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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Kinetic and Mechanistic Study of Vapor-Phase Free Radical Polymerization onto Liquid Surfaces

The primary objective of this proposal was to study vapor deposition of polymers onto liquid surfaces. Deposition onto liquid surfaces is a relatively new area of research because the past few decades have focused on deposition onto solid materials. We used initiated chemical vapor deposition to deposit polymers onto the liquid surfaces. The process is a one-step, solventless, free-radical polymerization process in which monomer and initiator molecules are flowed into a vacuum chamber. We found that the surface tension interaction between the polymer and the liquid determines whether a film or nanoparticles are formed. We also found that we could form gels by using soluble monomers. We found that we could tune the size of the nanoparticles by varying the viscosity of the liquid and the process parameters including pressure and time. These insights allow scalable synthesis of polymer materials for a variety of separation and catalysis applications.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Mesoscopic Phase Transition Kinetics in Secondary Particles of Electrode-Active Materials in Lithium-Ion Batteries

Many compounds used as battery storage electrodes undergo large composition changes during use that are accompanied by a first-order phase transition. Most studies of these phase transitions have focused on the unit cell to single-crystallite scale, whereas real battery electrodes are typically composed of mesoscopic assemblies of nanocrystallites, for which phase transformation mechanisms are poorly understood. Here in this work, a systematic study is conducted of the potentiostatic (constant driving force) kinetics of phase transition in secondary particles of representative intercalation compounds: LiFePO 4 , LiMn 1–x Fe x PO 4 , and Li 4 Ti 5 O 7 . Storage kinetics are studied as a function of overpotential, material composition, primary particle size, and temperature. We find that in regimes where phase transformation occurs, the results can be self-consistently explained as nucleation and growth kinetics within the framework of the Johnson–Mehl–Avrami–Kolmogorov model. This implies that despite the common secondary particle topology, the electrochemically driven phase transformations occur by nucleation and growth with little apparent resistance to phase propagation across the grain boundaries. Growth appears to be one-dimensional in nature, consistent with a hybrid growth model in which rapid surface propagation is followed by slower growth into particles.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Gemcitabine Plus Radiation Therapy for High-Grade Glioma: Long-Term Results of a Phase 1 Dose-Escalation Study

Purpose: To evaluate the tolerability and efficacy of gemcitabine plus radiation therapy (RT) in this phase 1 study of patients with newly diagnosed malignant glioma (HGG). Patients and Methods: Between 2004 and 2012, 29 adults with HGG were enrolled. After any extent of resection, RT (60 Gy over 6 weeks) was given concurrent with escalating doses of weekly gemcitabine. Using a time-to-event continual reassessment method, 5 dose levels were evaluated starting at 500 mg/m{sup 2} during the last 2 weeks of RT and advanced stepwise into earlier weeks. The primary objective was to determine the recommended phase 2 dose of gemcitabine plus RT. Secondary objectives included progression-free survival, overall survival (OS), and long-term toxicity. Results: Median follow-up was 38.1 months (range, 8.9-117.5 months); 24 patients were evaluable for toxicity. After 2005 when standard practice changed, patients with World Health Organization grade 4 tumors were no longer enrolled. Median progression-free survival for 22 patients with grade 3 tumors was 26.0 months (95% confidence interval [CI] 15.6-inestimable), and OS was 48.5 months (95% CI 26.8-inestimable). In 4 IDH mutated, 1p/19q codeleted patients, no failures occurred, with all but 1 alive at time of last follow-up. Seven with IDH mutated, non-codeleted tumors with ATRX loss had intermediate OS of 73.5 months (95% CI 32.8-inestimable). Six nonmutated, non-codeleted patients had a median OS of 26.5 months (95% CI 25.4-inestimable). The recommended phase 2 dose of gemcitabine plus RT was 750 mg/m{sup 2}/wk given the last 4 weeks of RT. Dose reductions were most commonly due to grade 3 neutropenia; no grade 4 or 5 toxicities were seen. Conclusions: Gemcitabine concurrent with RT is well-tolerated and yields promising outcomes, including in patients with adverse molecular features. It is a candidate for further study, particularly for poor-prognosis patient subgroups with HGG.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2013

A detailed study of the magnetic phase transition in CuCrO 2

The phase transition in CuCrO 2 to an ordered magnetic state is studied with bulk measurements and elastic and inelastic neutron scattering techniques. The reported onset of spontaneous electric polarization at T = 23.5 K coincides with the appearance, on cooling, of elastic magnetic scattering. At higher temperatures long range magnetic correlations gradually develop but they are dynamic. In conclusion, the ground state is characterized by three-dimensional long range magnetic ordering but along the c direction the correlation length remains limited to ~200 Å.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Assessing Methodologies for Detecting Water Intrusion in Wall Systems: Phase 2

