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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
NASA NTRS1992

The crystallization and crystalline properties of LARC-TPI

LARC-TPI, a thermoplastic polyimide, has been studied in order to develop an understanding of its crystalline phase transition. Our experiments suggest that samples synthesized in different laboratories apparently had different degrees of imidization and their thermal behaviors differed accordingly. When the most crystalline of these polyimides was studied in some detail, we found that it melted irreversibly in that once a sample was completely melted it would not recrystallize. A polymer that did not recrystallize displayed a glass transition, which increased in temperature upon subsequent cooling and reheating. Solubility experiments indicated that heating above the crystalline melting temperature led to network formation in the polymer, a conclusion that is consistent with other behavior just mentioned. Differential calorimetric studies revealed that annealing at slow heating rates or under isothermal conditions resulted in dual melting transitions. These studies, supported by X-ray diffraction results, strongly indicate that the annealing process involves a solid-liquid-solid transformation. From an existing phenomenological model for the kinetics of phase transitions, kinetic parameters for these crystallizations have been evaluated. The Avrami exponents n increased with the annealing temperature in the protocol used in this study. Their values were about 2 or lower, thus indicating that crystallization may have followed a mechanism that included heterogeneous nucleation of a low dimensional order in which all the embryonic crystallites formed at the beginning of the process. A positive temperature coefficient for these crystallizations indicated that diffusion may have had a rate controlling influence and affected the values of n.

Theil, Michael H.↗
NASA NTRS1989

Classical trajectory studies of gas phase reaction dynamics and kinetics using ab initio potential energy surfaces

Strategies for constructing global potential energy surfaces from a limited number of accurate ab initio electronic energy calculations are discussed. Generally, these data are concentrated in small regions of configuration space (e.g., in the vicinity of saddle points and energy minima) and difficulties arise in generating a potential function that is globally well-behaved. Efficient computer codes for carrying out classical trajectory calculations on vector and parallel processors are also described. Illustrations are given from recent work on the following chemical systems: Ca + HF yields CaF + H, H + H + H2 yields H2 + H2, N + O2 yields NO + O and O + N2 yields NO + N. The dynamics and kinetics of metathesis, dissociation, recombination, energy transfer and complex formation processes will be discussed.

Jaffe, Richard L.↗
NASA NTRS1991

Grain growth kinetics in liquid-phase-sintered zinc oxide-barium oxide ceramics

Grain growth of ZnO in the presence of a liquid phase of the ZnO-BaO system has been studied for temperatures from 1300 to 1400 C. The specimens were treated in boiling water and the grains were separated by dissolving the matrix phase in an ultrasonic bath. As a consequence 3D grain size measurements were possible. Microstructural examination shows some grain coalescence with a wide range of neck size ratios and corresponding dihedral angles, however, most grains are isolated. Lognormal grain size distributions show similar shapes, indicating that the growth mechanism is invariant over this time and temperature. All regressions between G exp n and time for n = 2 and 3 proved statistically significant. The rate constants calculated with the growth exponent set to n = 3 are on the same order of magnitude as in metallic systems. The apparent activation energy for growth is estimated between 355 and 458 kJ/mol.

Yang, Sung-Chul↗
DOE OSTI2021

Cell dynamics simulations of coupled charge and magnetic phase transformation in correlated oxides

In this work, we present a comprehensive numerical study on the kinetics of phase transition that is characterized by two nonconserved scalar order parameters coupled by a special linear-quadratic interaction. This particular Ginzburg-Landau theory has been proposed to describe the coupled charge and magnetic transition in nickelates and the collinear stripe phase in cuprates. The inhomogeneous state of such systems at low temperatures consists of magnetic domains separated by quasimetallic domain walls where the charge order is reduced. By performing large-scale cell dynamics simulations, we find a two-stage phase-ordering process in which a short period of independent evolution of the two order parameters is followed by a correlated coarsening process. The long-time growth and coarsening of magnetic domains is shown to follow the Allen-Cahn power law. We further show that the nucleation-and-growth dynamics during phase transformation to the ordered states is well described by the Kolmogorov-Johnson-Mehl-Avrami theory in two dimensions. On the other hand, the presence of quasimetallic magnetic domain walls in the ordered states gives rise to a very different kinetics for transformation to the high-temperature paramagnetic phase. In this scenario, the phase transformation is initiated by the decay of magnetic domain walls into two insulator-metal boundaries, which subsequently move away from each other. Implications of our findings to recent nano-imaging experiments on nickelates are also discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1984

