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At least 793 records · Page 44

Revised Point of Departure Design Options for Nuclear Thermal Propulsion

Four Revised Point of Departure NTR Engines were Designed and Analyzed using MCNP and NESS. All Four Engines Have Thermodynamically Closed Cycles at Nominal Chamber Pressures. 111 kilonewton (25 kip-force) Cermet Design Required Dedicated Heater Elements to Close the Cycle. Cermet Based Designs had Slightly Higher TW Ratios, but Required Substantially More U-235. NERVA Derived Criticality Limited Engine Could Operate at Lower Power and Thrust Levels Compared to the Criticality Limited Cermet Design.

Nuclear Thermal Rocket↗

Chemical and Thermodynamic Properties at High Temperatures: A Symposium

This book contains the program and all available abstracts of the 90' invited and contributed papers to be presented at the TUPAC Symposium on Chemical and Thermodynamic Properties at High Temperatures. The Symposium will be held in conjunction with the XVIIIth IUPAC Congress, Montreal, August 6 - 12, 1961. It has been organized, by the Subcommissions on Condensed States and on Gaseous States of the Commission on High Temperatures and Refractories and by the Subcommission on Experimental Thermodynamics of the Commission on Chemical Thermodynamics, acting in conjunction with the Organizing Committee of the IUPAC Congress. All inquiries concerning participation In the Symposium should be directed to: Secretary, XVIIIth International Congress of Pure and Applied Chemistry, National Research Council, Ottawa, 'Canada. Owing to the limited time and facilities available for the preparation and printing of the book, it has not been possible to refer the proofs of the abstracts to the authors for checking. Furthermore, it has not been possible to subject the manuscripts to a very thorough editorial examination. Some obvious errors in the manuscripts have been corrected; other errors undoubtedly have been introduced. Figures have been redrawn only when such a step was essential for reproduction purposes. Sincere apologies are offered to authors and readers for any errors which remain; however, in the circumstances neither the IUPAC Commissions who organized the Symposium, nor the U. S. Government Agencies who assisted in the preparation of this book can accept responsibility for the errors.

Walker, Raymond F.↗

Analysis of Thermoradiative Thermal Energy Conversion

The thermoradiative cell is a new method for converting heat energy to electrical power, first detailed by Strandberg in 2015. The cell is a p-n junction semiconductor device, similar to a photovoltaic cell but thermodynamically operating in the reverse direction, converting the thermal dark current into electrical power while radiating waste heat to space. The power and efficiency can be calculated as a function of bandgap in the Shockley-Queisser detailed-balance limit, in which the thermal emissivity of the cell is due to the recombination of electron-hole pairs, and all other recombination losses are ignored. The current produced is directly proportional to the recombination radiation. The fundamental loss mechanism for the thermoradiative cell is the energy carried by the infrared radiation into space from band-to-band recombination of carriers injected across the junction. In an ideal cell, to maximize the efficiency, the emission energy of these photons would precisely equal the bandgap. This can be achieved, for example, using dielectric filters or meta-material filters to recycle emission at other wavelengths back into the cell. The voltage is proportional to the external bias. These two constraints allow optimization of the optimum bias point for maximum power. Unlike photovoltaic cells, the maximum power operating point is not the same as the maximum efficiency point, and higher efficiency can be achieved at a higher (negative) bias in the ideal case. Incorporating non-ideal losses, however, shifts the maximum efficiency point toward lower bias. Unlike in photovoltaic cells, non-radiative recombination (e.g., Auger losses) will reduce the output current, but will not reduce the conversion efficiency, since the recombination energy is retained in the cell in the form of heat. Since a thermoradiative cell operates by radiating directly to space, the current produced by themoradiative cells will increase as Stefan-Boltzmann radiation; roughly the fourth power of the temperature. Thus, the power produced is highest at high operating temperatures, and, unlike conventional thermal conversion, increasing radiator temperature increases, the efficiency. Thus, the choice of technology will be toward semiconductors resistant to degradation at high temperature.

