Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “phase transformations”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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

At least 1,621 records · Page 90

Dramatic Slowdown of Bimolecular Reactions of Criegee Intermediates in Organic Aerosols

Although Criegee intermediates (CIs) play a central role in driving the transformation of organic molecules, their condensed-phase reaction kinetics remains poorly understood. While CIs undergo unimolecular decomposition to produce OH radicals, stabilized CIs participate in a host of other bimolecular reactions forming larger molecular weight products, including secondary ozonides (kSOZ), alkoxyalkyl hydroperoxides (kAlAHP), and acyloxyalkyl hydroperoxides (kAcAHP). Here, we demonstrate, using prior literature and new measurements of heterogeneous organic aerosol reactions using O3 or OH radicals, that these condensed-phase bimolecular reaction rate coefficients kSOZ (10-20 cm3·molecule-1·s-1), kAlAHP, and kAcAHP (10-19 cm3·molecule-1·s-1) are 7-10 orders of magnitude slower than analogous gas-phase reactions (∼ 10-10-10-13 cm3·molecule-1·s-1). This contrasts with current evidence that the rate coefficients for unimolecular steps in the condensed phase are similar in magnitude to those in the gas phase. Kinetic models using gas-phase-like bimolecular coefficients consistently overestimate the importance of bimolecular relative to unimolecular pathways while underpredicting the aerosol reactivity by up to 30-fold. The slowing of bimolecular reactivity in aerosols is likely due to solvation effects and the increased steric hindrance of larger molecular weight CIs and their scavengers in the condensed phase. These results challenge the conventional view that the high reactant density of an organic aerosol should favor bimolecular over unimolecular reactions, underscoring the need for more accurate CI condensed-phase rate constants for reliable modeling of oxidative processes across a diverse set of atmospheric and environmental systems.

Zeng, Meirong↗

A combinatory ferroelectric compound bridging simple ABO 3 and A-site-ordered quadruple perovskite

The simple ABO 3 and A-site-ordered AA' 3 B 4 O 12 perovskites represent two types of classical perovskite functional materials. There are well-known simple perovskites with ferroelectric properties, while there is still no report of ferroelectricity due to symmetry breaking transition in A-site-ordered quadruple perovskites. Here we report the high pressure synthesis of an A-site-ordered perovskite PbHg 3 Ti 4 O 12 , the only known quadruple perovskite that transforms from high-temperature centrosymmetric paraelectric phase to low-temperature non-centrosymmetric ferroelectric phase. The coordination chemistry of Hg 2+ is changed from square planar as in typical A-site-ordered quadruple perovskite to a rare stereo type with 8 ligands in PbHg 3 Ti 4 O 12 . Thus PbHg 3 Ti 4 O 12 appears to be a combinatory link from simple ABO 3 perovskites to A-site-ordered AA' 3 Ti 4 O 12 perovskites, sharing both displacive ferroelectricity with former and structure coordination with latter. This is the only example so far showing ferroelectricity due to symmetry breaking phase transition in AA' 3 B 4 O 12 -type A-site-ordered perovskites, and opens a direction to search for ferroelectric materials.

36 MATERIALS SCIENCE↗

Digital Twin for Chemical Science: a case study on water interactions on the Ag(111) surface

Directly visualizing chemical trajectories offers insights into catalysis, gas-phase reactions and photoinduced dynamics. Tracking the transformation of chemical species is best achieved by coupling theory and experiment. Here we developed Digital Twin for Chemical Science (DTCS) v.01, which integrates theory, experiment and their bidirectional feedback loops into a unified platform for chemical characterization. DTCS addresses a core question: given a set of experimental conditions, what is the expected outcome and why? It consists of a forward solver that takes a chemical reaction network and predicts spectra under experimental conditions, and an inverse solver that infers kinetics from measured spectra. We applied DTCS to ambient-pressure X-ray photoelectron spectroscopy measurements of the Ag–H2O interface as an example. This approach enables real-time knowledge extraction and guides experiments until a stopping condition is met based on accuracy and degeneracy. As a step toward autonomous chemical characterization, DTCS provides mechanistic knowledge in a verified, standardized manner.