GCKP84--General Chemical Kinetics Code for Gas-Phase Flow and Batch Processes Including Heat Transfer Effects

A general chemical kinetics code is described for complex, homogeneous ideal gas reactions in any chemical system. The main features of the GCKP84 code are flexibility, convenience, and speed of computation for many different reaction conditions. The code, which replaces the GCKP code published previously, solves numerically the differential equations for complex reaction in a batch system or one dimensional inviscid flow. It also solves numerically the nonlinear algebraic equations describing the well stirred reactor. A new state of the art numerical integration method is used for greatly increased speed in handling systems of stiff differential equations. The theory and the computer program, including details of input preparation and a guide to using the code are given.

David A Bittker↗
NASA NTRS1995

Oxidation kinetics of a continuous carbon phase in a nonreactive matrix

Analytical solutions of and experimental results on the oxidation kinetics of carbon in a pore are presented. Reaction rate, reaction sequence, oxidant partial pressure, total system pressure, pore/crack dimensions, and temperature are analyzed with respect to the influence of each on an overall linear-parabolic rate relationship. Direct measurement of carbon recession is performed using two microcomposite model systems oxidized in the temperature range of 700 to 1200 C, and for times to 35 h. Experimental results are evaluated using the derived analytical solutions. Implications on the oxidation resistance of continuous-fiber-reinforced ceramic-matrix composites containing a carbon constituent are discussed.

Eckel, Andrew J.↗
NASA NTRS1972

Preparation of pigments for space-stable thermal control coatings

The identification and control of vapor phase reaction kinetics to produce pigments by homogeneous nucleation were achieved. A vapor phase apparatus was designed, fabricated, and calibrated through 1800 C. Vapor phase reactions were analyzed, calculations made, and powders of alumina, rutile, zinc orthotitanate (in a mixed phase), calcium tungstate, and lanthana were produced by homogeneous nucleation. Electron microscopy shows uniform particle morphology and size, and supports anticipated advantages of vapor-phase homogeneous nucleation; namely, purity, freedom from defects, and uniform particle sizing without grinding.

Campbell, W. B.↗
DOE OSTI2023

Simultaneous measurements of volume, pressure, optical images, and crystal structure with a dynamic diamond anvil cell: A real-time event monitoring system

The dynamic diamond anvil cell (dDAC) technique has attracted great interest because it possibly provides a bridge between static and dynamic compression studies with fast, repeatable, and controllable compression rates. The dDAC can be a particularly useful tool to study the pathways and kinetics of phase transitions under dynamic pressurization if simultaneous measurements of physical quantities are possible as a function of time. We report the development of a real-time event monitoring (RTEM) system with dDAC, which can simultaneously record the volume, pressure, optical image, and structure of materials during dynamic compression runs. In particular, the volume measurement using both Fabry–Pérot interferogram and optical images facilitates the construction of an equation of state (EoS) using the dDAC in a home-laboratory. We also developed an in-line ruby pressure measurement (IRPM) system to be deployed at a synchrotron x-ray facility. This system provides simultaneous measurements of pressure and x-ray diffraction in low and narrow pressure ranges. The EoSs of ice VI obtained from the RTEM and the x-ray diffraction data with the IRPM are consistent with each other. The complementarity of both RTEM and IRPM systems will provide a great opportunity to scrutinize the detailed kinetic pathways of phase transitions using dDAC.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2006

