Examining the Influence of Silver(I) Ion Coordination Environment in Ionic Liquids on Olefin–Paraffin Separations using Inverse Gas Chromatography
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Tryon-Tasson, Nicholas↗
SEARCH · Engineering Papers
Results for “pressure points”
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Search for 3D topological superconductors using laser-based spectroscopy (Final Technical Report)
The three-dimensional topological superconductor (3D TSC) is a novel quantum phase of matter that is predicted to exhibit exotic thermal and electrical properties, which may serve applications ranging from precision thermal management and sensing technologies to fault-tolerant quantum information processing. Over the past decade, there has been an intensive effort to realize 1D and 2D TSCs by artificially engineering them from combinations of already existing materials. For example, coupling conventional superconductors to spin-orbit coupled 1D nanowires or to 2D topological insulator surfaces by the proximity effect provides a route to realizing 1D and 2D TSCs respectively. However no artificial engineering strategy is available for a 3D TSC. Therefore, current searches are limited to intrinsically superconducting compounds whose topological properties are difficult to predict. The overarching goal of this project was to realize and to identify 3D TSCs in bulk single crystals using novel laser-based spectroscopic techniques. One major thrust was to develop ultralow temperature and ultra-high-resolution angle-resolved photoemission spectroscopy (ARPES) to directly measure the dispersion of Majorana excitations that are predicted to exist on the surfaces of 3D TSCs. Another major thrust was to develop a rational route to realize 3D TSCs by identifying their precursor phases. It is theoretically proposed that the critical fluctuations of certain ordered electronic phases can mediate Cooper pairing in odd-parity channels and lead to topological superconductivity. Therefore, 3D TSCs may potentially emerge upon suppressing these inversion symmetry broken precursor phases to a critical point with external perturbations such as pressure, strain or even light. To test this hypothesis, we studied candidate materials using a suite of symmetry-sensitive optical probes including rotational anisotropy optical second harmonic generation (RA-SHG) and time-resolved coherent phonon spectroscopy, all operable under high-pressure and low temperature environments.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Electronic structure of the honeycomb iridate Cu 2 IrO 3 at high pressure
Cu 2 IrO 3 has attracted recent interest due to its proximity to the Kitaev quantum spin liquid state and the complex structural response observed at high pressures. We use x-ray spectroscopy and scattering as well as electrical transport techniques to unveil the electronic structure of Cu 2 IrO 3 at ambient and high pressures. Despite featuring a Ir 4+ J eff = 1/2 state at ambient pressure, Ir L 3 -edge resonant inelastic x-ray scattering reveals broadened electronic excitations that point to the importance of Ir 5d-Cu 3d interaction. High pressure first drives an Ir-Ir dimer state with collapsed < L · S > and < L z >/< S z >, signaling the formation of 5d molecular orbitals. A novel Cu → Ir charge transfer is observed above 30 GPa at low temperatures, leading to an approximate Ir 3+ and Cu 1.5+ valence, with persistent insulating electrical transport seemingly driven by charge segregation of Cu 1+ /Cu 2+ ions into distinct sites. Concomitant x-ray spectroscopy and diffraction measurements through different thermodynamic paths demonstrate a strong electron-lattice coupling, with J eff = 1/2 and Ir 3+ /Cu 1.5+ electronic states occurring only in phases 1 and 5, respectively. Remarkably, the charge-transfer state can only be reached if Cu 2 IrO 3 is pressurized at low temperature, suggesting that phonons play an important role in the inhibiting this phase. Furthermore, these results point to the choice of thermodynamic path across interplanar collapse transition as a key parameter to access novel states in intercalated iridates.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Iodine speciation in basaltic melts at depth
The speciation of iodine in basalts has been investigated by combining in situ X-ray diffraction at high pressures and temperatures up to 4.9 GPa and 1600 °C, and Raman spectroscopy on recovered high pressure glasses at ambient conditions. Both methods point to iodine being oxidized in basalts, whether molten or quenched as glasses. Observed interatomic distances and Raman vibrational modes are consistent with iodine being dissolved as complex iodate groups alike polyiodates or periodates, not as IO$^-_3$ groups. Iodine speciation in basalts therefore seems to reflect a trend amongst halogens, with lighter chlorine bonding to network modifying cations, and bromine changing affinity from network modifying cations to oxygen anions under pressure. In the absence of a fluid aqueous phase, iodine could thus reach the Earth’s surface in basaltic magmas as an oxide, not as a reduced species.
