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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
NASA NTRS2004

Kinetics of organic transformations under mild aqueous conditions: implications for the origin of life and its metabolism

The rates of thermal transformation of organic molecules containing carbon, hydrogen, and oxygen were systematically examined in order to identify the kinetic constraints that governed origin-of-life organic chemistry under mild aqueous conditions. Arrhenius plots of the kinetic data were used to estimate the reaction of half-lifes at 50 degrees C. This survey showed that hydrocarbons and organic substances containing a single oxygenated group were kinetically the most stable; whereas organic substances containing two oxygenated groups in which one group was an alpha- or beta-positioned carbonyl group were the most reactive. Compounds with an alpha- or beta-positioned carbonyl group (aldehyde or ketone) had rates of reaction that were up to 10(24)-times faster than rates of similar molecules lacking the carbonyl group. This survey of organic reactivity, together with estimates of the molecular containment properties of lipid vesicles and liquid spherules, indicates that an origins process in a small domain that used C,H,O-intermediates had to be catalytic and use the most reactive organic molecules to prevent escape of its reaction intermediates.

Biogenesis↗
NASA NTRS1990

Predictive aging of polymers

A method of predicting aging of polymers operates by heating a polymer in the outdoors to an elevated temperature until a change of property is induced. The test is conducted at a plurality of temperatures to establish a linear Arrhenius plot which is extrapolated to predict the induction period for failure of the polymer at ambient temperature. An Outdoor Photo Thermal Aging Reactor (OPTAR) is also described including a heatable platen for receiving a sheet of polymer, means to heat the platen and switching means such as a photoelectric switch for turning off the heater during dark periods.

Cuddihy, Edward F.↗
NASA NTRS2015

Insulation Resistance Degradation in Ni-BaTiO3 Multilayer Ceramic Capacitors

Insulation resistance (IR) degradation in NiBaTiO3 multilayer ceramic capacitors has been characterized by the measurement of both time to failure (TTF) and direct current leakage current as a function of stress time under highly accelerated life test conditions. The measured leakage current time dependence data fit well to an exponential form, and a characteristic growth time tau (sub SD) can be determined. A greater value of tau (sub SD) represents a slower IR degradation process. Oxygen vacancy migration and localization at the grain boundary region results in the reduction of the Schottky barrier height and has been found to be the main reason for IR degradation in NiBaTiO3 capacitors. The reduction of barrier height as a function oftime follows an exponential relation of phi (t ) = phi (0) e (exp -2Kt), where 13 the degradation rate constant K Koe (Ek/kT) is inversely proportional to the mean TTF (MTTF) and can be determined using an Arrhenius plot. For oxygen vacancy electromigration, a lower barrier height phi (0) will favor a slow IR degradation process, but a lower phi (0) will also promote electronic carrier conduction across the barrier and decrease the IR. As a result, a moderate barrier height phi (0) (and therefore a moderate IR value) with a longer MTTF (smaller degradation rate constant K) will result in a minimized IR degradation process and the most improved reliability in NiBaTiO3 multilayer ceramic capacitors.

reliability↗
NASA NTRS2015

Insulation Resistance Degradation in Ni-BaTiO3 Multilayer Ceramic Capacitors

Insulation resistance (IR) degradation in Ni-BaTiO3 multilayer ceramic capacitors has been characterized by the measurement of both time to failure and direct-current (DC) leakage current as a function of stress time under highly accelerated life test conditions. The measured leakage current-time dependence data fit well to an exponential form, and a characteristic growth time SD can be determined. A greater value of tau(sub SD) represents a slower IR degradation process. Oxygen vacancy migration and localization at the grain boundary region results in the reduction of the Schottky barrier height and has been found to be the main reason for IR degradation in Ni-BaTiO3 capacitors. The reduction of barrier height as a function of time follows an exponential relation of phi (𝑡)=phi (0)e(exp -2Κt), where the degradation rate constant 𝐾=𝐾o𝑒(𝐸𝑘/𝑘𝑇) is inversely proportional to the mean time to failure (MTTF) and can be determined using an Arrhenius plot. For oxygen vacancy electromigration, a lower barrier height phi(0) will favor a slow IR degradation process, but a lower phi(0) will also promote electronic carrier conduction across the barrier and decrease the insulation resistance. As a result, a moderate barrier height phi(0) (and therefore a moderate IR value) with a longer MTTF (smaller degradation rate constant 𝐾) will result in a minimized IR degradation process and the most improved reliability in Ni-BaTiO3 multilayer ceramic capacitors.