Studies by the University of Florida, the Environmental Protection Agency (EPA) and the U.S. Department of Housing (HUD) have revealed that there is a substantial fraction of commercial and residential buildings that have been exposed to moisture resulting in damage or durability problems. Water intrusion into building envelope components leads to a variety of undesirable conditions such as mold, wood rot, corrosion, and aesthetic damage. Tests methods that are presently used to evaluate the amount of water intrusion into a building envelope component are usually qualitative in nature. For example, ASTM E 331, Standard Test Method for Water Penetration of Exterior Windows, Curtain Walls, and Doors by Uniform Static Air Pressure Difference requires that you “observe and record points of water leakage, if any.” This test was originally developed to assess the performance of fenestration products but is commonly adapted to evaluate other enclosure assemblies. However, when it is typically used for walls, this procedure is limited to recognizing if the moisture is visually observable from the backside side of the sheathing. It does not address moisture that is absorbed in the layers of the building envelope component, which could impact the durability of the assembly. Clearly a quantitative means of determining water penetration would improve the quality of this type of test and assist with better understanding the resultant impact on enclosure assemblies. In 2018-20, Oak Ridge National Laboratory, in conjunction with the Air Barrier Association of America, initiated a research project to address this issue. The purpose of that study was to evaluate nine different methods of detecting moisture intrusion through a wall assembly. air and water barrier. The wall assemblies included metal frame construction faced with gypsum sheathing and both self-adhered and fluid applied air and water barriers (AWB) were evaluated for this exercise. This project did not test the efficacy of the different AWBs, rather, fasteners were purposely installed in various ways to foster water penetration and activate the different methods of detection. Each detection method was evaluated for five features that included simplicity of use, cost of implementation, whether the method was quantitative or subjective, accuracy, and applicability. A scale of green/yellow/red was used to assess each feature where green was acceptable, yellow was borderline, and red was not to be pursued at this time. This report covers additional research that has been undertaken to extend the activities initiated in this earlier project with refinements for specific detection methods and considerations for expansion related to field versus laboratory testing standards.

42 ENGINEERING↗
DOE OSTI2016

Well-to-Wheels Greenhouse Gas Emission Analysis of High-Octane Fuels with Ethanol Blending: Phase II Analysis with Refinery Investment Options

Higher-octane gasoline can enable increases in an internal combustion engine’s energy efficiency and a vehicle’s fuel economy by allowing an increase in the engine compression ratio and/or by enabling downspeeding and downsizing. Producing high-octane fuel (HOF) with the current level of ethanol blending (E10) could increase the energy and greenhouse gas (GHG) emissions intensity of the fuel product from refinery operations. Alternatively, increasing the ethanol blending level in final gasoline products could be a promising solution to HOF production because of the high octane rating and potentially low blended Reid vapor pressure (RVP) of ethanol at 25% and higher of the ethanol blending level by volume. In our previous HOF well-to-wheels (WTW) report (the so-called phase I report of the HOF WTW analysis), we conducted WTW analysis of HOF with different ethanol blending levels (i.e., E10, E25, and E40) and a range of vehicle efficiency gains with detailed petroleum refinery linear programming (LP) modeling by Jacobs Consultancy and showed that the overall WTW GHG emission changes associated with HOFVs were dominated by the positive impact associated with vehicle efficiency gains and ethanol blending levels, while the refining operations to produce gasoline blendstock for oxygenate blending (BOB) for various HOF blend levels had a much smaller impact on WTW GHG emissions (Han et al. 2015). The scope of the previous phase I study, however, was limited to evaluating PADDs 2 and 3 operation changes with various HOF market share scenarios and ethanol blending levels. Also, the study used three typical configuration models of refineries (cracking, light coking, and heavy coking) in each PADD, which may not be representative of the aggregate response of all refineries in each PADD to various ethanol blending levels and HOF market scenarios. Lastly, the phase I study assumed no new refinery expansion in the existing refineries, which limited E10 HOF production to the volume achievable by the cracking refinery configuration. To be able to satisfy large market demands of E10 HOF, that study arbitrarily relaxed the RVP requirements by replacing reformulated gasoline (RFG) RVP requirement of 7 psi in summer with conventional gasoline (CG) RVP requirement of 9 psi in summer. To examine the response by all refineries in major refinery regions, this phase II of the HOF WTW analysis employed regionally aggregated refinery models for the following six regions: PADDs 1, 2, 3, 4, and 5 excluding California (CA) and CA separately. Using aggregate refinery models, this phase II study examined the impacts of ethanol blending and HOF market shares on the refinery operations in these six regions. Also, this study included refinery expansion to produce a pre-determined HOF volume with 10% ethanol blending. In particular, this study examined several refinery expansion options using refinery configuration models to investigate a practical refinery response to the increase in E10 HOF market demand.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Ferromagnetic-to-Paramagnetic Phase Transition of MnAs Studied by Calorimetry and Magnetic Measurements