58 GEOSCIENCES↗
Integrated Simulation of Weld Residual Stress Evolution and Crack Propagation Using XFEM
Nuclear power plant components operate in environments that promote multiple degradation mecha- nisms, several of which involve crack initiation and growth. An ongoing effort in the U.S. Department of Energy’s Nuclear Energy Advanced Modeling and Simulation (NEAMS) program is developing a general capability within the Multiphysics Object Oriented Simulation Environment (MOOSE) framework for simulating three-dimensional crack growth under a range of driving conditions, including fatigue, stress corrosion cracking (SCC), brittle fracture, and stress-relaxation cracking. This report demonstrates an end-to-end workflow that uses this capability to model weld-residual-stress-driven SCC in the J-groove weld of a pressurized-water reactor control rod drive mechanism penetration in the vessel head. The workflow consists of a thermomechanical welding simulation with temperature-dependent plasticity, followed by cooldown to ambient conditions, and a restart of the simulation using the MOOSE extended finite element method (XFEM) module to propagate a three-dimensional crack through the residual stress field. New welding capabilities were developed to properly initialize newly activated elements in the weld region, and robustness improvements were made to the mesh-based algorithm for defining cutting planes in the 3D XFEM algorithm, allowing it to handle complex crack fronts and stress fields. Together these advances allowed the simulated SCC crack to grow from an initial elliptical flaw in the weld, across the weld, through the tube wall, and almost to the triple point (where the weld, tube, and reactor pressure vessel head intersect) over roughly 36 years of simulated service. These results demonstrate a workflow that can be extended to fully three-dimensional welding simulations and more complex crack interaction problems.
42 - ENGINEERING↗
Large-Eddy Simulation Study of Flow and Combustion Dynamics in a Full-Scale Hydrogen–Air Rotating Detonation Combustor-Stator Integrated System
In the present work, a first-of-its-kind three-dimensional (3D) large-eddy simulation (LES) study is conducted to numerically investigate the combustion dynamics as well as aero-thermal phenomena in a full-scale nonpremixed hydrogen–air rotating detonation engine (RDE) (with a diverging-shaped lower-end wall), when integrated with nozzle guide vanes (NGV) acting as the turbine stator. The wall-modeled LES framework incorporates hydrogen–air detailed chemical kinetics and adaptive mesh refinement (AMR). A comparative analysis is carried out for two operating conditions with different fuel/air mass flow rates but global equivalence ratio of unity, and considering RDE configurations without and with stator. The LES model is validated against available experimental data for the low mass flux condition with respect to detonation wave speed/height, wave dynamics, and axial static pressure distribution. Numerical results indicate significant deflagrative combustion occurring in the fill region near the inner wall due to formation of recirculation zones in the injection near-field driven by the backward facing step. The leading detonation wave is found to be trailed by an azimuthal reflected-shock combustion (ARSC) wave, consistent with experimental observations, which consumes unburned vitiated reactants that leak through the main detonation wave. The main detonation wave characteristics, such as detonation wave speed/height and combustion efficiency, do not change appreciably with the presence of NGV. A novel combustion diagnostic technique based on chemical explosive mode analysis (CEMA) is employed to quantify the fraction of heat release occurring in the detonative mode versus deflagrative mode for the simulated conditions. The exit flow is found to be nearly fully subsonic and supersonic for the low and high mass flux conditions, respectively. Further analysis of the exit flow profiles shows that the presence of NGV renders the flow more axial and significantly impacts the exit Mach number and total pressure, while the total temperature shows negligible change. In addition, the low mass flux operating point, despite exhibiting more deflagrative losses within the combustor, yields overall lower pressure drop from plenum to exhaust, which is mainly attributed to lower pressure drop across the injectors. Lastly, the rotating detonation engine-nozzle guide vanes (RDE-NGV) configuration exhibits higher total pressure loss compared to rotating detonation engine (RDE) without stator across both the mass flux conditions. In conclusion, this study extends the state-of-the-art in numerical modeling of pressure gain combustion (PGC) systems by demonstrating high-fidelity 3D reacting LES of full-scale RDE-NGV systems relevant to RDE-turbine integration for stationary power generation.