dielectric degradation↗
DOE OSTI2020

Self-assembly of a triply periodic continuous mesophase with Fddd symmetry in simple one-component liquids

Triply periodic continuous morphologies (networks) arising as a result of the microphase separation in block copolymer melts have so far never been observed self-assembled in systems of particles with spherically symmetric interaction. Here, we report a molecular dynamics simulation where two simple one-component liquids form upon cooling an equilibrium network with the Fddd space group symmetry. This complexity reduction in the liquid network formation in terms of the particle geometry and the number of components evidences the generic nature of this class of phase transition suggesting opportunities for producing these structures in a variety of new systems.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Comparison of fixed charge and polarizable models for predicting the structural, thermodynamic, and transport properties of molten alkali chlorides

Results from extensive molecular dynamics simulations of molten LiCl, NaCl, KCl, and RbCl over a wide range of temperatures are reported. Comparison is made between the “Polarizable Ion Model” (PIM) and the non-polarizable “Rigid Ion Model” (RIM). Densities, self-diffusivities, shear viscosities, ionic conductivities, and thermal conductivities are computed and compared with experimental data. In addition, radial distribution functions are computed from ab initio molecular dynamics simulations and compared with the two sets of classical simulations as well as experimental data. Here, the two classical models perform reasonably well at capturing structural and dynamic properties of the four molten alkali chlorides, both qualitatively and often quantitatively. With the singular exception of liquid density, for which the PIM is more accurate than the RIM, there are few clear trends to suggest that one model is more accurate than the other for the four alkali halide systems studied here.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Role of deep levels and barrier height lowering in current-flow mechanism in 150 μ m thick epitaxial n-type 4H–SiC Schottky barrier radiation detectors

Schottky barrier detectors (SBDs) require larger surface areas than conventional electronics to increase the detection efficiency although such SBDs manifest large diode ideality factors due to inhomogeneous areal distribution of surface barrier height (SBH). Inhomogeneous SBH distributions lead to various current flow mechanisms in SBDs, which need to be identified to optimize detector performance. In this Letter, we identify the current flow mechanism in large area Schottky barrier diodes for radiation detection fabricated on 150 μm thick n-4H–SiC epitaxial layers. The analysis of temperature-dependent forward current–voltage (I–V–T) characteristics of SBDs revealed two linear regions in current–voltage curves up to 450 K, one corresponding to the current flow through a low barrier patch, while the other corresponds to that of average barrier distribution. Applying a SBH distribution model to the reverse I–V–T characteristics, an activation energy of 0.76 eV for the current flow over the Schottky barrier was calculated. Additionally, the activation energy did not directly correspond to any of the defect levels observed from the deep level transient spectroscopy (DLTS). Above 450 K, a Schottky type barrier lowering suggested a current flow through a low barrier patch of ≈ 0.8 eV. The absence of any SBH lowering below 450 K indicated that the current corresponded to a neutrally charged trap level at ≈ 0.6 eV below the conduction band edge, which was consistent with DLTS measurements revealing the presence of an electron trap level Z1/2 at 0.59 eV below the conduction band edge.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Density dependence of the excitation gaps in an undoped Si/SiGe double-quantum-well heterostructure

