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

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At least 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Low thermal conductivity in Bi 8 CsO 8 SeX 7 (X = Cl, Br) by combining different structural motifs

Understanding the structure–property relationships of materials in order to supress thermal conductivity is crucial for developing efficient thermoelectric generators and thermal barrier coatings. Low thermal conductivity materials can often contain a single dominant phonon scattering mechanism. Here, we highlight how combining different structural features into one material can aid in the design and identification of new materials with low thermal conductivities. We synthesise two new mixed-anion materials, Bi 8 CsO 8 SeX 7 (X = Cl and Br), with low thermal conductivities of 0.27(2) and 0.22(2) W m -1 K -1 respectively, measured along their c-axes at room temperature. The Bi 8 CsO 8 SeX 7 materials possess a combination of bond strength hierarchies, Cs + vacancies, and low frequency Cs + rattling. These different features significantly inhibit phonon transport along different crystallographic directions. Due to sharp bond strength contrast between the van der Waals gaps and [Bi 2 O 2 ] 2+ layers, the Bi 8 CsO 8 SeX 7 materials exhibit thermal conductivities <50% of the theoretical minimum when measured along the stacking direction. Conversely, the thermal conductivity associated with the ab-plane is reduced by Cs + rattling when compared to the structurally and compositionally related BiOCl.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Frequency-domain hot-wire sensor and 3D model for thermal conductivity measurements of reactive and corrosive materials at high temperatures

High temperature solids and liquids are becoming increasingly important in next-generation energy and manufacturing systems that seek higher efficiencies and lower emissions. Accurate measurements of thermal conductivity at high temperatures are required for the modeling and design of these systems, but commonly employed time-domain measurements can have errors from convection, corrosion, and ambient temperature fluctuations. Here, we describe the development of a frequency-domain hot-wire technique capable of accurately measuring the thermal conductivity of solid and molten compounds from room temperature up to 800 °C. Therefore, by operating in the frequency-domain, we can lock into the harmonic thermal response of the material and reject the influence of ambient temperature fluctuations, and we can keep the probed volume below 1 µl to minimize convection. The design of the microfabricated hot-wire sensor, electrical systems, and insulating wire coating to protect against corrosion is covered in detail. Furthermore, we discuss the development of a full three-dimensional multilayer thermal model that accounts for both radial conduction into the sample and axial conduction along the wire and the effect of wire coatings. The 3D, multilayer model facilitates the measurement of small sample volumes important for material development. A sensitivity analysis and an error propagation calculation of the frequency-domain thermal model are performed to demonstrate what factors are most important for thermal conductivity measurements. Finally, we show thermal conductivity measurements including model data fitting on gas (argon), solid (sulfur), and molten substances over a range of temperatures.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

A new model for the effective thermal conductivity of polycrystalline solids

We introduce a novel model for the effective thermal conductivity of polycrystalline solids based on the thin-interface description of grain boundaries (GBs). In contrast to existing models, our new model treats a GB as an autonomous “phase” with its own thermal conductivity. The Kapitza resistance/conductance of a thin interface is then derived in terms of the interface thermal conductivity and width. In turn, the effective thermal conductivity of polycrystals is derived in terms of grain size, grain and GB conductivities, and GB width. This treatment allows the model to simulate the change of the Kapitza resistance/conductance with segregation/doping, GB structure/phase transition, or GB decohesion. Moreover, since the model assumes a finite width for GBs, it is expected to give better predictions than its sharp-interface-based counterparts for nanoscale grains. The predictions of the new model deviate from the corresponding ones from existing models by 1%–100% as the grain size approaches the GB width. High-fidelity finite-element simulations were conducted to validate the predictions of the new model. These simulations proved the higher accuracy of the new model. We also discuss how to generalize this treatment to other types of interfaces in heterogeneous materials. The advantages and limitations of the new model are summarized, and some future directions are highlighted.