The Exploration Water Recovery System

The Exploration Water Recovery System is designed towards fulfillment of NASA s Vision for Space Exploration, which will require elevation of existing technologies to higher levels of optimization. This new system, designed for application to the Exploration infrastructure, presents a novel combination of proven air and water purification technologies. The integration of unit operations is modified from that of the current state-of-the-art water recovery system so as to optimize treatment of the various waste water streams, contaminant loads, and flow rates. Optimization is achieved primarily through the removal of volatile organic contaminants from the vapor phase prior to their absorption into the liquid phase. In the current state-of-the-art system, the water vapor in the cabin atmosphere is condensed, and the volatile organic contaminants present in that atmosphere are absorbed into the aqueous phase. Removal of contaminants the5 occurs via catalytic oxidation in the liquid phase. Oxidation kinetics, however, dictate that removal of volatile organic contaminants from the vapor phase can inherently be more efficient than their removal from the aqueous phase. Taking advantage of this efficiency reduces the complexity of the water recovery system. This reduction in system complexity is accompanied by reductions in the weight, volume, power, and resupply requirements of the system. Vapor compression distillation technology is used to treat the urine, condensate, and hygiene waste streams. This contributes to the reduction in resupply, as incorporation of vapor compression distillation technology at this point in the process reduces reliance on the expendable ion exchange and adsorption media used in the current state-of-the-art water recovery system. Other proven technologies that are incorporated into the Exploration Water Recovery System include the Trace Contaminant Control System and the Volatile Removal Assembly.

ORourke, Mary Jane E.↗
DOE OSTI2021

The coupling and competition of crystallization and phase separation, correlating thermodynamics and kinetics in OPV morphology and performances

The active layer morphology transition of organic photovoltaics under non-equilibrium conditions are of vital importance in determining the device power conversion efficiency and stability; however, a general and unified picture on this issue has not been well addressed. Using combined in situ and ex situ morphology characterizations, morphological parameters relating to kinetics and thermodynamics of morphology evolution are extracted and studied in model systems under thermal annealing. The coupling and competition of crystallization and demixing are found to be critical in morphology evolution, phase purification and interfacial orientation. A unified model summarizing different phase diagrams and all possible kinetic routes is proposed. The current observations address the fundamental issues underlying the formation of the complex multi-length scale morphology in bulk heterojunction blends and provide useful morphology optimization guidelines for processing devices with higher efficiency and stability.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Scattering theory in noncanonical phase space: A Drift-Kinetic collision operator for weakly collisional plasmas

After developing a scattering theory for grazing collisions in general noncanonical phase spaces, we introduce a guiding center collision operator in five-dimensional phase space designed for plasma regimes characterized by long wavelengths (relative to the Larmor radius), low frequencies (relative to the cyclotron frequency), and weak collisionality (where repeated Coulomb collisions induce cumulatively small changes in particle magnetic moment). The collision operator is fully determined by the noncanonical Hamiltonian structure of guiding center dynamics and exhibits a metriplectic structure, ensuring the conservation of particle number, momentum, energy, and interior Casimir invariants. It also satisfies an H-theorem, allowing for deviations from an equilibrium Maxwellian distribution due to the nontrivial kernel of the noncanonical guiding center Poisson tensor, spanned by the magnetic moment. We propose that this collision operator and its underlying mathematical structure may offer valuable insight into the study of turbulence, transport, and self-organizing phenomena in both laboratory and astrophysical plasmas.

Hamiltonian mechanics↗
DOE OSTI2026

Computational Design of Interlayers for Thermally Stable Compositionally Graded Coatings on Nickel Alloys

To extend the service life of Ni-based superalloys, refractory metal coatings are often used. However, direct bonding between metals with dissimilar crystal structure promotes brittle intermetallic phase formation. This work presents a computational thermodynamic framework for high throughput design of functionally graded interlayers to suppress deleterious phases that may form at the interlayer. The Thermo-Calc software package was used to screen candidate metallic interlayer elements based on stability of solid-solution phases. Vanadium was identified as a promising interlayer due to its consistent suppression of intermetallic phases. Temperature-dependent phase diagram mapping between 600 and 1000 °C guided selection of a compositional pathway that significantly reduced intermetallic formation compared to directly joining the Ni-based and Nb refractory alloys. Time–temperature–transformation analysis was performed to assess whether equilibrium-predicted phases are kinetically accessible along regions of the graded path where non-solid-solution phases are not fully suppressed. The methodology was further applied to additional Ni-based alloy and coating systems, illustrating its transferability as an approach for rapid computational design of graded interlayers in dissimilar high-temperature materials.

