Control of the thermodynamic state of space- stored cryogenic fluids by jet mixing
Jet mixing control of thermodynamic state of space stored cryogenic fluids, minimizing mass penalties resulting from equilibrium departures
Poth, L. J.↗
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Crystal Chemistry and Thermodynamics of HREE (Er, Yb) Mixing in a Xenotime Solid Solution
Rare earth elements (REEs), the 15 naturally occurring lanthanides plus yttrium and scandium, are ubiquitously used in modern life as they are critical components of many advanced devices and technologies. However, the demand for REEs is not equal, with the heavy rare earth elements (HREEs) having a higher demand. Xenotime (HREEPO 4 ) is an important HREE ore mineral and globally is an economical source of HREE. Most of the crystallographic and thermodynamic properties of xenotime endmembers have been elucidated by calorimetric, solubility, and high-pressure studies. Yet, in natural systems, endmembers are rarely encountered, and instead, REE solid solutions are more commonly observed. Here, we characterize the crystal chemistry, thermodynamics of HREE mixing, and high-temperature material behaviors and thermochemistry of a synthetic erbium (Er)-ytterbium (Yb) binary xenotime solid solution (Er (x) Yb (1-x) PO 4 ) using a suite of experimental techniques, including X-ray fluorescence spectroscopy, synchrotron X-ray powder diffraction implemented with Rietveld analysis, Fourier transform infrared spectroscopy coupled with attenuated total reflectance, Raman spectroscopy, thermogravimetric analysis coupled with differential scanning calorimetry, and high-temperature oxide melt drop solution calorimetry. Our results shed light on the formation of natural xenotimes and lay the foundation for their industrial applications as thermal coating materials.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Mean oscillation amplitudes, thermodynamic functions, and molecular polarizabilities of mixed phosphorus halides of the type PX sub 2 Y
Mean oscillation amplitudes, thermodynamic functions and molecular polarizabilities of mixed phosphorus halides
Durig, J. R.↗
Inviscid spatial stability of a compressible mixing layer. Part 3: Effect of thermodynamics
The results of a comprehensive comparative study of the inviscid spatial stability of a parallel compressible mixing layer using various models for the mean flow are reported. The models are: (1) the hyperbolic tangent profile for the mean speed and the Crocco relation for the mean temperature, with the Chapman viscosity-temperature relation and a Prandtl number of one; (2) the Lock profile for the mean speed and the Crocco relation for the mean temperature, with the Chapman viscosity-temperature relation and a Prandtl number of one; and (3) the similarity solution for the coupled velocity and temperature equations using the Sutherland viscosity temperature relation and arbitrary but constant Prandtl number. The purpose was to determine the sensitivity of the stability characteristics of the compressible mixing layer to the assumed thermodynamic properties of the fluid. It is shown that the quantative features of the stability characteristics are quite similiar for all models but that there are quantitative differences resulting from the difference in the thermodynamic models. In particular, it is shown that the stability characteristics are sensitive to the value of the Prandtl number.
Jackson, T. L.↗
Toward Better Modeling of Supercritical Turbulent Mixing
study was done as part of an effort to develop computational models representing turbulent mixing under thermodynamic supercritical (here, high pressure) conditions. The question was whether the large-eddy simulation (LES) approach, developed previously for atmospheric-pressure compressible-perfect-gas and incompressible flows, can be extended to real-gas non-ideal (including supercritical) fluid mixtures. [In LES, the governing equations are approximated such that the flow field is spatially filtered and subgrid-scale (SGS) phenomena are represented by models.] The study included analyses of results from direct numerical simulation (DNS) of several such mixing layers based on the Navier-Stokes, total-energy, and conservation- of-chemical-species governing equations. Comparison of LES and DNS results revealed the need to augment the atmospheric- pressure LES equations with additional SGS momentum and energy terms. These new terms are the direct result of high-density-gradient-magnitude regions found in the DNS and observed experimentally under fully turbulent flow conditions. A model has been derived for the new term in the momentum equation and was found to perform well at small filter size but to deteriorate with increasing filter size. Several alternative models were derived for the new SGS term in the energy equation that would need further investigations to determine if they are too computationally intensive in LES.