36 MATERIALS SCIENCE↗
DOE OSTI2023

High conductivity in Ge-doped AlN achieved by a non-equilibrium process

Highly conductive Ge-doped AlN with conductivity of 0.3 (Ω cm) −1 and electron concentration of 2 × 10 18 cm −3 was realized via a non-equilibrium process comprising ion implantation and annealing at a moderate thermal budget. Similar to a previously demonstrated shallow donor state in Si-implanted AlN, Ge implantation also showed a shallow donor behavior in AlN with an ionization energy ∼80 meV. Ge showed a 3× higher conductivity than its Si counterpart for a similar doping level. Photoluminescence spectroscopy indicated that higher conductivity for Ge-doped AlN was achieved primarily due to lower compensation. This is the highest n-type conductivity reported for AlN doped with Ge to date and demonstration of technologically useful conductivity in Ge-doped AlN.

Bagheri, Pegah↗
DOE OSTI2026

Seamlessly joining length scales: From atomistic thermal graphs to anisotropic continuum conductivity

Thermal transport in complex solids is governed by local structure, defects, and anisotropy, yet most continuum models still rely on oversimplified and homogenized conductivities. Here, we bridge atomistic and continuum descriptions by building finite element (FE) models directly from the site-projected thermal conductivity (SPTC), an atomic-level decomposition of the Green–Kubo thermal conductivity. We introduce a toolkit, the “Simulator Collection for Atomic-to-Continuum Scales (SCACS)”, which uses a graph neural network to predict SPTC on large atomic structures, coarse-grains these fields into anisotropic conductivity tensors, and embeds them into the heat-flow FE equation with a customized, anisotropy-aware adaptive mesh refinement scheme. Applied to silicon nanostructures, the resulting FE models act as representative volume elements, reproduce bulk conductivities, and capture interfacial and defect-driven anisotropy while maintaining thermodynamic consistency. Additionally, SCACS predicts experimental conductance trends and fields. This work demonstrates a general route for transferring atomistic transport information into device-scale thermal simulations with physics-based approximations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Size Effects in the Thermal Conductivity of Amorphous Polymers

Manipulating thermal conductivity through nanoengineering is of critical importance to advance technologies, such as soft robotics, artificial skin, wearable electronics, batteries, thermal insulation, and thermoelectrics. Here, by examining amorphous polymers, including polystyrene, polypropylene, polyethylene, and ethylene vinyl alcohol, using molecular dynamics simulations, we find that the thermal conductivities of amorphous polymers can be reduced below their amorphous limit by size effects. Size-dependent thermal transport in amorphous materials is decomposed into crystalline, crystalline-to-amorphous, and amorphous regimes. In the amorphous regime, the mean free path of propagating heat carriers can range from tens of nanometers to more than 100 nm, contributing 16%–36% of the total thermal conductivity. A two-channel model that combines no size effect (i.e., difusons and locons) and size effect (i.e., propagons) is proposed to account for size-dependent thermal conductivity. We also find that the presence of charged molecules in polymers can significantly affect the thermal conductivity and its size effects due to electrostatic interactions. Overall, this work provides insights into the thermal conductivity of amorphous polymers that will have a broad impact on the nano- and chemical engineering of polymers for various energy-related applications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Thermal conductivity and its relation to atomic structure for symmetrical tilt grain boundaries in silicon

We perform a systematic study of thermal resistance and conductance of tilt grain boundaries (GBs) in Si using classical molecular dynamics. The GBs studied are naturally divided into three groups according to the structural units forming the GB core. In this work we find that, within each group, the GB thermal conductivity strongly correlates with the excess GB energy. All three groups predict nearly the same GB conductivity extrapolated to the high-energy limit. This limiting value is close to the thermal conductivity of amorphous Si, suggesting similar heat transport mechanisms. While the lattice thermal conductivity decreases with temperature, the GB conductivity slightly increases. However, at high temperatures it turns over and starts decreasing if the GB structure undergoes a premelting transformation. Analysis of vibrational spectra of GBs resolved along different directions sheds light on the mechanisms of their thermal resistance. The existence of alternating tensile and compressive atomic environments in the GB core gives rise to localized vibrational modes, frequency gaps creating acoustic mismatch with lattice phonons, and anharmonic vibrations of loosely bound atoms residing in open atomic environments.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Concomitant appearance of conductivity and superconductivity in (111) LaAlO 3 /SrTiO 3 interface with metal capping

