Kinetic theory of dense-fluid mixtures. IV.
Kinetic prediction theory for viscosity, thermal conductivity and diffusivity of binary liquid mixtures composed of molecules interacting with square-well potential
VISCOUS FLUID↗
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Advanced Simulation Aided Metallic Fuel Design
Nuclear engineering is reaching a domain space in which computational power and methods are starting to surpass the models that are used to simulate nuclear fuel rods. As these models are updated, simulations utilizing different compositions, operating conditions, fabrication techniques, and geometries can provide core designers with an important first step towards fuel qualification. Due to the cost associated with fuel irradiations, it can be expected that time and money spent building better fuel models may provide an attractive return during initial studies of advanced fuels, especially with regards to fuels beyond the extensively studied uranium oxide system. In general, the primary U.S. experience with irradiated fuel rods beyond traditional oxide fuel is with binary (U-Zr) and ternary (U-Pu-Zr) metal fuels. The bulk of the experimental data for metal fuels is obtained from rods irradiated in the EBR-II sodium fast reactor (SFR), thus many of the correlations developed for metal fuels comes from the post-irradiation (PIE) examination of EBR-II rods. One of the unique characteristics that set U-Pu-Zr fuels apart from traditional oxide fuels is the presence of different phases that develop in the fuel during irradiation. Each of these different phases has unique thermal, mechanical, and diffusive behavior. The transitions between these phases are not static as the initially homogenous zirconium diffuses towards the center and edge of the fuel rod, resulting in a low-Zr, high-U ring. Along with the differing material properties that occur in each phase, the increase in uranium corresponds to an increase in localized fission and power production. The direct coupling between the thermal and diffusion solves highlights one of the many examples of tightly coupled phenomenon that are present in nuclear fuel, and motivation for the development of codes that simultaneously solve each piece of physics in a fully-coupled manner.
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
Heat Diffusion in Gases, Including Effects of Chemical Reaction
The diffusion of heat through gases is treated where the coefficients of thermal conductivity and diffusivity are functions of temperature. The diffusivity is taken proportional to the integral of thermal conductivity, where the gas is ideal, and is considered constant over the temperature interval in which a chemical reaction occurs. The heat diffusion equation is then solved numerically for a semi-infinite gas medium with constant initial and boundary conditions. These solutions are in a dimensionless form applicable to gases in general, and they are used, along with measured shock velocity and heat flux through a shock reflecting surface, to evaluate the integral of thermal conductivity for air up to 5000 degrees Kelvin. This integral has the properties of a heat flux potential and replaces temperature as the dependent variable for problems of heat diffusion in media with variable coefficients. Examples are given in which the heat flux at the stagnation region of blunt hypersonic bodies is expressed in terms of this potential.
Hansen, C. Frederick↗
A method for the thermal analysis of spacecraft, including all multiple reflections and shading among diffuse, gray surfaces
Computer program for thermal analysis of spacecraft surfaces
Swofford, D. P.↗
Synthesis, Processing, and Use of Isotopically Enriched Epitaxial Oxide Thin Films
Isotopic engineering has emerged as a key approach to study the nucleation, diffusion, phase transitions, and reactions of materials at an atomic level. It aims to uncover mass transport pathways, kinetics, and operational and failure mechanisms of functional materials and devices. Understanding these phenomena leads to deeper insights into important physical processes, such as the transport of ions in energy conversion and storage devices and the role of active sites and supports during heterogeneous catalytic reactions. Likewise, isotopic engineering is being pursued as a means of modifying functionality to enable future technological applications. In this Account, we summarize our recent work employing isotope labeling (e.g., 18 O 2 and 57 Fe) during thin film synthesis and postgrowth processing to reveal growth mechanisms, defect chemistry, and elemental diffusion under working and extreme conditions. Isotope-resolved analysis techniques with nanometer-scale spatial resolution, such as time-of-flight secondary ion mass spectrometry and atom probe tomography, facilitate the accurate quantification of isotopic placement and concentration in our well-defined heterostructures with precisely positioned, isotope-enriched layers. By measuring the nanometer-scale redistribution between natural