Thermoradiative↗

Semicoherent symmetric quantum processes: Theory and applications

Discovering pragmatic and efficient approaches to construct ε-approximations of quantum operators such as real (imaginary) time-evolution propagators in terms of the basic quantum operations (gates) is challenging. Prior ε-approximations are invaluable, in that they enable the compilation of classical and quantum algorithm modeling of, e.g., dynamical and thermodynamic quantum properties. In parallel, symmetries are powerful tools concisely describing the fundamental laws of nature; the symmetric underpinnings of physical laws have consistently provided profound insights and substantially increased predictive power. In this work, we consider the interplay between the ε-approximate processes and the exact symmetries in a semicoherent context—where measurements occur at each logical clock cycle. Here we draw inspiration from Pascual Jordan's groundbreaking formulation of nonassociative, but commutative, symmetric algebraic form. Our symmetrized formalism is then applied in various domains such as quantum random walks, real-time evolutions, variational algorithm ansatzes, and efficient entanglement verification. Our work paves the way for a deeper understanding and greater appreciation of how symmetries can be used to control quantum dynamics in settings where coherence is a limited resource.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Cycling phosphorus on the Archean Earth: Part II. Phosphorus limitation on primary production in Archean ecosystems

Several lines of evidence point to low rates of net primary production (NPP) in Archean oceans. However, whether Archean NPP was limited by electron donors or nutrients, particularly phosphorus (P), and how these factors might have changed over a billion years of recorded Archean history, remains contentious. One major challenge is to understand quantitatively the biogeochemical cycling of P on the early Earth. In Part I of this series (Hao et al., 2020), we estimated the weathering flux of P to the oceans as a function of temporally increasing continental emergence and elevation through Archean time. In Part II, we conduct thermodynamic and kinetic simulations to understand key processes of P cycling within the Archean ocean, including seafloor weathering, recycling of organic P, the solubility and precipitation of secondary phosphate minerals, and the burial diagenesis of P precipitates. Our calculations suggest low solubilities of apatite minerals in Archean seawater, primarily due to nearly neutral pH and high levels of Ca. This low solubility, in turn, implies a negligible contribution of apatite dissolution to P bioavailability in Archean seawater. We also simulate the solubility limits of common secondary P-bearing minerals, showing that vivianite would have been the least soluble P mineral in ferruginous Archean seawater (0.1–0.3 µM), even at moderate supersaturation states (Ω = 100 or 1000). If vivianite precipitation was kinetically favorable by microbial activities and mineral adsorption, the sinking flux of P as vivianite in Archean seawater could have reached the modern sinking flux, implying that vivianite precipitation was a potentially major sink for P in Archean oceans. During burial diagenesis, however, vivianite in porewater would have become less stable than Ca-phosphates of lower solubility. At elevated temperatures (>100 °C) associated with burial diagenesis and low-grade metamorphism, vivianite is predicted to react irreversibly with calcite to form apatite. Optimistic assumptions about the recycling efficiency of P on the Archean Earth lead us to estimate that by the end of the eon the total flux of P (continental weathering + recycling) could have supported NPP at levels up to 7% of the modern. The total flux of P would have been much lower on the early and middle Archean Earth, whereas fluxes of electron donors could have been higher, suggesting very low productivity and P-limitation of marine ecosystems during much of the eon. Comparing our estimates of NPP as limited by P supply with the estimate by Ward et al. (2019), in which NPP was limited by electron donors and metabolic efficiency, there could have been a transition between P-limited productivity in the early to middle Archean to electron donor-limitation closer to the eon’s end (assuming no oxygenic photosynthesis). Once oxygenic photosynthesis reached ecological significance, probably near the end of the Archean, our estimated flux of P would allow rapid oxidation of atmosphere.