Chemistry↗

Strain-driven oxygen vacancy ordering in LaNiO 3 thin films revealed by integrated differential phase contrast imaging in scanning transmission electron microscopy

Rare-earth nickelates, such as LaNiO 3 (LNO), exhibit complex electronic properties, with ordered oxygen vacancies (OOV) influencing conductivity and magnetic behavior. We investigate the structural stability of strain-induced OOV phases in LNO thin films grown on SrTiO 3 substrates and the impact of Ruddlesden–Popper (RP) faults. Using high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) and integrated differential phase contrast (iDPC) STEM imaging, we conducted atomic-scale structural and compositional analyses of OOV. Geometric phase analysis (GPA) was employed to measure the strain in fault-free and RP fault regions, while density functional theory (DFT) calculations explored different OOV arrangements in the LNO phase. Simulated iDPC-STEM imaging of energy-stabilized structures was performed to correlate with experimental results. Here, our findings reveal superstructure modulation in the chemical composition and atomic-scale lattice structure in LNO, primarily due to the formation of the OOV in Ni–O layers of the LaNiO 2.5 phase. The out-of-plane compressive strain of about 2% stabilizes this phase, reducing the strain, diminishing OOV, and transforming them into LNO.

36 MATERIALS SCIENCE↗

Photoinduced electronic excitations drive polymerization of carbon monoxide: A first-principles study

Under pressure, carbon monoxide (CO) transforms into a polymer that can be recovered to ambient conditions. While this transformation can occur without additional stimuli, experimental observations have shown that laser irradiation can induce a similar transformation at reduced pressure. The resulting polymeric phase, which is metastable under ambient conditions, releases energy through decomposition into more stable configurations. Using time-dependent density functional theory and Born–Oppenheimer molecular dynamics simulations, we investigate the mechanism by which electronic excitation facilitates CO polymerization. Our calculations reveal that electronic excitation enhances carbon–carbon bonding, enabling polymerization at pressures significantly lower than those required by conventional compression methods. In conclusion, these findings suggest that a photo-assisted approach could be employed to synthesize novel, potentially energetic materials under less demanding pressure conditions.

Born-Oppenheimer molecular dynamics↗

A Unified Off-Board Charger for Three-Phase Inductive and Single-Phase Conductive EV Charging

This paper presents a unified off-board charger integrating a three-phase inductive power transfer (IPT) system and a single-phase conductive (plug-in) charger for electric vehicles (EVs). The proposed charger shares a high-frequency inverter and an integrated magnetic structure that enables three operating modes: conductive charging, inductive charging, and simultaneous charging. The transmitter coils for the three-phase IPT and the high-frequency transformer windings for the conductive charger are arranged on a common ferrite pad while maintaining magnetic decoupling between the two power transfer paths. The proposed unified architecture effectively increases charger utilization and power density without a proportional increase in cost, weight, or volume. Finite-element analysis using Ansys Maxwell confirms negligible coupling between the inductive and conductive coils, and the extracted parameters are employed in PLECS simulations to verify the independent operation of each charging mode.

Jo, Cheolhui [ORNL] (ORCID:0000000322692434)↗

Ultrabroadband flying-focus using an axiparabola-echelon pair

Flying-focus pulses promise to revolutionize laser-driven secondary sources by decoupling the trajectory of the peak intensity from the native group velocity of the medium over distances much longer than a Rayleigh range. Previous demonstrations of the flying focus have either produced an uncontrolled trajectory or a trajectory that is engineered using chromatic methods that limit the duration of the peak intensity to picosecond scales. Here we demonstrate a controllable ultrabroadband flying focus using a nearly achromatic axiparabola-echelon pair. Spectral interferometry using an ultrabroadband superluminescent diode was used to measure designed super- and subluminal flying-focus trajectories and the effective temporal pulse duration as inferred from the measured spectral phase. The measurements demonstrate that a nearly transform- and diffraction-limited moving focus can be created over a centimeter-scale—an extended focal region more than 50 Rayleigh ranges in length. This ultrabroadband flying-focus and the novel axiparabola-echelon configuration used to produce it are ideally suited for applications and scalable to >100 TW peak powers.

47 OTHER INSTRUMENTATION↗

HEMP Testing of Substation Yard Circuit Breaker Control and Protective Relay Circuits

There are concerns about the effects of High-Altitude Electromagnetic Pulses (HEMP) on the electric power grid. Activities to date tested and analyzed vulnerability of digital protective relays (DPRs) used in power substations, but the effect of HEMP on the greater substation environment is not well known. This work establishes a method of testing the vulnerability of circuit breaker control and protective relay circuits to the radiated E1 pulse associated with HEMP based on coupling to the cables in a substation yard. Two DPRs from Schweitzer Engineering Laboratories, Inc. were independently tested. The test setup also included a typical cable in a substation yard with return plane to emulate the ground grid and other ground conductors near the yard cable, cabinetry housing the installed DPRs, station battery and battery charger, terminal block elements, and a breaker simulator to emulate a substation yard configuration. The DPRs were powered from the station battery and the transformer inputs energized with a three-phase source to maintain typical operating conditions during the tests. Vulnerability testing consisted of a conducted E1 pulse injected into the center of the yard cable of the DPR circuits. Current measurements on the yard cable and DPR inputs indicated significant attenuation of the conducted pulse arriving at the control house equipment from the emulated substation yard. This reduction was quantified with respect to the equivalent open-circuit voltage on the yard cable. No equipment damage or undesired operation occurred on the tested circuits for values below 180 kV, which is significantly higher than the anticipated coupling to a substation yard cable.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Subtask 2.6 – Optimization of Aerosol Mitigation Technology for Postcombustion CO 2 Capture

