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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 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Morphology and Dynamics in Hydroxide-Conducting Polysulfones

In alkaline zinc–manganese dioxide batteries, there is a need for selective polymeric separators that have good hydroxide ion conductivity but that prevent the transport of zincate (Zn(OH) 4 ) 2- . Here we investigate the nanoscale structure and hydroxide transport in two cationic polysulfones that are promising for these separators. We present the synthesis and characterization for a tetraethylammonium-functionalized polysulfone (TEA-PSU) and compare it to our previous work on an N-butylimidazolium-functionalized polysulfone (NBI-PSU). We perform atomistic molecular dynamics (MD) simulations of both polymers at experimentally relevant water contents. The MD simulations show that both polymers develop well phase separated nanoscale water domains that percolate through the polymer. Calculation of the total scattering intensity from the MD simulations reveal weak or nonexistent ionomer peaks at low wave vectors. The lack of an ionomer peak is due to a loss of contrast in the scattering. The small water domains in both polymers, with median diameters on the order of 0.5–0.7 nm, lead to hydroxide and water diffusion constants that are 1–2 orders of magnitude smaller than their values in bulk water. This confinement lowers the conductivity but also may explain the strong exclusion of zincate from the PSU membranes seen experimentally.

25 ENERGY STORAGE↗
NASA NTRS1995

A polyimide molecular composite

A polyimide is a hard and sturdy thermoplastic made from the combination of tetracarboxylic dianhydrides and diamines in a polar aprotic solvent. A series of polyimide blends comprising of a tough moldable, wholly aromatic polyimide and a highly crystalline rigid polyimide were prepared. The flexible polyimide was based on LaRC-SI with a 2% offset, and the rigid polyimide as based on para-phenylenediamine and biphenyltetracarboxylic dinnhydride encapped with pthalic anhydride. The polyimide blends were cast as films and cured at 100, 200, and 300 C in air. These films were characterized by finding their glass-transition temperature, melting temperature, coefficient of thermal expansion, tensile modulus, tensile strength, and percent elongation. These characterizations found out which polyimide blend had exceptional mechanical and thermal properties. Experimental results showed the following: (1) A blend with increasing amounts of flexible polyimide produced a better film; (2) A blend with increasing amounts of rigid polyimide produced a brittle film; (3) LaRC-SI (2% offset) tended to phase separate during film casting; (4) Most of the films produced were brittle; and (5) There was an inability to obtain mechanical and thermal properties due to having brittle film. These conclusions demonstrate the difficulty in producing a polyimide blend comprising two physically distinct polyimides. Combining a polysmide with a poly(amic acid) thermosett could be the next phase of research in polyimide synthesis.

Hart, Aprill J.↗
DOE OSTI2022

A two-phase model that unifies and extends the classical models of membrane transport

Two models describe solvent transport through swollen, nonporous membranes. The pore-flow model, based on fluid mechanics, works for porous membranes, whereas the solution-diffusion model invokes molecular diffusion to treat nonporous membranes. Both approaches make valid arguments for swollen polymer membranes, but they disagree in their predictions of intramembrane pressure and concentration profiles. Using a fluid-solid model that treats the solvent and membrane matrix as separate phases, we show both classical models to be valid, to represent complementary approaches to the same phenomenon, and to make identical predictions. The fluid-solid model clarifies recent reverse osmosis measurements; provides a predictive and mechanistic basis for empirical high-pressure limiting flux phenomena, in quantitative agreement with classic measurements; and gives a framework to treat nonporous but mechanically heterogeneous membrane materials.

Science & Technology - Other Topics↗
DOE OSTI2022

Ab initio free energies of liquid metal alloys: Application to the phase diagrams of Li-Na and K-Na

Comparison of free energies between different phases and different compositions underlies the prediction of alloy phase diagrams. To allow direct comparison, consistent reference points for the energies or enthalpies are required, and the entropy must be placed on an absolute scale, yielding absolute free energies. Here we derive absolute free energies of liquids from ab-initio molecular dynamics (AIMD) by combining the directly simulated enthalpies with an entropy derived from simulated densities and pair correlation functions. Additionally, as an example of the power of this method we calculate the phase diagrams of two binary alkali metal alloys, Li-Na and K-Na, revealing a critical point and liquid-liquid phase separation in the former case, and a deep eutectic in the latter. Good agreement with experimental data demonstrates the power of this simple method.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Control of Host-Matrix Morphology Enables Efficient Deep-Blue Organic Light-Emitting Devices

Mixing a sterically bulky, electron-transporting host material into a conventional single host–guest emissive layer is demonstrated to suppress phase separation of the host matrix while increasing the efficiency and operational lifetime of deep-blue phosphorescent organic light-emitting diodes (PHOLEDs) with chromaticity coordinates of (0.14, 0.15). Here, the bulky host enables homogenous mixing of the molecules comprising the emissive layer while suppressing single host aggregation; a significant loss channel of nonradiative recombination. By controlling the amorphous phase of the host-matrix morphology, the mixed-host device achieves a significant reduction in nonradiative exciton decay, resulting in 120 ± 6% increase in external quantum efficiency relative to an analogous, single-host device. In contrast to single host PHOLEDs where electrons are transported by the host and holes by the dopants, both charge carriers are conducted by the mixed host, reducing the probability of exciton annihilation, thereby doubling of the deep-blue PHOLED operational lifetime. These findings demonstrate that the host matrix morphology affects almost every aspect of PHOLED performance.