Vivianite↗

An intergalactic medium temperature from a giant radio galaxy

ABSTRACT The warm–hot intergalactic medium (warm–hot IGM, or WHIM) pervades the filaments of the Cosmic Web and harbours half of the Universe’s baryons. The WHIM’s thermodynamic properties are notoriously hard to measure. Here we estimate a galaxy group–WHIM boundary temperature using a new method. In particular, we use a radio image of the giant radio galaxy (giant RG, or GRG) created by NGC 6185, a massive nearby spiral. We analyse this extraordinary object with a Bayesian 3D lobe model and deduce an equipartition pressure Peq = 6 × 10−16 Pa – among the lowest found in RGs yet. Using an X-ray-based statistical conversion for Fanaroff–Riley II RGs, we find a true lobe pressure $P = 1.5\substack{+1.7\\ -0.4}\times 10^{-15}\ \mathrm{Pa}$. Cosmic Web reconstructions, group catalogues, and MHD simulations furthermore imply an Mpc–scale IGM density $1 + \delta _\mathrm{IGM} = 40\substack{+30\\ -10}$. The buoyantly rising lobes are crushed by the IGM at their inner side, where an approximate balance between IGM and lobe pressure occurs: PIGM ≈ P. The ideal gas law then suggests an IGM temperature $T_\mathrm{IGM} = 11\substack{+12\\-5} \times 10^6\ \mathrm{K}$, or $k_\mathrm{B}T_\mathrm{IGM} = 0.9\substack{+1.0\\-0.4}\ \mathrm{keV}$, at the virial radius – consistent with X-ray-derived temperatures of similarly massive groups. Interestingly, the method is not performing at its limit: in principle, estimates TIGM ∼ 4 × 106 K are already possible – rivalling the lowest X-ray measurements available. The technique’s future scope extends from galaxy group outskirts to the WHIM. In conclusion, we demonstrate that observations of GRGs in Cosmic Web filaments are finally sensitive enough to probe the thermodynamics of galaxy groups and beyond.

79 ASTRONOMY AND ASTROPHYSICS↗

Semi-implicit method to solve compressible multiphase fluid flows without acoustic time step restrictions

A new 3D multiphase numerical capability is presented here for simulating multiphase flow regimes at all Mach numbers (M). The new method is a semi-implicit extension of the finite volume discrete equation method (DEM) of Chinnaya et al. (2004), which originally used explicit time-stepping. The capability is also developed to work with another extension of the DEM to moving grids for arbitrary Lagrangian-Eularian (ALE) methods detailed in Dunn (2011). Rather than solving all phase equations simultaneously, the DEM reduces the equations to a system of single-phase Riemann solves, where each phase has its own velocity and thermodynamic state. Exchanges between the phases are modeled through source terms accounting for the phase interactions. Furthermore, since the original multiphase scheme uses an explicit time-advancement scheme, it has time step restrictions dictated by the speed of sound, which limits the model's ability to simulate weakly compressible flows which typically need to be integrated for longer time periods. Here, we extend the current multiphase formulation by implementing a pressure-correcting step to enable implicit calculations and remove acoustic time step limitations. The new semi-implicit algorithm allows use of relatively large time steps compared to an explicit method. Validation and benefits of the new implicit time-step method are illustrated using several examples including weakly compressible flows and strong shock waves. The scheme presented here is general and may be used for a variety of applications which require capabilities for handling multiphase flow at a wide range of Mach numbers. However, the goal of this research is to simulate all stages of high energy explosions, including the shock formation (high Mach numbers) and evolution of the buoyant cloud (low Mach numbers).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Interacting fermions in narrow-gap semiconductors with band inversion

Abstract Highly unconventional behavior of the thermodynamic response functions has been experimentally observed in a narrow gap semiconductor samarium hexaboride. Motivated by these observations, we use renormalization group technique to investigate many-body instabilities in the f -orbital narrow gap semiconductors with band inversion in the limit of weak coupling. By projecting out the double occupancy of the f -states we formulate a low-energy theory describing the interacting particles in two hybridized electron- and hole-like bands. The interactions are assumed to be weak and short-ranged. We take into account the difference between the effective masses of the quasiparticles in each band. Upon carrying out the renormalization group analysis we find that there is only one stable fixed point corresponding to the excitonic instability with time-reversal symmetry breaking for small enough mismatch between the effective masses.