Selle, Laurent↗
Experimental and computational investigation into the hydrodynamics and chemical dynamics of laser ablation aluminum plasmas
Laser ablation plasma chemistry is governed by a complex interplay between hydrodynamic plasma-gas mixing processes, thermodynamics, and rapid high-temperature chemical reactions. Here, in this work, we investigate the gas-phase oxidation chemistry of ns-laser ablation aluminum plasmas in air using optical spectroscopy combined with advanced multi-physics modeling. Experimental measurements demonstrate the formation of AlO in the plasma plume as early as 1 μs while computational results reveal that several Al x O y species are distributed in the periphery of the plume at even earlier times (<20 ns) in the presence of large temperature gradients and strong shockwaves. Interactions with the ablation crater during rapid plume expansion are shown to initiate vortex formation, followed by mixing dynamics that work to pull AlO into the vortices to react with gas-phase Al to form Al 2 O. Oxygen and several aluminum oxides are simultaneously pulled up through the stem of the fireball, encouraging further intermixing between reacting species and enhanced molecular formation. This work concludes that chemical dynamics in laser ablation plasmas is driven by diffusion processes, concentration gradients, and plume hydrodynamics while strong shockwaves generated during laser ablation do not impede chemical reactions.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
A Top-Down Strategy to Engineer ActiveLayer Morphology for Highly Efficient and Stable All-Polymer Solar Cells
A major challenge hindering the further development of all-polymer solar cells (all-PSCs) employing polymerized small-molecule acceptors is the relatively low fill factor (FF) due to the difficulty in controlling the active-layer morphology. The issues typically arise from oversized phase separation resulting from the thermodynamically unfavorable mixing between two macromolecular species, and disordered molecular orientation/packing of highly anisotropic polymer chains. Herein, a facile top-down controlling strategy to engineer the morphology of all-polymer blends is developed by leveraging the layer-by-layer (LBL) deposition. Optimal intermixing of polymer components can be achieved in the two-step process by tuning the bottom-layer polymer swelling during top-layer deposition. Consequently, both the molecular orientation/packing of the bottom layer and the molecular ordering of the top layer can be optimized with a suitable top-layer processing solvent. A favorable morphology with gradient vertical composition distribution for efficient charge transport and extraction is therefore realized, affording a high all-PSC efficiency of 17.0% with a FF of 76.1%. The derived devices also possess excellent long-term thermal stability and can retain >90% of their initial efficiencies after being annealed at 65 °C for 1300 h. In conclusion, these results validate the distinct advantages of employing an LBL processing protocol to fabricate high-performance all-PSCs.
14 SOLAR ENERGY↗
Hard-Sphere Mixture Thermodynamics Are Necessary to Capture Mixed Cation Effects in CO2 to CO Electroreduction
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Chemistry↗
Miscibility and Cocrystallization in Ethylene–Vinyl Alcohol Copolymer Blends
The compatibility among different ethylene−vinyl alcohol (EVOH) copolymer grades plays a crucial role in determining how easily they can be recycled when present together in a mixed waste stream. In this work, melt miscibility and cocrystallization in 50/50 wt/wt binary blends of EVOH copolymers with differing ethylene content were studied. Blends with up to a 21 mol % difference in composition were analyzed. Thin films of miscible blends appeared homogeneous in the melt as observed under an optical microscope, whereas AFM height images showed that immiscible blends underwent surface roughening due to phase separation. For copolymers with modest composition differences, the blend behaved as a single component, showing single, narrow melting and crystallization peaks in DSC thermograms, indicating cocrystallization at the level of crystal stems. Interestingly, even phase-separated blends demonstrated partial cocrystallization due to partial miscibility of the components in the molten phase-separated domains. The extent of cocrystallization is governed by the difference in freezing points of the components; rapid cooling increased cocrystallization in the blends. The maximum compositional difference allowed for miscibility is not constant but depends on the blend’s average comonomer content, in agreement with the “miscibility window” calculated from literature pressure−volume−temperature behavior for the individual EVOH copolymers and regular mixing theory. This study helps illuminate the effect of copolymer composition on miscibility, as well as cocrystallization behavior in blends of random copolymers with cocrystallizable units.