Manganese monoarsenide samples have been prepared by the sealed-ampule technique and characterized by X-ray diffraction, differential thermal analysis, and scanning electron microscopy. The hexagonal- to-orthorhombic phase transition of MnAs has been studied using differential scanning calorimetry (DSC) and magnetic measurements. The enthalpy and temperature range of the transition have been determined to be ΔH =–5.6 J/g and 312.5–319 K, respectively. The enthalpy and temperature range of the transition are influenced by the quality of the samples. The samples containing inclusions of the metastable, orthorhombic phase have a lower enthalpy and broader temperature range of the magnetostructural transformation of manganese monoarsenide. It has been demonstrated that DSC is an effective tool for assessing the quality of MnAs samples. Temperature dependences of specific magnetization and magnetic permeability for MnAs lend support to the DSC results. From these data, the Curie temperature of MnAs has been determined to be 40°C, in good agreement with previously reported data.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Study of the crystallographic phase change on copper (I) selenide thin films prepared through chemical bath deposition by varying the pH of the solution

Copper (I) selenide thin films with orthorhombic and cubic structure were deposited on glass substrates by using the chemical bath deposition technique. The effects of the solution pH on the films growth and subsequently the structural, optical and electrical properties of the films were studied. Films with orthorhombic structure were obtained from baths wherein both metal complex and hydroxide coexist; while films with cubic structure were obtained from baths where the metal hydroxide there is no present. The structural modifications are accompanied by changes in bandgap energy, morphology and electrical resistivity of the films. - Graphical abstract: “Study of the crystallographic phase change on copper (I) selenide thin films prepared through chemical bath deposition by varying the pH of the solution” by M. G. Sandoval-Paz, C. A. Rodríguez, P. F. Porcile-Saavedra, C. Trejo-Cruz. Display Omitted - Highlights: • Copper (I) selenide thin films were obtained by chemical bath deposition. • Orthorhombic to cubic phase change was induced by varying the reaction solution pH. • Orthorhombic phase is obtained mainly from a hydroxides cluster mechanism. • Cubic phase is obtained mainly from an ion by ion mechanism. • Structural, optical and electrical properties are presented as a function of pH.

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

Phase transition in bilayer MoS 2 under tensile loading: a molecular dynamics study

Abstract Molybdenum disulfide (MoS 2 ), especially single-layer MoS 2 , has been experimentally and computationally discovered to exist in several different polymorphs exhibiting various electronic and mechanical properties. The morphology of MoS 2 can be tuned through strain engineering. Molecular dynamics simulations are conducted to systematically study the phase transition of single-layer MoS 2 and bilayer MoS 2 under the uniaxial tensile condition at room temperature. The roles of edge and S-line vacancy are investigated. Phase transitions are always triggered near the edge and vacancy sites. The initiation of the metastable T″ phase can release the tensile stress in the lattice, followed by I4/mmm phase initiation, regardless of the edge conditions. The growth of the I4/mmm phase can cause the local buckling of the MoS 2 plane. With a tilted S-line vacancy, I4/mmm phase is first initiated to reduce the local shear stress accumulated near the vacancy line. Overall, the phase transition mechanism of single layer and bilayer MoS 2 under the uniaxial tensile loading is provided, which guides the future strain engineering of MoS 2 in nanoelectronics applications.