Physics↗

Altered morphology and diffusivity of water confined in MXenes: Machine learning–accelerated computations combined with experiments

Nanoconfined water exhibits unique properties compared to bulk water due to limited quantities, frustrated hydrogen bonding, and surface interactions, which are fundamental for energy storage and transport applications. We integrate machine learning–accelerated ab initio molecular dynamics with x-ray diffraction (XRD) and inelastic neutron scattering (INS) to systematically analyze the thermodynamic and dynamic behavior of water confined between functionalized (-F, -O, and -OH) two-dimensional (2D) Ti 3 C 2 T x MXene layers. As water intercalates between layers, the interlayer spacing exhibits layer-dependent staging characteristics. The water polarization can be flipped by the count and morphology of intercalated molecules interacting with MXene surface groups, resulting in varying electrostatic potential profiles. On the basis of interfacial electrostatic potential, hydrogen bond lifetime, and molecular orientation, we establish a linear combination of exponential model describing water diffusivity. These computational insights align well with experimental x-ray and neutron measurements, suggesting strategies for tuning water morphology and transport by tailoring MXene surface chemistry and water content for electrochemical energy storage and nanofluidic applications.

Tang, Jiawei [Southeast Univ., Nanjing (China)] (O↗

Basic investigation into the production of oxygen in a solid electrolyte process

Mission analyses indicated that by extracting oxygen from the Martian atmosphere, which consists primarily of carbon dioxide, the launch mass of a spacecraft can be reduced by such an amount that samples from the planet can be returned to earth. The solid electrolyte process for producing O2 from CO2 was investigated. A model of the thermodynamic and electrochemical processes in the electrolyte cell was postulated, thereby establishing the parameters influencing the effectiveness and efficiency of an in situ O2 production system. The major operating parameters were investigated over a wide range of temperature and pressure. Operating limits imposed by the solid electrolyte material, 8% yttria stabilized zirconia, were determined as a function of the operating temperature.

Richter, R.↗

Constraints on the Gas Content of the Fomalhaut Debris Belt: Can Gas-Dust Interactions Explain the Belt's Morphology?

Context. The 440 Myr old main-sequence A-star Fomalhaut is surrounded by an eccentric debris belt with sharp edges. This sort of a morphology is usually attributed to planetary perturbations, but the orbit of the only planetary candidate detected so far, Fomalhaut b, is too eccentric to efficiently shape the belt. Alternative models that could account for the morphology without invoking a planet are stellar encounters and gas-dust interactions. Aims. We aim to test the possibility of gas-dust interactions as the origin of the observed morphology by putting upper limits on the total gas content of the Fomalhaut belt. Methods. We derive upper limits on the CII158 microns and OI 63 microns emission by using non-detections from the Photodetector Array Camera and Spectrometer (PACS) onboard the Herschel Space Observatory. Line fluxes are converted into total gas mass using the non-local thermodynamic equilibrium (non-LTE) code radex. We consider two different cases for the elemental abundances of the gas: solar abundances and abundances similar to those observed for the gas in the Beta Pictoris debris disc. Results. The gas mass is shown to be below the millimetre dust mass by a factor of at least approx. 3 (for solar abundances) respectively approx. 300 (for Beta Pic-like abundances). Conclusions. The lack of gas co-spatial with the dust implies that gas-dust interactions cannot efficiently shape the Fomalhaut debris belt. The morphology is therefore more likely due to a yet unseen planet (Fomalhaut c) or stellar encounters.