36 MATERIALS SCIENCE↗
NASA NTRS1975

Pyroxenes and olivines: Structural implications of shock-wave data for high pressure phases

The nature of the shock-induced, high-pressure phases of olivine and pyroxene rocks is examined in the light of data for the densities of a new class of perovskite-related silicate structures. Also examined are some new Hugoniot and release adiabat data for bronzite. Reexamining available shock data for magnesian pyroxenes and olivines leads to the conclusion that they define a mixed phase (or disequilibrium) region to about the 100 GPa range, related to the kinetics of phase transformation in these silicates. By recognizing this point, certain discrepancies in previous interpretations of shock data can be explained. A set of theoretical Hugonoits for pyroxene and olivine stoichiometry, perovskite-bearing assemblages was constructed based on their properties deduced from high-pressure work, showing that the shock data is compatible with transformations to perovskites in the 45-7GPa region. Finally, the shock data indicate very similar properties for olivine and pyroxene at high pressures making them both equally likely candidates for the lower mantle.

Jeanloz, R.↗
NASA NTRS1989

Polymer solution phase separation: Microgravity simulation

In many multicomponent systems, a transition from a single phase of uniform composition to a multiphase state with separated regions of different composition can be induced by changes in temperature and shear. The density difference between the phase and thermal and/or shear gradients within the system results in buoyancy driven convection. These differences affect kinetics of the phase separation if the system has a sufficiently low viscosity. This investigation presents more preliminary developments of a theoretical model in order to describe effects of the buoyancy driven convection in phase separation kinetics. Polymer solutions were employed as model systems because of the ease with which density differences can be systematically varied and because of the importance of phase separation in the processing and properties of polymeric materials. The results indicate that the kinetics of the phase separation can be performed viscometrically using laser light scattering as a principle means of following the process quantitatively. Isopycnic polymer solutions were used to determine the viscosity and density difference limits for polymer phase separation.

Cerny, Lawrence C.↗
NASA NTRS1990

Modeling of the SiC chemical vapor deposition process and comparison with experimental results

A model of the NASA Lewis SiC CVD process is described, and the results presented. A key feature of the model is the direct coupling of gas-phase chemical kinetics with diffusion. A deposition chemistry model using reactive sticking coefficients for each gas-phase species provides the diffusion boundary conditions. SiC deposition rates predicted by the model agree reasonably well with experimentally observed rates.

Annen, K. D.↗
NASA NTRS1986

Physical and numerical sources of computational inefficiency in integration of chemical kinetic rate equations: Etiology, treatment and prognosis

The design of a very fast, automatic black-box code for homogeneous, gas-phase chemical kinetics problems requires an understanding of the physical and numerical sources of computational inefficiency. Some major sources reviewed in this report are stiffness of the governing ordinary differential equations (ODE's) and its detection, choice of appropriate method (i.e., integration algorithm plus step-size control strategy), nonphysical initial conditions, and too frequent evaluation of thermochemical and kinetic properties. Specific techniques are recommended (and some advised against) for improving or overcoming the identified problem areas. It is argued that, because reactive species increase exponentially with time during induction, and all species exhibit asymptotic, exponential decay with time during equilibration, exponential-fitted integration algorithms are inherently more accurate for kinetics modeling than classical, polynomial-interpolant methods for the same computational work. But current codes using the exponential-fitted method lack the sophisticated stepsize-control logic of existing black-box ODE solver codes, such as EPISODE and LSODE. The ultimate chemical kinetics code does not exist yet, but the general characteristics of such a code are becoming apparent.

Pratt, D. T.↗