36 MATERIALS SCIENCE↗
NASA NTRS1978

Cryogenic helium 2 systems for space applications

Two cryogenic systems are described which will provide cooling for experiments to be flown on Spacelab 2 in the early 1980's. The first system cools a scanning infrared telescope by the transfer of cold helium gas from a separate superfluid helium storage dewar. The flexible design permits the helium storage dewar and transfer assembly to be designed independent of the infrared experiment. Where possible, modified commerical apparatus is used. The second cryogenic system utilizes a specially designed superfluid dewar in which a superfluid helium experiment chamber is immersed. Each dewar system employs a porous plug as a phase separator to hold the liquid helium within the dewar and provide cold gas to a vent line. To maintain the low vapor pressure of the superfluid, each system requires nearly continuous prelaunch vacuum pump service, and each will vent to space during the Spacelab 2 flight.

Urban, E.↗
NASA NTRS1978

Urine monitoring system failure analysis and operational verification test report

Failure analysis and testing of a prototype urine monitoring system (UMS) are reported. System performance was characterized by a regression formula developed from volume measurement test data. When the volume measurement test data. When the volume measurement data was imputted to the formula, the standard error of the estimate calculated using the regression formula was found to be within 1.524% of the mean of the mass of the input. System repeatability was found to be somewhat dependent upon the residual volume of the system and the evaporation of fluid from the separator. The evaporation rate was determined to be approximately 1cc/minute. The residual volume in the UMS was determined by measuring the concentration of LiCl in the flush water. Observed results indicated residual levels in the range of 9-10ml, however, results obtained during the flushing efficiency test indicated a residual level of approximately 20ml. It is recommended that the phase separator pumpout time be extended or the design modified to minimize the residual level.

Glanfield, E. J.↗
DOE OSTI2025

Gradient flow based phase-field modeling using separable neural networks

Allen–Cahn equation is a reaction–diffusion equation and is widely used for modeling phase separation. Machine learning methods for solving the Allen–Cahn equation in its strong form suffer from inaccuracies in collocation techniques, errors in computing higher-order spatial derivatives, and the large system size required by the space–time approach. To overcome these challenges, we propose solving the gradient flow of the Ginzburg–Landau free energy functional, which is equivalent to the Allen–Cahn equation, thereby avoiding the second-order spatial derivatives associated with the Allen–Cahn equation. A minimizing movement scheme is employed to solve the gradient flow problem, eliminating the complexities of a space–time approach. We utilize a separable neural network that efficiently represents the phase field through low-rank tensor decomposition. As we use the minimizing movement scheme to numerically solve the gradient flow problem, we thus, refer to the proposed method as the Separable Deep Minimizing Movement (SDMM) method. The evaluation of the functional in the minimizing movement scheme using the Gauss quadrature technique bypasses the inaccuracies associated with collocation techniques traditionally used to solve partial differential equations. A hyperbolic tangent transformation is introduced on the phase field prior to the evaluation of the functional to ensure that it remains strictly bounded within the values of the two phases. For this transformation, theoretical guarantee for energy stability of the minimizing movement scheme is established. Our results suggest that this transformation helps to improve the accuracy and efficiency significantly. The proposed method resolves the challenges faced by state-of-the-art machine learning techniques, outperforming them in both accuracy and efficiency. It is also the first machine learning method to achieve an order of magnitude speed improvement over the finite element method. In addition to its formulation and computational implementation, several case studies illustrate the applicability of the proposed method.

42 ENGINEERING↗
DOE OSTI2024

Phase Transitions in Organic and Organic/Inorganic Aerosol Particles

The phase state of aerosol particles can impact numerous atmospheric processes, including new particle growth, heterogeneous chemistry, cloud condensation nucleus formation, and ice nucleation. In this article, the phase transitions of inorganic, organic, and organic/inorganic aerosol particles are discussed, with particular focus on liquid-liquid phase separation (LLPS). The physical chemistry that determines whether LLPS occurs, at what relative humidity it occurs, and the resultant particle morphology is explained using both theoretical and experimental methods. The known impacts of LLPS on aerosol processes in the atmosphere are discussed. Finally, potential evidence for LLPS from field and chamber studies is presented. By understanding the physical chemistry of the phase transitions of aerosol particles, we will acquire a better understanding of aerosol processes, which in turn impact human health and climate.