Growing concerns over the impact of CO 2 emissions from combustion sources on global climate change have prompted numerous research and development projects aimed at developing cost-effective technologies for CO 2 capture. One family of technologies being demonstrated at pilot and full scale globally is postcombustion CO 2 capture (PCCC) systems that employ amine-based solvents. The captured CO 2 can be compressed and permanently stored underground or used for enhanced oil recovery (EOR). The proximity of North Dakota’s lignite-fired fleet of power plants to potential CO 2 storage options creates a unique atmosphere for PCCC within the state. However, the aerosols present in lignite flue gas present a challenge for large-scale PCCC at North Dakota power plants. Aerosols can negatively impact the long-term performance of amine-based solvents for CO 2 capture. Amine-based solvents are volatile, and aerosols provide nucleation sites where amine vapors can condense. Because aerosols cannot be easily captured at the column outlet using conventional technologies, the amine-laden aerosols escape the system and lead to accelerated solvent losses. Moreover, aerosol components can chemically react with amines to form degradation products that can permanently deactivate the amine, cause fouling, and lead to hazardous emissions. Many of the elements that have been shown to catalyze solvent degradation are present in lignite coals and can exacerbate solvent replacement economics. Understanding this issue is critical to the implementation of solvent-based CO 2 capture systems as applied to lignite-fired generation systems. The Energy & Environmental Research Center (EERC) designed and carried out this project to optimize aerosol mitigation technology for PCCC at a lignite-fired power plant. To meet the goal of this project, the following objectives were identified: Determine the effectiveness of a wet electrostatic precipitator (WESP) on collection of aerosols at a low-rank coal-fired power station. Determine the impact of aerosols on the efficiency and degradation products of amine-based carbon capture systems fired with low-rank fuels. Work was conducted at Minnkota Power Cooperative’s (MPC’s) Milton R. Young (MRY) Station Unit 2 using a slipstream of flue gas from the outlet of the plant’s flue gas desulfurization (FGD) unit. To gather initial data for sizing and specifying a WESP for this system, a temporary pilot-scale WESP was rented and installed on-site. Several different conditions were tested to examine the impact of flow rate, voltage, and current on WESP performance. The WESP was effective at removing large particulate (>200 nm) but caused an increase in fine particulate (<75 nm). Fine particulate material at the inlet and outlet of the WESP was collected, analyzed, and showed that crystalline sulfates carried over from the plant’s FGD unit were being converted to fine aerosols and SO 2 was being converted to SO 3 through the WESP. Additionally, the high moisture content of the flue gas stream at this sample location also contributed to an overall increase in aerosol mass under some of the test conditions. Using the results from the rented WESP, the project team installed a smaller-scale WESP upstream of the EERC’s slipstream CO 2 capture system. Flue gas was routed through a pilot-scale FGD unit to remove SO 2 to very low levels (~1 ppm) and then through a direct contact cooler (DCC) to further cool the gas and to remove moisture. The gas exiting the DCC was then routed through the new WESP before passing to the CO 2 absorber columns. Fluor’s amine-based solvent was used to scrub CO 2 from the slipstream through a set of two absorber columns. The rich solvent was regenerated in a stripper column by heating to drive off captured CO 2 . The system operated using a catch-and-release method where the CO 2 was separated to provide data on the process, but the captured CO 2 was released back into the host site stack. Aerosols and sulfur species were measured at multiple locations throughout the pilot-scale system. The inlet FGD and DCC removed much of the particulate matter and gaseous sulfur upstream of the WESP. With this configuration, the WESP achieved >95% particulate capture. The new WESP did not show any of the increases in SO 3 or other aerosol species that had been consistently observed with the larger-scale WESP installed immediately downstream of the plant’s full-scale FGD unit. Particulate samples captured and analyzed from the WESP inlet did not show any presence of crystalline sulfate materials, indicating that the pilot-scale FGD and DCC were efficient at reducing carryover from the plant’s full-scale FGD unit. A set of parametric tests were conducted on the new WESP to assess the impacts of flow rate, voltage, number of online WESP fields, and gas-phase sulfur content on aerosol and sulfur transformations. The results showed that the WESP performed similarly well at all sets of conditions. Sulfur and particulate matter exiting the WESP were further reduced through the absorber column as the amine-based solvent captured some of the residual contaminants. Solvent analysis showed that these species were slowly concentrating in the solvent over the duration of the test. When the WESP was taken offline and the sulfur slip through the FGD allowed to rise, the sulfate content in the solvent rose sharply, showing that the extra FGD and WESP were effective at reducing sulfate and cation uptake. This would be expected to extend amine-based solvent life by slowing the formation of heat-stable salts and other degradation products. This subtask was cofunded through the EERC–U.S. Department of Energy Joint Program on Research and Development for Fossil Energy-Related Resources Cooperative Agreement No. DE-FE0024233. Nonfederal funding was provided by the North Dakota Industrial Commission and MPC.