In this work, we report low-temperature magneto-transport measurements of an undoped Si/SiGe asymmetric double quantum well heterostructure. The density in both layers is tuned independently utilizing top and bottom gates, allowing the investigation of quantum wells at both imbalanced and matched densities. Integer quantum Hall states at total filling factor v T =1 and v T =2 are observed in both density regimes, and the evolution of their excitation gaps is reported as a function of the density. The v T =1 gap evolution departs from the behavior generally observed for valley splitting in the single layer regime. Furthermore, by comparing the v T =2 gap to the single particle tunneling energy, Δ SAS , obtained from Schrödinger–Poisson (SP) simulations, evidence for the onset of spontaneous interlayer coherence is observed for a relative filling fraction imbalance smaller than ~50%.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Two-well injector direct-phonon terahertz quantum cascade lasers

We present an experimental study on a terahertz quantum cascade laser (THz QCL) design that combines both two-well injector and direct-phonon scattering schemes, i.e., a so-called two-well injector direct-phonon design. As a result of the two-well injector direct-phonon scheme presented here, the lasers benefit from both a direct phonon scattering scheme for the lower laser level depopulation and a setback for the doping profile that reduces the overlap of the doped region with active laser states. Additionally, our design also has efficient isolation of the active laser levels from excited and continuum states as indicated by negative differential resistance behavior all the way up to room temperature. This scheme serves as a good platform for improving the temperature performance of THz QCLs as indicated by the encouraging temperature performance results of the device with a relatively high doping level of 7.56 × 10 10 cm −2 and T max ∼ 167 K. With the right optimization of the molecular beam epitaxy growth and interface quality, the injection coupling strength, and the doping density and its profile, the device could potentially reach higher temperatures than the latest records reached for the maximum operating temperature (T max ) of THz QCLs.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Assessment of deep levels with selenium concentration in Cd 1–x Zn x Te 1–y Se y room temperature detector materials

Incorporation of Se into Cd 1–x Zn x Te (CZT) to form the quaternary compound semiconductor Cd 1–x Zn x Te 1–y Se y (CZTS) has proven to be an effective solution for compensating the major flaws associated with CZT, including poor homogeneity and high concentrations of electronically active deep levels that limit the performance of CZT detectors. In order to investigate how deep levels are affected by the Se concentration in CZTS, we performed photoinduced current transient spectroscopy (PICTS) measurements on CZTS crystals grown by the traveling heater method (THM) with 10% atomic Zn and varying atomic percentage of Se from 1.5% to 7.0%. The PICTS scans for up to 4% Se showed an exponential reduction in the capture cross section of deep levels associated with Te secondary phases in conjunction with an increase in a deep level positioned near the mid-gap, which initially increases the electron trapping time before degrading again at higher Se concentrations. The PICTS peaks present in 7% Se were anomalous relative to the other crystals and are expected to originate from transition metal impurities found in the lower-purity CdSe precursor material.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Green-emitting cubic GaN/In 0.16 Ga 0.84 N/GaN quantum well with 32% internal quantum efficiency at room temperature

Structural and optical properties of a green-emitting cubic (i.e., zinc blende) GaN/In 0.16 Ga 0.84 N/GaN single quantum well structure are reported. The active layer is grown on a phase-pure (i.e., 100%) cubic GaN enabled on a 1 × 1 cm 2 U-grooved silicon (100) through aspect ratio phase trapping. Energy dispersive x-ray spectroscopy combined with room temperature cathodoluminescence reveals 522 nm green light emission at room temperature with only 16.0% ± 1.6% of indium content, which is ~30% less than the amount of indium needed in a traditional green-emitting hexagonal (i.e., wurtzite) well. Temperature-dependent behavior of the green emission, such as activation energy, s-shaped peak energy shift, and linewidth, is reported. Cathodoluminescence at 8 and 300 K reveals an internal quantum efficiency of 32.0% ± 0.6%, which is higher than any reported value for cubic wells. Altogether, phase-pure cubic active layers on phase transition cubic GaN are shown to be promising for green and longer wavelength emitters.