abundance and isotopically enriched oxygen layers during the deposition of Fe 2 O 3 and Cr 2 O 3 by molecular beam epitaxy, we identified intermixing processes driven by surface adatoms occurring both at the film growth surface and within the first few layers below the surface. Further insights into synthesis mechanisms were gained by studying the tungsten oxide thin films grown by evaporating WO 3 powder in the presence of background 18 O 2 , revealing minimal incorporation of background oxygen during the film formation process. Thermal and radiation-enhanced diffusion in epitaxial Fe and Cr oxides were precisely tracked using 18 O and 57 Fe tracer layers incorporated into model epitaxial oxide thin films. This approach has allowed us to access thermal diffusion behavior at lower temperatures than previously measured, revealing a potential changeover in diffusion mechanism. Understanding radiation-enhanced diffusion in model oxides that represent the surface layers on the structural components of nuclear reactors informs our understanding of their corrosion behavior under irradiation. Isotopic labeling can also provide unique insights into the surface exchange reactions and defect chemistry of electrocatalysts. For instance, tracking the change in 18 O concentration at the surface of an epitaxial LaNiO 3 thin film after the electrocatalytic oxygen evolution reaction revealed the participation of lattice oxygen, confirming a hypothesis that had been proposed previously. Lastly, we highlight a new direction wherein we perform in situ processing studies utilizing isotopic tracers in conjunction with model epitaxial thin films within the atom probe tomography instrument. Additionally, this Account illustrates the great potential of isotopic engineering to enable fundamental mechanistic insights into physical processes and engineer functional properties in epitaxial films, heterostructures, and superlattices.
36 MATERIALS SCIENCE↗
Atomistic modeling of metal–nonmetal interphase boundary diffusion
Atomistic computer simulations are applied to investigate the atomic structure, thermal stability, and diffusion processes in Al–Si interphase boundaries as a prototype of metal–ceramic interfaces in composite materials. Some of the most stable orientation relationships between the phases found in this work were previously observed in epitaxy experiments. Here, a non-equilibrium interface can transform to a more stable state by a mechanism that we call interface-induced recrystallization. Diffusion of both Al and Si atoms in stable Al–Si interfaces is surprisingly slow compared with diffusion of both elements in Al grain boundaries but can be accelerated in the presence of interface disconnections. A qualitative explanation of the sluggish interphase boundary diffusion is proposed. Atomic mechanisms of interphase boundary diffusion are similar to those in metallic grain boundaries and are dominated by correlated atomic rearrangements in the form of strings and rings of collectively moving atoms.
36 MATERIALS SCIENCE↗
Use of Diffusion Bonded Cu Strap and Integrated MLI for Thermal Control of 100 K IR Detector on L’Ralph Instrument
Passive cooling of cryogenic instruments is one of the most challenging aspects of spaceflight thermal control systems. They are highly sensitive to parasitic heat leaks from their warmer environment, especially the spacecraft components. The L’Ralph instrument on the Lucy mission is an example of such a system, with its LEISA detector requiring passive cooling to temperatures below 112 K. MLI performance can be measured in terms of estar, and analysts apply bias between a high and low estar value. This approach works well for conventional MLI at room temperature, however, it can be dangerous when a mission goes through a wide range of temperatures during its lifetime, with estar values increasing exponentially as temperatures get colder. Various estar correlations are presented as well as how L’Ralph is approaching the MLI problem with the use of IMLI. IMLI uses discrete spacers to isolate each layer, and doesn’t require intermediate layers such as dacron netting. This results in estar performance that can be more precisely estimated, and yields valuesaround 0.004 at the 112K operating temperature. L’Ralph is using IMLI on the backside of the radiator, which permits a more effective use of increased radiator area, by minimizing the area dependent heat leak impact from the instrument backloading. The detector is thermally coupled to the radiator via a diffusion bonded Cu strap. The diffusion bonding process chemically bonds the Cu foil ends in order to maximize heat transfer effectiveness across the multiple foils used. Employing a pressure compensation design via the use of Ti blocks and a clamp at the strap ends ensures that as temperatures go colder, pre-load is maintained in order to minimize resistance at the strap ends. The use of both of these technologies, and how they work together are crucial to the success of the L’Ralph thermal control system.