Chemistry↗
DOE OSTI2019

Influence of metal nanocomposite morphology on Helium implantation response

This work reports on Helium (He) accumulation in novel metal nanocomposites fabricated by phase separation in three-dimensions. These nanocomposites are dense with semi-coherent interfaces that ultimately influence He implantation response. The effect of film morphology on three aspects of He response is investigated: size and distribution of He precipitates, He retention, and He-induced changes in mechanical properties. Here, transmission electron microscopy analysis showed that He bubbles agglomerated along the vertical phase boundaries in morphologies with lateral and random domains of Cu and Mo. Nuclear Reaction Analysis (NRA) and nanoindentation results show He retention and hardness is morphology dependent.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Shape Effect in Layering of Solid Solutions in Small Volume: Bismuth–Antimony Alloy

The regularities of the effect of the shape of interphase boundaries in small volume systems on the separation of solutions with an upper critical solution temperature (UCST) are described by the example of Bi–Sb alloy particles with a core–shell configuration. The change in the shape of interphase boundaries is simulated in general by introducing a parameter corresponding to the degree of deviation of the shape of the boundaries from the spherical one. An analysis of the extrema of the Gibbs function revealed regularities in the effect of the shape of the core and shell phases on phase equilibria, the thermodynamic stability of heterogeneous states, and the phase separation diagram. The deviation of the shape of the interphase boundaries from the spherical shape changes the UCST and the mutual solubility of the components. The deformation of the shell of a core–shell particle increases the thermodynamic stability of the heterogeneous state, which contributes to the separation of the solution. The deformation of the core lowers the thermodynamic stability of the heterogeneous state and expands the range of metastable states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Intradomain phase transitions in flexible block copolymers with self-aligning segments

We study a model of flexible block copolymers (BCPs) in which there is an enlthalpic preference for orientational order, or local alignment, among like-block segments. We describe a generalization of the self-consistent field theory of flexible BCPs to include inter-segment orientational interactions via a Landau-de Gennes free energy associated with a polar or nematic order parameter for segments of one component of a diblock copolymer. We study the equilibrium states of this model numerically, using a pseudo-spectral approach to solve for chain conformation statistics in the presence of a self-consistent torque generated by inter-segment alignment forces. Applying this theory to the structure of lamellar domains composed of symmetric diblocks possessing a single block of “self-aligning” polar segments, we show the emergence of spatially complex segment order parameters (segment director fields) within a given lamellar domain. Because BCP phase separation gives rise to spatially inhomogeneous orientation order of segments even in the absence of explicit intra-segment aligning forces, the director fields of BCPs, as well as thermodynamics of lamellar domain formation, exhibit a highly non-linear dependence on both the inter-block segregation ( χ N ) and the enthalpy of alignment (ε). Specifically, we predict the stability of new phases of lamellar order in which distinct regions of alignment coexist within the single mesodomain and spontaneously break the symmetries of the lamella (or smectic) pattern of composition in the melt via in-plane tilt of the director in the centers of the like-composition domains. We further show that, in analogy to Freedericksz transition confined nematics, the elastic costs to reorient segments within the domain, as described by the Frank elasticity of the director, increase the threshold value ε needed to induce this intra-domain phase transition .

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

Detecting depinning and nonequilibrium transitions with unsupervised machine learning

Using numerical simulations of a model disk system, we demonstrate that a machine learning generated order-parameter-like measure can detect depinning transitions and different dynamic flow phases in systems driven far from equilibrium. Furthermore, we specifically consider monodisperse passive disks with short range interactions undergoing a depinning phase transition when driven over quenched disorder. The machine learning derived order-parameter-like measure identifies the depinning transition as well as different dynamical regimes, such as the transition from a flowing liquid to a phase separated liquid-solid state that is not readily distinguished with traditional measures such as velocity-force curves or Voronoi tessellation. The order-parameter-like measure also shows markedly distinct behavior in the limit of high density where jamming effects occur. Our results should be general to the broad class of particle-based systems that exhibit depinning transitions and nonequilibrium phase transitions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2019

Microgravity Liquid-Gas Two-Phase Flow: Review of Pressure Drop and Heat Transfer Correlations and Guidelines for Equipment Operability

In this report we have catalogued the flow regimes observed in microgravity, summarized correlations for the pressure drop and rate of heat transfer that are commonly used, and discuss the validation of a few correlations from available experimental results. Two-phase flow through some specific components such as bends, tees, filters and pumps are discussed from a physical perspective to guide the designer on how reduced gravity might affect their performance. Phase separation in zero gravity is addressed through the behavior and basic design concepts for devices based on passive centrifugal action, capillary forces, gas extraction through a membrane installed in a channel wall and the use of a syringe with a perforated piston to remove bubbles from small liquid volumes. We address the common instabilities that develop in flow loops owing exclusively to the two-phase nature of the flow, e.g., Ledinegg instability and concentration waves. Finally we briefly review flow metering and gauging; two-phase flow through porous media, where pressure drop and flow regime map correlations in zero-g are a current research topic; and basic operation principles of heat pipes and capillary pumped loops.