In epitaxial polar-oxide interfaces, conductivity sets in beyond a finite number of monolayers (ML). This threshold for conductivity is explained by accumulating sufficient electric potential to initiate charge transfer to the interface. Here we experimentally and theoretically study the LaAlO 3 /SrTiO 3 (111) interface where a critical thickness $t_c$ of nine epitaxial LaAlO 3 ML is required to turn the interface from insulating to conducting and even superconducting. In this work, we show that $t_c$ decreases to 3 ML when depositing a cobalt overlayer (capping) and 6 ML for platinum capping. The latter result contrasts with the (001) interface, where platinum capping increases $t_c$ beyond the bare interface. Our density functional theory calculations with a Hubbard U term confirm the observed threshold for conductivity for the bare and the metal-capped interfaces. Interestingly, conductivity appears concomitantly with superconductivity for metal/LaAlO 3 /SrTiO 3 (111) interfaces, in contrast with the metal/LaAlO 3 /SrTiO 3 (001) interfaces where conductivity appears without superconductivity. We attribute this dissimilarity to the different orbital polarization of eg for the (111) versus dxy for the (001) interface.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Higher Hall conductivity from a single wave function: Obstructions to symmetry-preserving gapped edge of (2+1)-dimensional topological order

A (2+1)D topologically ordered phase with U(1) symmetry may or may not have a symmetric gapped edge state, even if both thermal and electric Hall conductivity are vanishing. It has recently been discovered that there are “higher” versions of Hall conductivity valid for fermionic fractional quantum Hall (FQH) states that obstruct symmetry-preserving gapped edge states beyond thermal and electric Hall conductivity. In this paper, we show that one can extract higher Hall conductivity from a single wave function of an FQH state, by evaluating the expectation value of the “partial rotation” unitary, which is a combination of partial spatial rotation and a U(1) phase rotation. This result is verified numerically with the fermionic Laughlin state with 𝜈=1/3 and 1/5, as well as the non-Abelian Moore-Read state. Together with topological entanglement entropy, we prove that the expectation values of the partial rotation completely determine if a bosonic/fermionic Abelian topological order with U(1) symmetry has a symmetry-preserving gappable edge state or not. We also show that thermal and electric Hall conductivity of Abelian topological order can be extracted by partial rotations. Even in non-Abelian FQH states, partial rotation provides the Lieb-Schultz-Mattis type theorem constraining the low-energy spectrum of the bulk-boundary system. The generalization of higher Hall conductivity to the case with Lie group symmetry is also presented.

2-dimensional systems↗
DOE OSTI2020

Contribution of the Hydroxyl Group on Interfacial Heat Conduction of Monohydric Alcohols: A Molecular Dynamics Study

Monohydric alcohols have been used as promising phase change materials (PCMs) for low-temperature latent heat storage. However, the heat storage/retrieval rates are limited due to the low thermal conductivity of such alcohols. In this work, nonequilibrium molecular dynamics (NEMD) simulations were performed to study the microscopic heat conduction in example monohydric alcohols, i.e., 1-dodecanol (C12H26O), 1-tetradecanol (C14H30O), and 1-hexadecanol (C16H34O). A simplified ideal crystal model was proposed to exploit the potential for improving the thermal conductivity of monohydric alcohols. The effect of ideal crystalline structures, especially the contribution of the hydroxyl group, on the microscopic heat conduction process was analyzed. The thermal conductivity of the ideal crystals of the various monohydric alcohols was predicted to be more than twice as compared to that of their respective solids. The major thermal resistance in the ideal crystals was found around the molecular interfaces, as a result of the excellent heat conduction performance along the linear molecular chains. The calculated vibrational density of states (VDOS) and interfacial heat transfer were then investigated. When the interfaces are surrounded by hydroxyl groups as walls, strong hydrogen bond (HB) interactions were observed. The interfacial heat transfer coefficient of the ideal crystalline structures of 1-tetradecanol was found to reach up to ~735.6 MW/m2 W. It was elucidated that the high interfacial heat transfer rate is clearly related to the stronger intermolecular interactions.