Thermal↗
Microstructural Analysis and Transport Properties of Thermally Sprayed Multiple-Layer Ceramic Coatings
In this paper, multilayer, graded ceramic/metal coatings were prepared by an air plasma spray method on Ti-6Al-4V, 4140 steel and graphite substrates. The coatings were designed to provide thermal barriers for diesel engine pistons to operate at higher temperatures with improved thermal efficiency and cleaner emissions. A systematic, progressive variation in the mixture of yttria-stabilized zirconia and bondcoat alloys (NiCoCrAlYHfSi) was designed to provide better thermal expansion match with the substrate and to improve thermal shock resistance and cycle life. Heat transfer through the layers was evaluated by a flash diffusivity technique based on a model of one-dimensional heat flow. The aging effect of the as-sprayed coatings was captured during diffusivity measurements, which included one heating and cooling cycle. The hysteresis of thermal diffusivity due to aging was not observed after 100-h annealing at 800 °C. The measurements of coatings on substrate and freestanding coatings allowed the influence of interface resistance to be evaluated. Finally, the microstructure of the multilayer coating was examined using scanning electron microscope and electron probe microanalysis.
36 MATERIALS SCIENCE↗
Diurnal variations in the thermosphere. II - Temperature, composition, and winds
The fundamental diurnal component of temperature, composition and wind fields is discussed for the thermosphere, the results delineated in terms of energy sources in the lower atmosphere, mesosphere and thermosphere, illustrating their relative significance. The diurnal component in the composition of H, He, O, O2 and Ar has been analyzed in terms of effects from thermal expansion in diffusive equilibrium and transport processes associated with chemistry, wind circulation, exospheric flow and escape. Next to thermal expansion, wind-induced diffusion is the single most important process; it dominates the diurnal variations of He and prevails in the variations of O, O2 and Ar below 200 km.
Mayr, H. G.↗
Numerical results for the thermal scattering functions
A recent formulation in radiative transfer defined the thermal scattering functions that characterize radiative transfer from a general plane-parallel finite medium driven solely by an internal distribution of thermal sources. Exiting diffuse intensities are expressed as space convolutions of the thermal scattering functions with any thermal source distribution. A parametric study is presented to obtain the basic structure of these scattering functions. The independent variables of these azimuthally independent functions are the direction cosine and source location, while the parameters are the single-scattering albedo, total optical depth, and the asymmetry factor in the Henyey-Greenstein phase function. The basic functional trends are discussed by using various parametric plots, and selected results are given to allow numerical checks. The computational method is invariant imbedding.
Cogley, A. C.↗
Isotope Fractionation by Diffusion in Liquids (Final Technical Report)
The overall objective of the DOE-funded research by grant DE-FG02-01ER15254 was document and quantify kinetic isotope fractionations during chemical and thermal (i.e., Soret) diffusion in liquids (silicate melts and water) and in the later years to include alloys and major minerals such as olivine and pyroxene. The research involved both laboratory experiments and applications to natural settings. The key idea is that major element zoning on natural geologic materials is common and can arise for either changes in melt composition during cooling and crystallization or from diffusion. The isotope effects associated with diffusion that we have documented are the key for determining whether or not the zoning observed in a natural system was the result of diffusion. Only in those cases were the zoning is demonstrably due to diffusion can use independently measured rates of diffusion to constrain the thermal evolution of the system.