Combustion↗
NPFTURBULENCE: Fast Response Temperature by Airborne Measurements
The original data were collected during the field campaign of the “Turbulent layers promoting New Particle Formation” experiment (NPFTURBULENCE; https://www.arm.gov/research/campaigns/aaf2024npfturbulence; https://www.arm.gov/publications/programdocs/doe-sc-arm-25-004.pdf ) over the Atmospheric Radiation Measurement (ARM) Southern Great Plains (SGP) Atmospheric Observatory (https://www.arm.gov/capabilities/observatories/sgp ) in north-central Oklahoma. The ARM Aerial Facility ArcticShark uncrewed aerial system (UAS, https://www.arm.gov/capabilities/observatories/aaf/uas) was based at Blackwell–Tonkawa Municipal Airport (IATA: BWL, ICAO: KBKN, FAA LID: BKN, 36.74475° N, 97.34918° W, 313.9 m MSL), for the field campaign from May 5 through May 29, 2024. The ArcticShark UAS performed 11 flights, including 10 research flights over the Central Facility of the ARM SGP to measure atmospheric state, turbulence, surface IR temperature and imagery, aerosol number concentration and size distribution. The current dataset presents fast response temperature in the atmospheric boundary layer and lower free troposphere measured on the airborne platform throughout the field campaign. The primary instruments used to create the current dataset were the fine wire thermocouple probe, Pitot-static system (part of the UAS control), and infrared gas analyzer sensor for H2O and CO2 (LI-840A). All parameters used in the temperature calculations (static and dynamic pressure, absolute humidity in form of dew point temperature) were included in the data set. For user convenience, one additional parameter was also included: the type of flight flag (level, up, down, turn, and combination of thereof).
Air temperature↗
A computational Tool for Thermodynamic Properties of Aqueous Species at HTHP
This computational tool provides the standard Gibbs energy of formation for aqueous species, the dielectric constant and ionization constant of water, over a wide range of temperatures, pressures, and densities both above and below the critical point of water.
Computational Tool↗
Isostructural electronic transition in MoS 2 probed by solid-state high-harmonic generation spectroscopy
Studying materials under extreme pressure in diamond anvil cells (DACs) is key to discovering emergent states of matter, yet no method currently allows the direct measurement of the electronic structure in this environment. Solid-state high-harmonic generation (sHHG) offers a unique all-optical window into the electronic structure of materials. We demonstrate sHHG spectroscopy inside a DAC by probing 2H-MoS 2 , up to 30 GPa, revealing a pressure-induced crossover of the lowest direct bandgap from the K-point to the Γ-point. This transition manifests as a sharp minimum in harmonic intensity and a 30° rotation of the sHHG polarization anisotropy, despite the absence of a structural phase change. First-principles simulations attribute these features to interference between competing excitation pathways at distinct points in the Brillouin zone. Our results establish sHHG as a sensitive probe of electronic transitions at high pressure, enabling access to quantum phenomena that evade detection by conventional techniques.