42 ENGINEERING↗
DOE OSTI2022

Desorption characteristics of selenium and tellurium thin films

The temperature-dependent desorption behavior of selenium and tellurium is investigated using a heated quartz crystal microbalance. Prior to heating the quartz crystal microbalance, selenium and tellurium films with varying thickness were deposited using thermal effusion cells in a molecular beam epitaxy system for subsequent determination of temperature-dependent mass loss of the deposited films. The desorption rate for tellurium was found to exhibit one sharp peak around 190°C, indicating the loss of the entire film irrespective of film thickness within a temperature window of 20°C, which was completely evaporated at 200°C. Similar experiments for selenium revealed that the thermal desorption took place via a two-stage process with a smaller portion of the material desorbing within an even narrower temperature window of 5°C at a much lower peak temperature of 65°C, while most selenium desorbed within a temperature range of 10°C around 90°C. This two-stage behavior indicated the presence of at least two chemically distinct selenium species or binding states. The direct and quantitative determination of the chalcogen desorption process provides important insights into the kinetics of chalcogenide-based film growth and is in addition of applied benefit to the research community in the area of Se/Te capping and decapping of air sensitive materials as it provides temperature ranges and rates at which full desorption is achieved. Our work furthermore points toward the need for a more detailed understanding of the chemical composition state of atomic and molecular beams supplied from thermal evaporation sources during growth.

36 MATERIALS SCIENCE↗
NASA NTRS1976

Absolute rate of the reaction of C l(2P) with methane from 200-500 K

Rate constants for the reaction of atomic chlorine with methane have been measured from 200-500K using the flash photolysis-resonance fluorescence technique. When the results from fourteen equally spaced experimental determinations are plotted in Arrhenius form a definite curvature is noted. The results are compared to previous work and are theoretically discussed.

Whytock, D. A.↗
DOE OSTI2023

Mean field model parameterization to recover coverage-dependent kinetics

Lateral interactions between adsorbates introduce coverage dependence into adsorption energies and activation barriers of surface reactions. Lattice-based kinetic Monte Carlo (kMC) simulations can capture these interactions quantitatively but are laborious to parameterize and solve. Mean field models are more tractable, but protocols to construct and parameterize them are unclear. Here we explore the ability of a coverage-aware mean-field model to map to a lattice-kMC model of a generic two-step reaction network, including quasi-equilibrated adsorption and rate-limiting dissociation steps. We derive expressions for mean-field and coverage-dependent adsorption energies and dissociation barriers and parameterize against lattice-kMC predictions. We show that the parameterized mean-field rates correlate with ground truth lattice-kMC results across a wide range of reaction conditions and identify regions where the mean field fails. The mean field model similarly captures kMC-derived rate-order, Arrhenius and Sabatier plots at a greatly reduced computational cost. Further, the results provide guidance for parameterizing mean-field models, benchmarked against explicit lattice-based approaches for incorporating the influence of coverage effects.

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

Graphite Oxidation Rate Study on ET-10 and ETU-10 Grades - Task 4: QA Support and Testing for Structural Graphite Oxidation

INL performed targeted oxidation tests to measure oxidation rates for samples of ET-10 and ETU-10 graphite under CRADA No. 21CRA22 Mod. 3, Annex A, “Tritium Testing to Support Kairos Power Advanced Reactor Demonstration” (04/02/2024). All testing was conducted within INL’s Carbon Characterization Laboratory (CCL) using test standard ASTM D7542-21 "Standard Test Method for Air Oxidation of Carbon and Graphite in the Kinetic Regime" [ASTM International, 2021]. Kairos Power provided all test specimens through its graphite vendor Ibiden, Inc. to INL and ASTM specimen specified dimensions. Information within this report only provides the Arrhenius oxidation rate plots as a function of temperature for each graphite grade tested. The raw mass loss per time data will be provided on the Nuclear Data Management and Analysis System (NDMAS) portal located on the INL information system.