Fomalhaut b↗

Thermodynamics of the Metal Carbonates and Bicarbonates of Mn, Co, Ni, Cu, and Zn Relevant to Mineral Energetics

The gas phase heats of formation of ground-state MCO 3 , M(HCO 3 ) 2 , and M(HCO 3 )(OH), where M = Mn, Co, Ni, Cu, and Zn, have been predicted using the correlated molecular orbital theory at the CCSD(T) level extrapolated to the complete basis set limit using the Feller–Peterson–Dixon (FPD) approach. Cohesive energies of the carbonates were predicted based on the calculated gas phase and experimental solid heats of formation. Coulombic dissociation energies (CDEs) between metal cations and anions show a near-linear correlation with Shannon metal cation atomic radii, yet no correlation is found with the hardness of these cations. The total reaction dissociation energies (TRDEs) of transition metals are higher than their CDEs for the di-bicarbonates, in contrast to those for Mg and Ca based on our prior work. In addition to differences in the energies needed to prepare the transition metal dications, electron donation from the ligands to the 3d orbitals of open-shell transition metal dications from lone pairs of adjacent O atoms also plays a role. No electron donation from the ligands to the fully occupied 3d orbitals of Zn and Cd was found. Decomposition energies for generating MO, CO 2 , and/or H 2 O were calculated. Gas phase metal exchange energies only partially correlate with the electrochemical series for M(s) → M 2+( aq). The FPD heats of formation were used to benchmark a range of density functional theory exchange–correlation functionals, including those commonly used in solid-state mineral calculations. None of the functionals provided chemical accuracy agreement (±1 kcal/mol) with the FPD results. So, the best agreement with the FPD results is predicted for the $\tau$-HCTH functional with an average unsigned error of 8.3 kcal/mol.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The Role of Oxidation Resistance in High Temperature Alloy Selection for a Future with Green Hydrogen

Hydrogen is being considered integral to the future energy landscape but there is limited mechanistic understanding and a lack of predictive models to describe the combined effects of alloy and gas composition, temperature, thermal cycling and water vapor contents on the oxidation behavior of high-temperature materials. Experimental evaluations were combined with coupled thermodynamic-kinetic modeling to investigate the oxidation behavior of five representative Ni-based superalloys in two water vapor contents (10%, 60% H 2 O) under thermal cycling (1-h, 100-h cyles) conditions at 800°C and 1000°C. The alloy with the highest Ti content demonstrated the poorest cyclic oxidation behavior while the alloy with highest Cr and Al contents was expected to continue to support protective formation of a compact Al 2 O 3 scale. Finally, accelerated degradation of the chromia-forming alloys was observed in the higher water vapor content but the impact on transient oxidation of the alumina-forming alloys needs further investigations.

36 MATERIALS SCIENCE↗

Desolvation Processes in Channel Solvates of Niclosamide

The antiparasitic drug niclosamide (NCL) is notable for its ability to crystallize in multiple 1:1 channel solvate forms, none of which are isostructural. Here, using a combination of time-resolved synchrotron powder X-ray diffraction and thermogravimetry, the process-induced desolvation mechanisms of methanol and acetonitrile solvates are investigated. Structural changes in both solvates follow a complicated molecular-level trajectory characterized by a sudden shift in lattice parameters several degrees below the temperature where the desolvated phase first appears. Model fitting of kinetic data obtained under isothermal heating conditions suggests that the desolvation is rate-limited by the nucleation of the solvent-free product. The desolvation pathways identified in these systems stand in contrast to previous investigations of the NCL channel hydrate, where water loss by diffusion initially yields an anhydrous isomorph that converts to the thermodynamic polymorph at significantly higher temperatures. Taking the view that each solvate lattice is a unique “pre-organized” precursor, a comparison of the pathways from different starting topologies to the same final product provides the opportunity to reevaluate assumptions of how various factors (e.g., solvent binding strength, density) influence solid-state desolvation processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Quadrupling the depairing current density in the iron-based superconductor SmFeAsO1–xHx