01 COAL, LIGNITE, AND PEAT↗

A comparison of techniques for inversion of radio-ray phase data in presence of ray bending

Derivations are presented of the straight-line Abel transform and the seismological Herglotz-Wiechert transform (which takes ray bending into account) that are used in the reconstruction of refractivity profiles from radio-wave phase data. Profile inversion utilizing these approaches, performed in computer-simulated experiments, are compared for cases of positive, zero, and negative ray bending. For thin atmospheres and ionospheres, such as the Martian atmosphere and ionosphere, radio wave signals are shown to be inverted accurately with both methods. For dense media, such as the solar corona or the lower Venus atmosphere, the refractive recovered by the seismological Herglotz-Wiechert transform provide a significant improvement compared with the straight-line Abel transform.

Wallio, H. A.↗

On Using Taylor's Hypothesis for Three-Dimensional Mixing Layers

In the present study, errors in using Taylor's hypothesis to transform measurements obtained in a temporal (or phase) frame onto a spatial one were evaluated. For the first time, phase-averaged ('real') spanwise and streamwise vorticity data measured on a three-dimensional grid were compared directly to those obtained using Taylor's hypothesis. The results show that even the qualitative features of the spanwise and streamwise vorticity distributions given by the two techniques can be very different. This is particularly true in the region of the spanwise roller pairing. The phase-averaged spanwise and streamwise peak vorticity levels given by Taylor's hypothesis are typically lower (by up to 40%) compared to the real measurements.

LeBoeuf, Richard L.↗

On Using Taylor's Hypothesis for Three-Dimensional Mixing Layers

In the present study, errors in using Taylor's hypothesis to transform measurements obtained in a temporal (or phase) frame onto a spatial one were evaluated. For the first time, phase-averaged ('real') spanwise and streamwise vorticity data measured on a three-dimensional grid were compared directly to those obtained using Taylor's hypothesis. The results show that even the qualitative features of the spanwise and streamwise vorticity distributions given by the two techniques can be very different. This is particularly true in the region of the spanwise roller pairing. The phase-averaged spanwise and streamwise peak vorticity levels given by Taylor's hypothesis are typically lower (by up to 40%) compared to the real measurements.

LeBoeuf, Richard L.↗

Controlled thermal coefficient product system and method

A controlled thermal coefficient product manufacturing system and method is disclosed. The disclosed product relates to the manufacture of metallic material product (MMP) having a thermal expansion coefficient (TEC) in a predetermined range. The disclosed system and method provides for a first material deformation (FMD) of the MMP that comprises at least some of a first material phase (FMP) wherein the FMP comprises martensite randomly oriented and a first thermal expansion coefficient (FTC). In response to the FMD at least some of the FMP is oriented in at least one predetermined orientation. Subsequent to deformation, the MMP comprises a second thermal expansion coefficient (STC) that is within a predetermined range and wherein the thermal expansion of the MMP is in at least one predetermined direction. The MMP may be comprised of a second material phase (SMP) that may or may not transform to the FMP in response to the FMD.

Monroe, James Alan↗

Controlled thermal coefficient product system and method

A controlled thermal coefficient product manufacturing system and method is disclosed. The disclosed product relates to the manufacture of metallic material product (MMP) having a thermal expansion coefficient (TEC) in a predetermined range. The disclosed system and method provides for a first material deformation (FMD) of the MMP that comprises at least some of a first material phase (FMP) wherein the FMP comprises martensite randomly oriented and a first thermal expansion coefficient (FTC). In response to the FMD at least some of the FMP is oriented in at least one predetermined orientation. Subsequent to deformation, the MMP comprises a second thermal expansion coefficient (STC) that is within a predetermined range and wherein the thermal expansion of the MMP is in at least one predetermined direction. The MMP may be comprised of a second material phase (SMP) that may or may not transform to the FMP in response to the FMD.