liquid-gas↗
DOE OSTI2018

Mass transfer apparatus and method for separation of gases

A process and apparatus for separating components of a source gas is provided in which more soluble components of the source gas are dissolved in an aqueous solvent at high pressure. The system can utilize hydrostatic pressure to increase solubility of the components of the source gas. The apparatus includes gas recycle throughout multiple mass transfer stages to improve mass transfer of the targeted components from the liquid to gas phase. Separated components can be recovered for use in a value added application or can be processed for long-term storage, for instance in an underwater reservoir.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Achieving 19% efficiency in non-fused ring electron acceptor solar cells via solubility control of donor and acceptor crystallization

Non-fused ring electron acceptors (NFREAs) potentially have lower synthetic costs than their fused counterparts. However, the low backbone planarity and the presence of bulky substituents adversely affect the crystallinity of NFREAs, impeding charge transport and the formation of bicontinuous morphology in organic solar cells. Here we show that a binary solvent system can individually control the crystallization and phase separation of the donor polymer (for example, D18) and the NFREA (for example, 2BTh-2F-C 2 ). We select solvents such as chloroform and o -xylene that evaporate at different temperatures and rates and have different solubility for D18. Upon evaporation of chloroform, D18 starts to assemble into fibrils. Then, the evaporation of o-xylene induces the rapid formation of a fibril network that phase segregates 2BTh-2F-C 2 into pure domains and leads to a bicontinuous morphology. In conclusion, the well-defined interpenetrating network morphology affords an efficiency of 19.02% on small-area cells and 17.28% on 1 cm 2 devices.

14 SOLAR ENERGY↗
DOE OSTI2019

Simultaneously tuning dense skin and porous substrate of asymmetric hollow fiber membranes for efficient purification of aggressive natural gas

Highly permeable, selective, and stable asymmetric membranes are required to replace the traditional separation approaches for natural gas purification with higher energy efficiency and smaller footprints. In this work, we report on the design and engineering of defect-free asymmetric hollow fiber membranes with a thin dense skin and highly porous substrate to effectively deal with aggressive natural gas. A crosslinkable polymer with rigid molecular structure and high molecular weight was synthesized for developing spinning dope with desirable solution properties. Phase separation behavior of the polymer was carefully controlled by systematic formulation of the dope composition and optimizing spinning conditions, thereby realizing simultaneously tuning dense skins and porous substrates of the spun asymmetric hollow fiber membranes. The crosslinked hollow fiber membrane, with well-preserved delicate asymmetric nanostructures, exhibited unprecedentedly high and stable separation performance for long-term processing extremely aggressive CO 2 /CH 4 mixtures (with pressure up to 820 psi containing C6(+) hydrocarbons), thereby showing great potential for practical application of natural gas purification. This research provides a new platform to create hollow fiber membranes with both high permeance and plasticization resistance in natural gas service.

36 MATERIALS SCIENCE↗
DOE OSTI2018

A New Approach to Processing Rutile from Ilmenite Ore Utilizing the Instability of Pseudobrookite

Rutile (TiO{sub 2}) is a vital industrial material used in pigments and in many other valuable chemicals. A new production process to synthesize rutile from natural ilmenite ore and therefore overcome the environmental problems associated with conventional rutile extraction processes was developed. Because the simple phase separation of ilmenite (FeTiO{sub 3}) into Fe{sub 2}O{sub 3} and TiO{sub 2} occurs due to air oxidation, extracting TiO{sub 2} by removing Fe{sub 2}O{sub 3} may be possible if pseudobrookite (Fe{sub 2}TiO{sub 5}), known as a stable compound in the Fe{sub 2}O{sub 3}-TiO{sub 2} system at higher temperatures, is of unstable phase in the lower-temperature range. In order to clarify the potential of this new approach, the phase stability of pseudobrookite in the lower-temperature range is discussed. The free energy of formation of pseudobrookite from the respective pure oxides was measured at temperatures ranging from 1073 K to 1473 K by the chemical equilibrium technique using Al{sub 2}O{sub 3} as the reference oxide. The observed free energy is given as a function of temperature: ∆G{sup 0} = 7715 − 7.7T (J/mol). The results indicate that pseudobrookite has an unstable phase below 929 K. This has important industrial implications as a new approach to producing synthetic rutile from ilmenite ore by oxidation at low temperatures and acid leaching.

36 MATERIALS SCIENCE↗