58 GEOSCIENCES↗
Cool Flames in Propane-Oxygen Premixtures at Low and Intermediate Temperatures at Reduced-Gravity
The Cool Flame Experiment aims to address the role of diffusive transport on the structure and the stability of gas-phase, non-isothermal, hydrocarbon oxidation reactions, cool flames and auto-ignition fronts in an unstirred, static reactor. These reactions cannot be studied on Earth where natural convection due to self-heating during the course of slow reaction dominates diffusive transport and produces spatio-temporal variations in the thermal and thus species concentration profiles. On Earth, reactions with associated Rayleigh numbers (Ra) less than the critical Ra for onset of convection (Ra(sub cr) approx. 600) cannot be achieved in laboratory-scale vessels for conditions representative of nearly all low-temperature reactions. In fact, the Ra at 1g ranges from 10(exp 4) - 10(exp 5) (or larger), while at reduced-gravity, these values can be reduced two to six orders of magnitude (below Ra(sub cr)), depending on the reduced-gravity test facility. Currently, laboratory (1g) and NASA s KC-135 reduced-gravity (g) aircraft studies are being conducted in parallel with the development of a detailed chemical kinetic model that includes thermal and species diffusion. Select experiments have also been conducted at partial gravity (Martian, 0.3gearth) aboard the KC-135 aircraft. This paper discusses these preliminary results for propane-oxygen premixtures in the low to intermediate temperature range (310- 350 C) at reduced-gravity.
Pearlman, Howard↗
Response of a charged particle in contact with a chaotic thermostat to an oscillating electric field
A numerical investigation is made of the response of a thermalized charge in contact with a chaotic thermostat to an externally applied, oscillating electric field, with and without a confining magnetic field. This study is based on the recent theoretical development of a chaotic thermostat [G. J. Morales, Phys. Rev. E 99, 062218 (2019)] for which the static properties of a thermalized charge (spatial diffusion and mobilities) were previously established. It is found here that in the unmagnetized case, to extract significant power from the oscillating electric field requires that the oscillatory velocity be larger than the thermal velocity. The spatial diffusion caused by the self-consistent, chaotic fluctuations is shown to be reduced, and even suppressed, by the coherent oscillations. The frequency-dependent mobilities, including cyclotron resonance, are determined, and the nonlinear modifications produced by large electric fields are explored. The value of the mobilities and the modifications to the diffusion coefficient exhibit non-monotonic dependencies on the control parameters.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Diffusion artifacts in dating by stepwise thermal release of rare gases
It is demonstrated that the age of an isochron of apparent age plateau can be easily altered during a thermal release experiment, and that constant rare gas compositions can be observed which are artifacts of the experimental technique and are not chronologically meaningful. Examples are selected from 40Ar-39Ar dating of lunar samples in which anomalous variations in apparent ages can be ascribed to such experimental artifacts.
Huneke, J. C.↗
Milestone report: The simulation of radiation driven gas diffusion in UO 2 at low temperature
Below 1000 K it is thought that fission gas diffusion in nuclear fuel during irradiation occurs through atomic mixing due to radiation damage. This is an important process for nuclear reactor performance as it affects fission gas release, particularly from the periphery of the pellet where such temperatures are normal. Here we present a molecular dynamics study of Xe and Kr diffusion due to irradiation. Thermal spikes and cascades have been used to study the electronic stopping and ballistic phases of damage, respectively. Our results predict that O and Kr exhibit the greatest diffusivity and U the least, while Xe lies in between. It is concluded that the ballistic phase does not sufficiently account for the experimentally observed diffusion. Preliminary thermal spike calculations indicate that the electronic stopping phase generates greater fission gas displacement than the ballistic phase, although further calculation must be carried out to confirm this. A good description of the system by the empirical potentials is important over the very wide temperatures induced during thermal spike and damage cascade simulations. This has motivated the development of a parameter set for gas-actinide and gas-oxygen interactions that is complementary for use with a recent many-body potential set. A comprehensive set of density functional theory (DFT) calculations were used to study Xe and Kr incorporation at a number of sites in CeO 2 , ThO 2 , UO 2 and PuO 2 . These structures were used to fit a potential, which was used to generate molecular dynamics (MD) configurations incorporating Xe and Kr at 300 K, 1500 K, 3000 K and 5000 K. Subsequent matching to the forces predicted by DFT for these MD configurations was used to refine the potential set. This fitting approach ensured weighted fitting to configurations that are thermodynamically significant over a broad temperature range, while avoiding computationally expensive DFT-MD calculations. The resultant gas potentials were validated against DFT binding energies and are suitable for simulating combinations of Xe and Kr in solid solutions of CeO 2 , ThO 2 , UO 2 and PuO 2 , providing a powerful tool for the atomistic simulation of conventional nuclear reactor fuel UO 2 as well as advanced MOX fuels.