Monroe, James Alan↗

Phase Inversion: Inferring Solar Subphotospheric Flow and Other Asphericity from the Distortion of Acoustic Waves

A method is proposed for analyzing an almost monochromatic train of waves propagating in a single direction in an inhomogeneous medium that is not otherwise changing in time. An effective phase is defined in terms of the Hilbert transform of the wave function, which is related, via the JWKB approximation, to the spatial variation of the background state against which the wave is propagating. The contaminating effect of interference between the truly monochromatic components of the train is eliminated using its propagation properties. Measurement errors, provided they are uncorrelated, are manifest as rapidly varying noise; although that noise can dominate the raw phase-processed signal, it can largely be removed by low-pass filtering. The intended purpose of the analysis is to determine the distortion of solar oscillations induced by horizontal structural variation and material flow. It should be possible to apply the method directly to sectoral modes. The horizontal phase distortion provides a measure of longitudinally averaged properties of the Sun in the vicinity of the equator, averaged also in radius down to the depth to which the modes penetrate. By combining such averages from different modes, the two-dimensional variation can be inferred by standard inversion techniques. After taking due account of horizontal refraction, it should be possible to apply the technique also to locally sectoral modes that propagate obliquely to the equator and thereby build a network of lateral averages at each radius, from which the full three-dimensional structure of the Sun can, in principle, be determined as an inverse Radon transform.

Gough, Douglas↗

Temperature-Dependent Reaction Pathways in FeS 2 : Reversibility and the Electrochemical Formation of Fe 3 S 4

The present study has used a variety of characterization techniques to determine the products and reaction pathways involved in the rechargeable Li–FeS 2 system. We revisit both the initial lithiation and subsequent cycling of FeS 2 employing an ionic liquid electrolyte to investigate the intermediate and final charge products formed under varying thermal conditions (room temperature to 100 °C). The detection of Li 2 S and hexagonal FeS as the intermediate phases in the initial lithiation and the electrochemical formation of greigite, Fe 3 S 4 , as a charge product in the rechargeable reaction differ significantly from previous reports. The conditions for Fe 3 S 4 formation are shown to be dependent on both the temperature (~60 °C) and the availability of sulfur to drive a FeS to Fe 3 S 4 transformation. Upon further cycling, Fe 3 S 4 transforms to a lower sulfur content iron sulfide phase, a process which coincides with the loss of sulfur based on the new reaction pathways established in this work. The connection between sulfur loss, capacity fade, and charge product composition highlights the critical need to retain sulfur in the active material upon cycling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Indications of flat bands driving the δ to α volume collapse of plutonium

On cooling from the melt, plutonium (Pu) undergoes a series of structural transformations accompanied by a ≈ 28% reduction in volume from its δ phase to its α phase at low temperatures. While Pu’s partially filled 5f -electron shells are known to be involved, their precise role in the transformations has remained unclear. By using calorimetry measurements on α-Pu and gallium-stabilized δ-Pu combined with resonant ultrasound and X-ray scattering data to account for the anomalously large softening of the lattice with temperature, we show here that the difference in electronic entropy between the α and δ phases dominates over the difference in phonon entropy. Rather than finding an electronic specific heat characteristic of broad $f$-electron bands in α-Pu, as might be expected to occur within a Kondo collapsed phase in analogy with cerium, we find it to be indicative of flatter subbands. An important role played by Pu’s 5$f$ electrons in the formation of its larger unit cell α phase comprising inequivalent lattice sites and varying bond lengths is therefore suggested.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Plasma and X-ray radiation-induced damage mechanisms in a tungsten heavy alloy

Tungsten-based materials are among the main candidate plasma-facing materials for future fusion reactors where extreme conditions of thermomechanical stresses, radiation, and energetic particles must be withstood. Here a hybrid X-pinch platform combined with a pulsed power machine was used to study damage mechanisms in 90W–4Cu–6Ni tungsten heavy alloy as a result of exposure to high energy density plasma, X-ray radiation, and the resulting thermal shock. It was found that the plasma-facing surface of the material undergoes severe melting and ablation with the extent of ablation being higher in the Cu–Ni phase than the W particles. Rapid melting and solidification transform the W particles into fine dendrite morphologies embedded in the Cu–Ni solid solution. Cracking was also observed in the subsurface layers at the interfaces between the W particles and the Cu-rich phase of the Cu–Ni matrix. X-ray radiation, on the other hand, cause slight melting on the surface without significant ablation and no cracking.

36 MATERIALS SCIENCE↗