatments, i.e. solution treating and over ageing, on deformation behavior of an age hardenable Al-Cu-Mg alloy, including mechanical properties and texture evolution, during multi-directional forging (MDF) are investigated. Hardness measurements, electron back scatter diffraction (EBSD) maps, and differential scanning calorimetry (DSC) are carried out. Mechanical behaviors of the alloy in terms of compressive stress and hardness test after MDF are investigated. In both solution treated and over-aged alloys, the compressive stress during MDF shows an increase up to the second pass, and by further straining the flow stress is decreased. However, shear and deformation bands are formed in both solution treated and over-aged alloys, the density of these instabilities in the solution treated alloy is higher than that in over-aged alloy. In the solution treated alloy, not only large particles induce deformation bands, but also the dynamically formed GPB zones/Cu-Mg co-clusters. Texture analysis shows that the shear component of C {001}<110> (Φ{sub 1} = 90°, Φ = 0°, Φ{sub 2} = 45°) is developed with 18 mrd during MDF of the over-aged alloy. In the solution treated alloy, due to the high density of deformation bands and different microchemistry of the matrix in comparison with that of the over-aged alloy, the Copper type texture component {112}<111> (Φ{sub 1} = 90°, Φ = 35°, Φ{sub 2} = 45°) is developed with 11 mrd.

36 MATERIALS SCIENCE↗