Nebgen, Bailey R. [University of California, Berke↗
High-Pressure Melting Experiments of Fe 3 C and a Thermodynamic Model of Fe-C Liquids for the Earth's Core
Melting experiments of Fe 3 C were conducted to 85 GPa in laser-heated diamond anvil cells with in situ X-ray diffraction and post-experiment textural observation. From the determined pressure-temperature conditions of the melting curve for Fe 3 C, together with literature data on the melting point of diamond and eutectic point of the system Fe-Fe 3 C/Fe 7 C 3 under high pressures, we established a self-consistent thermodynamic model for high-pressure melting of the system Fe-C including the mixing parameters for liquids. The results show that mixing of Fe and C liquids is negatively nonideal from 1 bar to the pressure at the center of the Earth. The departure from ideal mixing becomes progressively larger with increasing pressure, which leads to greatly stabilized liquids under core pressures. The modeled carbon content in eutectic melts under core pressures is 3.3–4.4 wt%. From the Gibbs free energy, we derived an internally consistent parameters for Fe-C outer cores which included the crystallizing points at their bottoms, isentropic thermal profiles, and densities and longitudinal seismic wave speeds (Vp). While the addition of carbon in excess of the eutectic melt composition effectively reduces the density of iron liquid, the Vp of iron liquid is not greatly changed. Therefore, the low density and high Vp of PREM relative to pure iron cannot be reconciled by an Fe-C liquid. Therefore, the Earth's core cannot be approximated by the system Fe-C and should include another light element.
58 GEOSCIENCES↗
Interactions of laser-driven tin ejecta microjets over phase transition boundaries
Ejecta microjets offer an experimental methodology to study high-speed particle laden-flow interactions, as microjets consist of millions of particulates traveling at velocities of several kilometers per second and are easily generated by most common shock drives. Previous experiments on the OMEGA Extended Performance laser found that collisions between two counter-propagating laser-driven tin ejecta microjets varied as a function of drive pressure; jets generated near shock pressures of 10 GPa passed through each other without interacting, whereas jets generated at shock pressures of over 100 GPa interacted strongly, forming a cloud around the center interaction point. In this paper, we present a more systematic scan of tin ejecta microjet collisions over intermediate pressure regimes to identify how and at what shock pressure interaction behavior onsets. Radiographs of interacting microjets at five different laser drive energies qualitatively demonstrate that interaction behavior onsets slowly as a function of laser drive energy. Quantitative mass and density metrics from each radiograph provide trends on jet characteristics and collisional mass dispersion. It is observed that jetting mass, jet densities, and mass dispersion increase with increasing drive pressures and that the increased jet density at the higher drive energies may account for the increased mass dispersion. This work provides an important step in the understanding of tin ejecta microjet collisions and paves the way for future studies on the physics dominating high-speed particle-laden flow interactions.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Power Analysis of an ePump Applied to the Linear Functions of an Agricultural Planter
Like many other industries, the agricultural industry has recently ex-perienced pressure to reduce vehicle emissions while improving productivity. Electric actuation is perceived as a viable solution to replace or augment hydrau-lic and mechanical actuation. However, electrification presents challenges with regards to linear functions, where hydraulic actuators have advantages in terms of compactness, tolerance to contamination and resistance to shocks. A combined electro-hydraulic actuation architecture can leverage the benefits of both electric and hydraulic actuation, while reducing the drawbacks of both approaches. This work investigates the potential of a centralized electric driven pump (ePump) system powering the pressure-controlled linear functions of an agricul-tural planter, with the goal of improving the operating point of the main supply pump. In this application, the rotary functions are hydraulically actuated, alt-hough such a solution could be applied also to electric rotary actuation. This is accomplished by setting the ePump to boost the pressure supplied by the tractor to the level required by the linear functions. An accumulator is used to stabilize the flow requirements of the linear functions, and control the pressure supplied to the actuators. Two control schemes are proposed for the regulation of the ac-cumulator pressure, one favoring an efficient operating point for the ePump, the other favoring stable steady state operation. A simulation model of the baseline system and proposed system is developed and validated using experimental data from a full-scale machine. Using the vali-dated simulation, both control architectures are then evaluated for improvement in system power consumption and dynamic requirements on the ePump to assess their effectiveness. Both systems demonstrate significant improvement in power consumption over the baseline system, with the best solution improving effi-ciency by 64%.