Abstract Iron-based 1111-type superconductors display high critical temperatures and relatively high critical current densities J c . The typical approach to increasing J c is to introduce defects to control dissipative vortex motion. However, when optimized, this approach is theoretically predicted to be limited to achieving a maximum J c of only ∼30% of the depairing current density J d , which depends on the coherence length and the penetration depth. Here we dramatically boost J c in SmFeAsO 1– x H x films using a thermodynamic approach aimed at increasing J d and incorporating vortex pinning centres. Specifically, we reduce the penetration depth, coherence length and critical field anisotropy by increasing the carrier density through high electron doping using H substitution. Remarkably, the quadrupled J d reaches 415 MA cm –2 , a value comparable to cuprates. Finally, by introducing defects using proton irradiation, we obtain high J c values in fields up to 25 T. We apply this method to other iron-based superconductors and achieve a similar enhancement of current densities.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

A pushered capsule implosion as an alternate approach to the ignition regime for inertial confinement fusion

We report in inertial confinement fusion, the threshold for ignition is a highly dynamic quantity as the sources and sinks of power in the hot spot can vary rapidly. In this article, we consider the ignition condition as a race between heating and disassembly rates and make use of a prior solution to the fusion hot-spot thermodynamics to develop a Lawson-like ignition criteria for pressure × confinement time (p-τ) vs temperature. Low-Z capsule designs reach the temperature for this threshold using as much of the shell as feasible as ablator but then are limited in τ by low stagnated mass. An alternate approach, the pushered single shell (PSS) design [D. D.-M. Ho, S. MacLaren, and Y. Wang, “High-yield implosions via radiation trapping and high rho-R,” paper presented at the 60th Annual Meeting of the APS Division of Plasma Physics, 2018], introduces a dense inner layer of Mo-Be alloy that is smoothly graded outward to pure Be, increasing the confinement time at stagnation and lowering the temperature requirement at the ignition threshold. Here, we describe a PSS ignition design for the National Ignition Facility and use the theory as well as simulations to compare it with the low-Z capsule approach. Additionally, we show how an adjustment to the design is used to anticipate the effects of mixing at the fuel–ablator interface.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Machine learning enabled discovery of application dependent design principles for two-dimensional materials

Abstract The unique electronic and mechanical properties of two-dimensional (2D) materials make them promising next-generation candidates for a variety of applications. Large-scale searches for high-performing 2D materials are limited to calculating descriptors with computationally demanding first-principles density functional theory. In this work, we alleviate this issue by extending and generalizing crystal graph convolutional neural networks to systems with planar periodicity and train an ensemble of models to predict thermodynamic, mechanical and electronic properties. We carry out a screening of nearly 45,000 structures for two separate applications: mechanical strength and photovoltaics. By collecting statistics of the screened candidates, we investigate structural and compositional design principles that impact the properties of the structures surveyed. Our approach recovers some well-accepted design rules: hybrid organic-inorganic perovskites with lead and tin tend to be good candidates for solar cell applications and titanium based MXenes usually have high stiffness coefficients. Interestingly, other members of the group 4 elements also contribute to increasing the mechanical strength of MXenes. For all-inorganic perovskites, we discover some compositions that have not been deeply studied in the field of photovoltaics and thus open up paths for further investigation. We open-source the code-base to spur further development in this space.

Venturi, Victor (ORCID:0000000156727549)↗

Results on photon-mediated dark matter-nucleus interactions from the PICO-60 C$_{3}$F$_{8}$ bubble chamber

Many compelling models predict dark matter coupling to the electromagnetic current through higher multipole interactions, while remaining electrically neutral. Different multipole couplings have been studied, among them anapole moment, electric and magnetic dipole moments, and millicharge. This study sets limits on the couplings for these photon-mediated interactions using non-relativistic contact operators in an effective field theory framework. Using data from the PICO-60 bubble chamber leading limits for dark matter masses between 2.7 GeV/c$^2$ and 24 GeV/c$^2$ are reported for the coupling of these photon-mediated dark matter-nucleus interactions. The detector was filled with 52 kg of C$_3$F$_8$ operating at thermodynamic thresholds of 2.45 keV and 3.29 keV, reaching exposures of 1404 kg-day and 1167 kg-day, respectively.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