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
Hollow‐Structured Materials for Thermal Insulation
Abstract Heating and cooling represent a significant portion of overall energy consumption of our society. Due to the diffusive nature of thermal energy, thermal insulation is critical for energy management to reduce energy waste and improve energy efficiency. Thermal insulation relies on the reduction of thermal conductivity of appropriate materials that are engineerable in compositions and structures. Hollow‐structured materials (HSMs) show a great promise in thermal insulation since the existence of high‐density gaseous voids breaks the continuity of heat‐transport pathways in the HSMs to lower their thermal conductivities efficiently. Herein, a timely overview of the recent progress in developing HSMs for thermal insulation is presented, with the focus on summarizing the strategies for creating gaseous voids in solid materials and thus synthesizing various HSMs. Systematic analysis of the documented results reveals the relationship of thermal conductivities of the HSMs and the size and density of voids, i.e., reducing the void size below ≈350 nm is more favorable to decrease the thermal conductivity of the HSMs because of the possible confinement effect originated from the nanometer‐sized voids. The challenges and promises of the HSMs faced in future research are also discussed.
Hu, Feng↗
Highly Ordered Eutectic Mesostructures via Template‐Directed Solidification within Thermally Engineered Templates
Template-directed self-assembly of solidifying eutectics results in emergence of unique microstructures due to diffusion constraints and thermal gradients imposed by the template. Here, the importance of selecting the template material based on its conductivity to control heat transfer between the template and the solidifying eutectic, and thus the thermal gradients near the solidification front, is demonstrated. Simulations elucidate the relationship between the thermal properties of the eutectic and template and the resultant microstructure. The overarching finding is that templates with low thermal conductivities are generally advantageous for forming highly organized microstructures. When electrochemically porosified silicon pillars (thermal conductivity < 0.3 Wm −1 K −1 ) are used as the template into which an AgCl-KCl eutectic is solidified, 99% of the unit cells in the solidified structure exhibit the same pattern. In contrast, when higher thermal conductivity crystalline silicon pillars (≈100 Wm −1 K −1 ) are utilized, the expected pattern is only present in 50% of the unit cells. The thermally engineered template results in mesostructures with tunable optical properties and reflectances nearly identical to the simulated reflectances of perfect structures, indicating highly ordered patterns are formed over large areas. This work highlights the importance of controlling heat flows in template-directed self-assembly of eutectics.
36 MATERIALS SCIENCE↗
The thermal stability of coronal loops by nonlinear diffusion asymptotics
A nonlinear reaction-diffusion equation and some additional constraints are derived which describe the time-dependent behavior of the temperature structure of the plasma in coronal loops. The equation is analyzed using nonlinear diffusion asymptotics, in particular singular perturbation techniques, and the results are interpreted in the context of the physical problem of the thermal stability and temporal behavior of the plasma. The results are consistent with the possibility of cyclic thermal behavior of the plasma, as suggested by Kuin and Martens (1982).
Pakkert, J. W.↗