Engineering↗
DOE OSTI2025

Controlled phosphate doping into nanoscopic SiO 2 proton conducting membranes

This article describes a method to introduce phosphate (PO 4 ) into SiO 2 atomic layer deposition (ALD) films in a self-limiting fashion. The method involves the use of a less common phosphate precursor, trimethyl phosphite [P(OMe) 3 ], to introduce PO 4 as a low-level dopant, <1 at. %, into a SiO 2 ALD process using bis(ethylmethylamino)silane and a modified O 3 conversion. P(OMe) 3 does not deposit a film with typical oxygen sources but incorporates as PO 4 in an ABC-type ALD scheme at deposition temperatures ranging from 100 to 300 °C. Addition of up to ∼1 at. % of PO 4 does not significantly impact the film density or concentrations of carbon and nitrogen impurities, which are both <0.4 at. %. Despite the relatively low dopant concentrations, PO 4 incorporation is shown to have a large impact on transport properties of the film. When explored as proton (H + )-conducting membranes, undoped SiO 2 ALD films showed H + conductivities (3 × 10 −6 –8 × 10 −5 S cm −1 ) and low H 2 permeabilities (<10 −9 cm 2 s −1 ) when measured at room temperature. The addition of PO 4 is shown to increase H + conductivity to 2 × 10 −4 S cm −1 , while maintaining low H 2 permeability of <10 −9 cm 2 s −1 . The ratio of H + conductivity to H 2 permeability, a key performance metric for H + -conducting membranes used in water electrolyzers, exceeds that of commercial Nafion-117 membranes. Here, the moderate H + conductivity and very low H 2 permeability of PO 4 -doped SiO 2 films make them promising candidates as fluorine-free replacements for Nafion in applications such as water electrolysis, hydrogen fuel cells, and redox flow batteries.

Atomic layer deposition↗
DOE OSTI2021

Interpreting Ionic Conductivity for Polymer Electrolyte Fuel Cell Catalyst Layers with Electrochemical Impedance Spectroscopy and Transmission Line Modeling

A cathode catalyst layer containing optimally distributed ionomer is critical to reduce the platinum loading and increase its utilization in polymer electrolyte fuel cells. Here, electrochemical impedance spectroscopy (EIS) was used to measure effective ionic conductivity of pseudo catalyst layers (PCLs) at a relative humidity (RH) range of 50%-120%. These results are compared to previous work using the hydrogen pump (HP) method. EIS effective ionic conductivity results reported here are higher than those from the HP because in the HP set-up ionic pathways must be effectively connected through the PCL to be counted, whereas in the EIS measurement, ionomer segments that are in contact with the membrane but are not effectively connected all the way through the PCL can be detected. Double layer capacitances and effective ionic conductivities of Pt/C catalyst layers with various supports and ionomer to carbon (I/C) ratios were studied. High surface area carbon support resulted in a lower effective ionic conductivity compared to the graphitized carbon support due to worse ionomer dispersion. Effective ionic conductivities of Pt/C layers were compared to that of PCLs. On average, effective ionic conductivities of Pt/C layers were higher than PCLs because of possible carbon agglomeratio n within the PCLs.

25 ENERGY STORAGE↗
DOE OSTI2025

On the Source of Conductivity in Alkaline Zn Anodes: Zn Percolation and ZnO Bridging

Alkaline Zn anodes are fundamental to commercial Zn-MnO 2 batteries as well as emerging rechargeable designs. In these electrodes, Zn particles are both the active material and source of electronic conduction. However, there are known cases in which electronic connectivity between Zn particles or the current collecting pin is lost even though the battery continues to function. Here we use X-ray computed tomography (CT) of AA batteries to demonstrate several examples of Zn particle-to-particle connectivity breakdown, which is observed even in cases at relatively high discharge rate. This indicates maintenance of the electronic network through the less-conductive ZnO discharge product. We introduce a new equation for electronic conductivity maintained through bridges of ZnO formed between percolating Zn particles. This necessitates discarding the Bruggeman correlation and instead redefining effective electronic conductivity using percolation theory. We demonstrate that such a model for conduction enables prediction of an inverted reaction zone, which is an experimentally observed case in which significant Zn dissolution and ZnO formation occurs heavily near the current collecting pin. Current computational Zn-MnO 2 models never predict an inverted reaction zone, and thus the updated conductivity enables models to accurately explain a wider range of experimental conditions.