24 POWER TRANSMISSION AND DISTRIBUTION↗
Equation of State for the Thermodynamic Properties of Trans-1,2-dichloroethene [R-1130(E)]
We present an empirical equation of state in terms of the Helmholtz energy for trans-1,2-dichloroethene [R-1130(E)]. The range of validity is from the triple-point temperature, 223.31 K to 525 K with pressures up to 30 MPa. It may be used to calculate all thermodynamic properties in the fluid phase, including liquid, gas, and supercritical regions. Comparisons are given with existing literature data and estimated uncertainties are provided. In addition, checks were made for correct extrapolation behavior so that the equation behaves in a physically realistic manner when used outside of its range of validity, enabling its use in mixture models. The estimated uncertainties (at a k = 2 or 95 % level of confidence) are based on comparisons with critically assessed data and are 0.25 % for vapor pressure for temperatures in the range 300 K < T < 454 K, rising to 1.5 % as the temperature decreases from 300 K to 265 K. For density in the liquid phase the estimated uncertainty is 0.14 % for temperatures 270 K < T < 410 K and for pressures up to 30 MPa. For the vapor phase the estimated uncertainty in density is 3 %. The uncertainty for liquid-phase heat capacity is 1 % at atmospheric pressure over the temperature range 268 K < T < 309 K, and the uncertainty for the speed of sound in the liquid phase is 0.25 % for temperatures 230 K < T < 420 K and for pressures up to 30 MPa. The uncertainties are larger outside of these specified ranges and in the critical region.
1,2-Dichloroethene↗
Simulations of Heat Transfer Using Tight-Fitting Twisted Tape Inserts for First Wall Cooling in Molten Salt Breeder Blankets
One of the major components in fusion energy systems is the fusion blanket, which has a vacuum vessel to contain the plasma. As part of the fusion blanket/vacuum vessel, the first wall and plasma-facing components require sufficient cooling to prevent material degradation during operation from the superheated plasma. Most fusion blanket concepts involve first wall and divertor coolant channels with heat transfer enhancements (HTEs) that are intended to withstand the incident high heat fluxes of 1 to 5 MW/m 2 . Twisted tape inserts are a proposed HTE that have been investigated previously for first wall cooling and monoblock divertor cooling channels and in other nonfusion heat transfer components. By inserting twisted tapes into straight pipes, the amount of turbulence in the system can be increased at lower Reynolds numbers by swirling the flow. This results in better heat transfer characteristics with marginal increases in frictional pressure losses. In particular, simulations of high-Prandtl-number fluids such as the proposed molten salt FLiBe in twisted tapes, which is prototypic to liquid immersion blankets, have not been previously explored. Here, in this study, we simulate various Prandtl numbers in pipes with twisted tape inserts using large eddy simulations to determine the effects of increasing Prandtl numbers on heat transfer performance. The quantities of particular interest are the Nusselt number and the friction factor, which were recovered using data reduction techniques to determine impacts on heat transfer and pressure losses. This work serves as a starting point for determining the feasibility of twisted tape inserts for liquid immersion blanket concepts.
LES↗
Operation of helium sub-atmospheric multistage cryogenic centrifugal compressor trains: Part 2 – Transient modeling and pump-down path selection
Low-pressure conditions required for operation of helium cryogenic systems below the normal boiling point (i.e. 4.2 K) are established through a transient process, commonly referred to as ‘pump-down’. This process is defined as the transition from pressures above atmospheric conditions to the saturation pressure which corresponds to a specified operational temperature. The FRIB 2 K system consists of five cryogenic centrifugal compressors which are operated in series. Historically, the pump-down process path has been established through empirical methods and system operator experience. Investigation into the pump-down process at FRIB aimed to develop a pump-down methodology which relies on theoretical model predictions rather than empirically developed process paths. Ensuring stable operation during the pump-down process involved application of a centrifugal compressor performance prediction model, which is described in Part 1 of this paper. Compressor performance maps can be directly used to evaluate the stability of a selected pump-down path and anticipate the overall reliability of the selected path. In conjunction with the compressor performance maps, a system pressure model was developed to estimate the transient pressure response during the pump-down process. Lastly, an explicit equation was developed to establish a mass flow rate profile for the pump-down process. Implementation of the presented methodology (including the developed models) allows for the system operator to determine a continuous pump-down path which maintains compressor stability while conforming to overall system capabilities. Altogether, the methodology presented has resulted in simplification of transient pump-down operations and increased the reliability, stability and efficiency of the pump-down process.