Materials Science↗
DOE OSTI2018

A Numerical Study of Two-Phase Flow and Interfacial Mass Transfer in a Wetted Wall Column for Counter-Current Gas Absorption

We present a numerical study to investigate the effects of surface waves of falling films on the mass transfer from flowing gas phase into the liquid film. The model employs the volume of fluid method to explicitly track the gas-liquid phase interface and a one-fluid formulation to model the multiphase flow coupled with mass transfer between the two phases. The surface waves are generated by the time-varying injection rate of the falling film. The effects of surface wave frequencies and amplitudes on the overall mass transfer also are investigated for a counter-current gas-liquid flow of oxygen and water. Because of the solubility difference in the two phases, the model can capture the concentration discontinuity across the liquid-gas interface. Good agreement is obtained between the numerical results and experimental data reported in the literature. By systematically varying the frequencies and amplitudes of flow rate for the falling film, the surface waves generated on the film surface enhance mass transfer in general. Here, the model prediction shows a proportional increase in mass transfer for small frequencies of surface waves, but saturation at higher frequencies.

42 ENGINEERING↗
DOE OSTI2022

Possible continuous transition from fractional quantum Hall to stripe phase at ν e = 7 / 3

We study the phase diagram of the ν e = 7/3 state in the N=1 Landau level in the presence of band mass anisotropy. Using the density matrix renormalization group on an infinite cylinder geometry, we find a continuous transition from the topologically ordered Laughlin fractional quantum Hall state to a stripe phase with a period of approximately five and a half magnetic lengths. The transition is driven by the condensation of the magnetoroton mode which becomes gapless at the critical point. We interpret the transition within the composite-boson theory as the onset of stripe order in a superfluid background, resulting from the roton mode going soft.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Small- and Wide-Angle X-ray Scattering Studies of Liquid–Liquid Phase Separation in Silicate Melts

Incongruent liquid-liquid phase separation is a common phenomenon in molten oxides, but there are few structural studies due to the high temperatures involved ca. >1600oC. In this work, we present a high-energy x-ray combined small/wide angle scattering (SAXS/WAXS) method that can directly probe non-equilibrium phase diagrams. The Porod exponent in the SAXS signal is extracted, which measures the roughness of the interface formed between different phases. Problematic volatilization of silica in Al 2 O 3 -, CaO-, and MgO-bearing silica-rich liquids were minimized using levitation, laser heating and rapid time-resolved measurements (lasting tens of seconds), to probe the kinetics of the phase separation process. The WAXS measurement simultaneously probes the local atomic structure of the liquid state and shows that the primary structural changes are associated with the SiO 2 network. Cation coordination numbers extracted from pair distribution functions support the model that the origin of phase separation in binary silicate systems is due to Coulombic repulsions between poorly screened cations. For CaO-SiO 2 , the liquid-liquid phase separation is found to correlate with a pause in the temperature dependent atomic disorder associated with SiO4 tetrahedra.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Comparative studies of cross-phase dynamics in turbulent momentum flux and particle flux at the tokamak edge

Turbulent transport events, including turbulent transport flux of momentum (i.e., turbulent momentum flux or Reynolds stress) and turbulent transport flux of particle (i.e., turbulent particle flux), have important effects on the confinement performance of magnetic confinement fusion devices. Poloidal Reynolds stress is the ensemble average of the product of radial velocity fluctuations and poloidal velocity fluctuations, i.e., $\langle {\widetilde{v}}_{r}{\widetilde{v}}_{\theta }\rangle$. Turbulent particle flux is the ensemble average of the product of radial velocity fluctuations and density fluctuations, i.e., $\langle \widetilde{n}{\widetilde{v}}_{r}\rangle$. Changes in either amplitude of fluctuations or cross phase between fluctuations can cause changes in turbulent transport. In this paper, cross-phase dynamics in the Reynolds stress and turbulent particle flux at the tokamak edge are studied in detail. Reynolds stress and turbulent particle flux are, respectively, written as the product of fluctuation amplitudes and an average cross-phase factor. The mathematical expressions of the average cross-phase factors are derived. The average cross-phase factors and the power spectra of cross phase are obtained using experimental measurement data. It is found that the cross-phase dynamics in Reynolds stress and particle flux are very different. Reynolds stress is found to be more sensitive to cross phase than particle flux is. In the strong $E\times B$ shear layer, spatial slips of cross phase lead to the obvious radial gradient of Reynolds stress. In the no/weak $E\times B$ shear region, the cross phase in Reynolds stress tends to lock. Here, phase locking refers to that the power spectra of phase tend to distribute around a fixed phase which does not change with radial position, while phase slip means that the power spectra of cross phase tend to distribute around a phase that varies with radial position. Phase slip or locking mainly describes the central phase weighted by the power spectra, while the phase scattering mainly describes the dispersion of the power spectrum distribution of the phase. The increased scattering of cross phase, which indicates the power spectra distribution of the phase is more dispersed, contributes to the decreased Reynolds stress for higher collisionality. The cross phase in particle flux tends to lock in both strong and no/weak shear regions. The degree of scattering of cross phase in the particle flux does not change obviously as collisionality increases. For higher collisionality, it is the increased density fluctuation amplitude rather than cross-phase dynamics that leads to the increased particle flux. The underlying physical mechanism that causes Reynolds stress and particle flux to exhibit different phase dynamics is discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