Cocrystallization↗
EF-Hand Battle Royale: Hetero-ion Complexation in Lanmodulin
The lanmodulin (LanM) protein has emerged as an effective means for rare earth element (REE) extraction and separation from complex feedstocks without the use of organic solvents. Whereas the binding of LanM to individual REEs has been well characterized, little is known about the thermodynamics of mixed metal binding complexes (i.e., heterogeneous ion complexes), which limits the ability to accurately predict separation performance for a given metal ion mixture. In this paper, we employ the law of mass action to establish a theory of perfect cooperativity for LanM-REE complexation at the two highest-affinity binding sites. The theory is then used to derive an equation that explains the nonintuitive REE binding behavior of LanM, where separation factors for binary pairs of ions vary widely based on the ratio of ions in the aqueous phase, a phenomenon that is distinct from single-ion-binding chemical chelators. We then experimentally validate this theory and perform the first quantitative characterization of LanM complexation with heterogeneous ion pairs using resin-immobilized LanM. Importantly, the resulting homogeneous and heterogeneous constants enable accurate prediction of the equilibrium state of LanM in the presence of mixtures of up to 10 REEs, confirming that the perfect cooperativity model is an accurate mechanistic description of REE complexation by LanM. We further employ the model to simulate separation performance over a range of homogeneous and heterogeneous binding constants, revealing important insights into how mixed binding differentially impacts REE separations based on the relative positioning of the ion pairs within the lanthanide series. In addition to informing REE separation process optimization, these results provide mathematical and experimental insight into competition dynamics in other ubiquitous and medically relevant, cooperative binding proteins, such as calmodulin.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
In Situ Thermodynamics and Kinetics of Mixed-Valence Inorganic Crystal Formation
We have found that the established methods to discover and produce earth-abundant iron-containing active layers are very inefficient. The prospective new material iron silicon sulfide, Fe 2 SiS 4 , was previously only synthesized by slow reactions of metallic iron, silicon, and sulfur powders, resulting in poor yield. We found that using an ordered iron-silicon alloy as a feedstock results in a much faster reaction at a lower temperature. We could track this reaction using our unique in-situ X-ray diffractometer, which allows us to heat our encapsulated material up to 1000°C while providing a simultaneous picture of how the atoms in the structure rearrange. We are using this powerful new technique to search for new active layers and optimize their formation by creative use of more complex reagents. Our key accomplishments are mechanisms for improving synthesis, and new materials that result from them. We have demonstrated the utility of high-throughput, DOE-developed infrastructure, such as the Materials Project, to accelerate materials discovery and synthesis. We have pioneered new capabilities of user facilities, such as beamlines 6-BM, 17-BM, and 11-BM at the Advanced Photon Source (APS) and POWGEN and NOMAD at the Spallation Neutron Source.
36 MATERIALS SCIENCE↗
A pressure control analysis of cryogenic storage systems
Self-pressurization of cryogenic storage tanks due to heat leak through the thermal protection system is examined along with the performance of various pressure control technologies for application in microgravity environments. Methods of pressure control such as fluid mixing, passive thermodynamic venting, and active thermodynamic venting are analyzed using the homogeneous thermodynamic model. Simplified equations suggested may be used to characterize the performance of various pressure control systems and to design space experiments.
Lin, C.-S.↗
A pressure control analysis of cryogenic storage systems
Self-pressurization of cryogenic storage tanks due to heat leak through the thermal protection system is examined along with the performance of various pressure control technologies for application in microgravity environments. Methods of pressure control such as fluid mixing, passive thermodynamic venting, and active thermodynamic venting are analyzed using the homogeneous thermodynamic model. Simplified equations suggested may be used to characterize the performance of various pressure control systems and to design space experiments.
Lin, C.-S.↗
Detail Enhancement of AIRS/AMSU Temperature and Moisture Profiles Using a 3D Deep Neural Network
In recent decades, spaceborne microwave and hyperspectral infrared sounding instruments have significantly benefited weather forecasting and climate science. However, existing retrievals of lower troposphere temperature and humidity profiles have limitations in vertical resolution, and often cannot accurately represent key features such as the mixed layer thermodynamic structure and the inversion at the planetary boundary layer (PBL) top. Because of the existing limitations in PBL remote sensing from space, there is a compelling need to improve routine, global observations of the PBL and enable advances in scientific understanding and weather and climate prediction. To address this, we have developed a new 3D deep neural network (DNN) which enhances detail and reduces noise in Level 2 granules of temperature and humidity profiles from the Atmospheric Infrared Sounder (AIRS)/Advanced Microwave Sounding Unit (AMSU) sounder instruments aboard NASA’s Aqua spacecraft. We show that the enhancement improves accuracy and detail including key features such as capping inversions at the top of the PBL over land, resulting in improved accuracy in estimations of PBL height.