36 MATERIALS SCIENCE↗
NASA NTRS1993

Thermal history effects on electrical relaxation and conductivity for potassium silicate glass with low alkali concentrations

Electrical response measurements from 10 Hz to 100 kHz between 120 and 540 C were made on potassium-silicate glasses with alkali oxide contents of 2, 3, 5 and 10 mol percent. Low alkali content glasses were chosen in order to try to reduce the Coulombic interactions between alkali ions to the point that frozen structural effects from the glass could be observed. Conductivity and electrical relaxation responses for both annealed and quenched glasses of the same composition were compared. Lower DC conductivity (sigma(sub DC)) activation energies were measured for the quenched compared to the annealed glasses. The two glasses with the lowest alkali contents exhibited a non-Arrhenius concave up curvature in the log(sigma(sub DC)) against 1/T plots, which decreased upon quenching. A sharp decrease in sigma(sub DC) was observed for glasses containing K2O concentrations of 5 mol percent or less. The log modulus loss peak (M'') maximum frequency plots against 1/T all showed Arrhenius behavior for both annealed and quenched samples. The activation energies for these plots closely agreed with the sigma(sub DC) activation energies. A sharp increase in activation energy was observed for both series as the potassium oxide concentration decreased. Changes in the electrical response are attributed to structural effects due to different alkali concentrations. Differences between the annealed and quenched response are linked to a change in the distribution of activation energies (DAE).

Angel, Paul W.↗
NASA NTRS1996

Rate Coefficients of C2H with C2H4, C2H6, and H2 from 150 to 359 K

Rate coefficients for the reactions C2H with C2H4, C2H6, and H2 are measured over the temperature range 150-359 K using transient infrared laser absorption spectroscopy. The ethynyl radical is formed by photolysis of C2H2 with a pulsed excimer laser at 193 nm, and its transient absorption is monitored with a color center laser on the Q(sub 11)(9) line of the A(sup 2) Pi-Chi(sup 2) Sigma transition at 3593.68 cm(exp -1). Over the experimental temperature range 150-359 K the rate constants of C2H with C2H4, C2H6, and H2 can be fitted to the Arrhenius expressions k(sub C2H4) = (7.8 +/- 0.6) x 10(exp -11) exp[(134 +/- 44)/T], k(sub C2H6) = (3.5 +/- 0.3) x 10(exp -11) exp[(2.9 +/- 16)/T], and k(sub H2) = (1.2 +/- 0.3) x 10(exp -11) exp[(-998 +/- 57)]/T cm(exp 3) molecule(exp -1) sec(exp -1). The data for C2H with C2H4 and C2H6 indicate a negligible activation energy to product formation shown by the mild negative temperature dependence of both reactions. When the H2 data are plotted together with the most recent high-temperature results from 295 to 854 K, a slight curvature is observed. The H2 data can be fit to the non-Arrhenius form k(sub H2) = 9.2 x 10(exp -18) T(sup 2.17 +/- 0.50) exp[(-478 +/- 165)/T] cm(exp 3) molecules(exp -1) sec(exp -1). The curvature in the Arrhenius plot is discussed in terms of both quantum mechanical tunneling of the H atom from H2 to the C2H radical and bending mode contributions to the partition function.

Opansky, Brian J.↗
NASA NTRS1976

Insulation end life determination for completed form-wound generators

Tests were conducted to predict remaining electrical insulation life of a polyimide-epoxy insulated 60 kW form-wound homopolar inductor generator following completion of 23,130 hours of turbo-generator endurance tests. The generator stator was sectioned to provide five sections, designated statorettes, and to permit 33 coil dielectric measurements on each section. Thermal aging tests were conducted on each section at select elevated temperatures to establish an Arrhenius life-temperature plot for end-life prediction and product or application use. The statorette fabrication technique is considered novel and provides means to establish insulation life-temperature profiles on completed electromagnetic components of rotating machines.

Penn, W. B.↗