A Phase 2 Trial of Radiation Therapy With Concurrent Paclitaxel Chemotherapy After Surgery in Patients With High-Risk Endometrial Cancer: A Korean Gynecologic Oncologic Group Study

Purpose: A phase 2 study was completed by the Korean Gynecologic Oncologic Group to evaluate the efficacy and toxicity of concurrent chemoradiation with weekly paclitaxel in patients with high-risk endometrial cancer. Methods and Materials: Pathologic requirements included endometrial endometrioid adenocarcinoma stages III and IV. Radiation therapy consisted of a total dose of 4500 to 5040 cGy in 5 fractions per week for 6 weeks. Paclitaxel 60 mg/m{sup 2} was administered once weekly for 5 weeks during radiation therapy. Results: Fifty-seven patients were enrolled between January 2006 and March 2008. The median follow-up time was 60.0 months (95% confidence interval [CI], 51.0-58.2). All grade 3/4 toxicities were hematologic and usually self-limited. There was no life-threatening toxicity. The cumulative incidence of intrapelvic recurrence sites was 1.9% (1/52), and the cumulative incidence of extrapelvic recurrence sites was 34.6% (18/52). The estimated 5-year disease-free and overall survival rates were 63.5% (95% CI, 50.4-76.5) and 82.7% (95% CI, 72.4-92.9), respectively. Conclusions: Concurrent chemoradiation with weekly paclitaxel is well tolerated and seems to be effective for high-risk endometrioid endometrial cancers. This approach appears reasonable to be tested for efficacy in a prospective, randomized controlled study.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2018

Orientational Ordering of a Liquid-Crystal Suspension of Carbon Nanotubes in a Magnetic Field

A statistical theory is proposed to describe a suspension of carbon nanotubes in a nematic liquid crystal. The mean-field approach is used, and dispersion attraction, the excluded volume effects, the diamagnetism of liquid crystal molecules, and the strong diamagnetism of nanotubes are taken into account. The influence of the volume fraction of impurity, temperature, and magnetic field on the orientational ordering of a liquid crystal matrix and carbon nanotubes is studied. The concentration and temperature phase transitions in the suspension are investigated for various magnetic fields. The concentration and field shifts of the point of the phase transition between nematic and isotropic or paranematic phases are studied.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Electrical properties of silicon schottky diodes containing metal films of various compositions

Au{sub x}Ti{sub 100{sub -}} {sub x}/n-Si Schottky diodes are fabricated and studied; in addition, the electrical properties of diodes containing metal films with varying composition (x = 0, 14, 30, 38, 60, 80, and 100) are also studied. Using X-ray phase analysis, it is established that the film of Au{sub 38}Ti{sub 62} composition has the amorphous structure, while the remaining films Au{sub x}Ti{sub 100-x} possess the polycrystalline structure. The main parameters of the Schottky diodes are determined in relation to the composition and structure of the metal films. As a result, it is shown that the electrical properties of Au{sub x}Ti{sub 100-x}/n-Si Schottky diodes are related to variations in the composition and structure of metal films.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Femtosecond two-photon photoassociation of hot magnesium atoms: A quantum dynamical study using thermal random phase wavefunctions

Two-photon photoassociation of hot magnesium atoms by femtosecond laser pulses, creating electronically excited magnesium dimer molecules, is studied from first principles, combining ab initio quantum chemistry and molecular quantum dynamics. This theoretical framework allows for rationalizing the generation of molecular rovibrational coherence from thermally hot atoms [L. Rybak, S. Amaran, L. Levin, M. Tomza, R. Moszynski, R. Kosloff, C. P. Koch, and Z. Amitay, Phys. Rev. Lett. 107, 273001 (2011)]. Random phase thermal wavefunctions are employed to model the thermal ensemble of hot colliding atoms. Comparing two different choices of basis functions, random phase wavefunctions built from eigenstates are found to have the fastest convergence for the photoassociation yield. The interaction of the colliding atoms with a femtosecond laser pulse is modeled non-perturbatively to account for strong-field effects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