Adam B Milstein↗
Thermodynamic, Kinetic and Electrochemical Studies on Mixed Proton, Oxygen Ion and Electron (Hole) Conductors
The report contains a summary of work done during the period of performance September 1, 2015 through August 31, 2021. The principal objective of the work was to conduct thermodynamic, kinetic and electrochemical studies on mixed proton, oxygen ion and electron (hole) conductors. The project also involved studies on cation conductors such as Li + and Na + ion conductors of particular relevance to batteries. The work involved theory and experiments. Since any use of ionic conductors necessarily entails two electrodes, electrode reactions are central to the overall transport processes from one electrode, through the electrolyte, to the other electrode. The role of interfaces and electrochemical reactions is thus of central importance. Transport processes in fuel cells, electrolyzers, lithium batteries and sodium batteries were examined using linear non-equilibrium thermodynamics, which is based on the assumption of small departures from thermodynamic equilibrium. The main approach involved expressing transport processes using the Onsager equations which naturally include coupling of thermodynamic flows and thermodynamic forces. The basic tenet of linear nonequilibrium thermodynamics is the existence of local thermodynamic equilibrium which means that all thermodynamic functions are locally defined. Thus, chemical potentials of various species are defined locally as a function of position and also of time. The existence of local thermodynamic equilibrium has fundamental implications concerning transport of electronic species through a predominantly ionic conductor.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Investigating the Impacts of Daytime Boundary Layer Clouds on Surface Energy Fluxes and Boundary Layer Structure During CHEESEHEAD19
Studies of land-atmosphere interactions under a clear sky and low cumulus cloud conditions are common from long-term observatories like at the southern great plains. How well the relationships and responses of surface radiative and turbulent heat fluxes determined from these investigations hold for more heterogeneous surfaces in other climate regimes, however, is uncertain. In this study, detailed observations of the surface energy budget and daytime boundary layer properties are analyzed using measurements from the Chequamegon Heterogenous Ecosystem Energy-Balance Study Enabled by a High-Density Extensive Array of Detectors 2019 (CHEESEHEAD19) field campaign, July-October 2019, across a heterogeneous forested landscape of northern Wisconsin. A cloud regime framework is employed to classify consecutive periods of clear skies from lower atmosphere stratiform and cumulus clouds. A seasonal transition from low cumulus to low stratiform periods occurred, together with a diurnal pattern in cloudy or clear sky period dominance. Radiative forcing was highly dependent on sky conditions, leading to changes in the redistribution efficiency of radiative energy by the surface turbulent heat fluxes. During CHEESEHEAD19, small Bowen ratios dominated with daytime latent heat fluxes three times as large as sensible heat fluxes for all sky conditions studied; the forested region, therefore, falls within an energy-limited regime. The depth of the daytime mixed layer depended upon the sky condition and thermodynamic setting; deeper mixed layers occurred during periods of low cumulus and not clear skies. Profiles of vertical velocity were found to have enhanced variance under low cumulus compared to clear sky periods, suggesting potential for cloud feedbacks on boundary layer structure and surface energy fluxes.
54 ENVIRONMENTAL SCIENCES↗
Mixing line analysis of clouds and cloudy boundary layers
The diagnostic study of the thermodynamic structure of nonprecipitating clouds and cloudy boundary layers is formulated using a mixing line and saturation point approach. A parametric model for the mean structure is developed as a tool for diagnostic and prognostic modeling. Cloud-scale mixing processes are analyzed in the same framework, together with the energies of the evaporative instability in cumulus clouds. A velocity scale emerges for this evaporative instability. The statistical study of saturation level distribution in partially cloudy boundary layers is proposed to related cloud fraction to the mean thermodynamic mixing processes.
Betts, A. K.↗
Thermodynamic Conditions Favorable to Superlative Thunderstorm Updraft, Mixed Phase Microphysics and Lightning Flash Rate
Satellite observations of lightning flash rate have been merged with proximal surface station thermodynamic observations toward improving the understanding of the response of the updraft and lightning activity in the tropical atmosphere to temperature. The tropical results have led in turn to an examination of thermodynamic climatology over the continental United States in summertime and its comparison with exceptional electrical conditions documented in earlier studies. The tropical and mid-latitude results taken together support an important role for cloud base height in regulating the transfer of Convective Available Potential Energy (CAPE) to updraft kinetic energy in thunderstorms. In the tropics, cloud base height is dominated by the dry bulb temperature over the wet bulb temperature as the lightning-regulating temperature in regions characterized by moist convection. In the extratropics, an elevated cloud base height may enable larger cloud water concentrations in the mixed phase region, a favorable condition for the positive charging of large ice particles that may result in thunderclouds with a reversed polarity of the main cloud dipole. The combined requirements of instability and cloud base height serve to confine the region of superlative electrification to the vicinity of the ridge in moist entropy in the western Great Plains.
Williams, E.↗