Compressor train control↗
Ion diffusion retarded by diverging chemical susceptibility
Abstract For first-order phase transitions, the second derivatives of Gibbs free energy (specific heat and compressibility) diverge at the transition point, resulting in an effect known as super-elasticity along the pressure axis, or super-thermicity along the temperature axis. Here we report a chemical analogy of these singularity effects along the atomic doping axis, where the second derivative of Gibbs free energy (chemical susceptibility) diverges at the transition point, leading to an anomalously high energy barrier for dopant diffusion in co-existing phases, an effect we coin as super-susceptibility. The effect is realized in hydrogen diffusion in vanadium dioxide (VO 2 ) with a metal-insulator transition (MIT). We show that hydrogen faces three times higher energy barrier and over one order of magnitude lower diffusivity when it diffuses across a metal-insulator domain wall in VO 2 . The additional energy barrier is attributed to a volumetric energy penalty that the diffusers need to pay for the reduction of latent heat. The super-susceptibility and resultant retarded atomic diffusion are expected to exist universally in all phase transformations where the transformation temperature is coupled to chemical composition, and inspires new ways to engineer dopant diffusion in phase-coexisting material systems.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Neural Network‐Based Methods for Ocean Surface Wave Measurement Using Submarine Distributed Acoustic Sensing (DAS)
Two new data-driven models for estimating ocean surface waves from distributed acoustic sensing (DAS) submarine cable strain rate are developed using supervised machine learning on a 10-day data set collected offshore of Oliktok Point, Alaska. The new models were trained on target data from seafloor pressure moorings at three sites spaced evenly along 27.1 km of cable and were benchmarked against an empirical transfer function method previously used to estimate waves from DAS. A model which uses convolutional neural networks to transform 2-km frequency-wavenumber strain spectra to seafloor pressure spectra outperforms the benchmark in wave height prediction (RMSE of 0.15 vs. 0.41 m) and period prediction (0.29 vs. 0.37 s) when evaluated on a held-out test data set. When applied to a DAS data set collected on the same cable 2 years prior, the CNN-based model maintained similar significant wave height performance (RMSE = 0.23 m) relative to available satellite altimetry data. A two-hidden-layer, fully connected neural network which transforms 1-D strain spectra to seafloor pressure spectra also outperforms the benchmark in wave height prediction (RMSE of 0.19 vs. 0.41 m), but does not generalize as well to the prior data. Regression-based machine learning is useful for estimating waves from DAS data when the pressure-strain relationship varies temporally and spatially across different wave conditions. Models can be applied to DAS data to measure waves with higher spatial resolution and longer temporal coverage than traditional methods, which often measure waves only at a single point.
Davis, Jacob R. [Univ. of Washington, Seattle, WA ↗
A regularized-interface method as a unified formulation for simulations of high-pressure multiphase flows
The injection of multi-species fluids into high-pressure and high-temperature environments beyond the species' critical points is commonly found in engineering applications. At these conditions, for immiscible species, both subcritical interfacial dynamics and supercritical mixing can coexist due to variations in temperature around the mixture critical point. The modeling of these complex transcritical phenomena for large-scale configurations is so far not possible. To address this issue, we propose the Regularized-Interface Method (RIM) as a unified formulation that can describe both sub- and supercritical processes as well as the transition between them. The proposed method is derived via filtering of the nanoscale interface-resolving formulation based on van der Waals' linear gradient theory. Thus, this approach allows for the consistent modeling of interfacial dynamics that vanishes at supercritical conditions, while significantly reducing the temporal and spatial resolution constraints of the original nanoscale formulation. The resulting RIM formulation is examined in interface-capturing simulations of sub-, trans-, and supercritical fuel injection processes, involving droplets and jets. Furthermore, these results highlight the importance of resolving spatio-temporal transitions from subcritical interfacial dynamics to supercritical mixing in high-pressure multiphase simulations, in contrast to commonly employed diffused-interface methods, where interfacial dynamics are often neglected.
Interface capturing↗