Guida, Dominick P. [Northeastern Univ., Boston, MA↗
DOE OSTI2025

An Instrumented Capsule Design to Measure Thermal Conductivity in Miniature UO2 Specimens

Numerous separate effects irradiations of miniature nuclear fuel specimens have been conducted in the High Flux Isotope Reactor (HFIR) under the experimental platform designated as MiniFuel. MiniFuel is a static irradiation capability in which microstructural evolution and fuel performance phenomena are observed during postirradiation examination thereby offering a snapshot of the terminal fuel characteristics. This approach inherently requires fielding an irradiation where the experimental conditions are determined using predictive models and the pertinent outcomes are measured at the end of the test. Static irradiations can provide useful insights to the relationships between fuel performance and the pivotal irradiation conditions, namely temperature and burnup, but the ability to monitor fuel performance in situ would further support fuel development and qualification. To this end, an instrumented experiment design is being developed at Oak Ridge National Laboratory to capture thermal conductivity degradation and fission gas release during HFIR irradiation. These phenomena will be monitored using unique capsule designs that each target a different phenomenon. This paper details the thermal conductivity capsule (TCC) design and its expected performance envelope as determined using computer models. Each TCC will contain a miniature UO2 disc specimen (~0.5 mm thick × 5 mm diameter) sandwiched between metallic slugs with embedded thermocouples. The coupling of in situ temperature measurements, known thermal conductivity of the metallic components, and heat generation rates computed using high-fidelity neutronics models make the thermal conductivity measurement possible. This paper describes the reactor physics and heat transfer models used to predict the capsule’s performance and the methodology for calculating the fuel specimen’s thermal conductivity from the thermocouple measurements.

Gorton, Jacob [ORNL] (ORCID:0000000269806083)↗
DOE OSTI2022

Elucidating the Determinants of Alkali Ionic Conductivity in Oxide and Sulfide Frameworks

The aim of this project is to elucidate the structural and chemical factors determining alkali conductivity in oxide and sulfide frameworks using large scale first principles calculations and topological analysis. The facile conduction of alkali ions in oxide and sulfide host structures is of critical importance in energy storage. Today, the dominant form of energy storage in portable electronics is the rechargeable alkali-ion battery, a device that functions entirely on the basis of the reversible transport of alkali ions. The Li+/Na+ conductivity of a cathode has a direct influence on the rate capability of a Li/Na-ion battery, i.e., the speed at which it can be charged and discharged. Alkali conductivity is arguably of even greater importance in the solid electrolytes currently being investigated for high safety, high energy all-solid-state batteries. The research performed in this project has provided critical new insights into the diffusion mechanisms in state-of-the-art alkali superionic conductors such as Li 7 P 3 S 11 , Li 3 OCl 1-x Br x anti-perovskite, argyrodite Li 6 PS 5 Cl. Two potential novel lithium superionic conductors (Li 3 Y(PS 4 ) 2 and Li 5 PS 4 Cl 2 ) with improved electrochemical stabilities were predicted. We have also conducted in-depth studies into alkali conduction in several important classes of electrodes, including the layered P2 NaMO 2 oxides and the highly promising novel disordered rock salt Li 3+x V 2 O 5 anode for high-rate applications. This project has resulted in more than 10 peer-reviewed articles in highly regarded journals as well as a new open-source software framework (pymatgen-analysis-diffusion) that is widely used by the materials research community for the study of diffusion in materials.

25 ENERGY STORAGE↗
DOE OSTI2022

Investigation of Ga 2 O 3 as a new transparent conductive oxide for photovoltaics applications

This small innovation project intended to leverage recent activity and advances in ultrawide-bandgap oxide power electronics toward the investigation of Ga 2 O 3 as a transparent conductive oxide (TCO) for use in photovoltaics (PV). Ga 2 O 3 ’s theoretical advantage over incumbent TCOs is its very large bandgap of 4.8 eV, ensuring optical transparency of photons with λ ≥ 260 nm, effectively the full terrestrial solar spectrum. At the time of proposal writing, literature on Ga 2 O 3 as a TCO/optical material was relatively sparse — what little existed was focused on for UV sensors and/or emitters, with none related to PV. As such, this project was intended to help determine the potential of Ga 2 O 3 as a PV-oriented TCO by investigating its deposition using tools common to the PV and electronics industries — atomic layer deposition (ALD) and RF sputtering (RS), both of which are already used in PV manufacturing — and its resultant optical and electronic properties. Final project goals were to test its application to Si and III-V solar cells. Controllable film thickness and excellent uniformity was established for both methods deposition methods, with ALD providing higher precision for thinner films and RS more effective for growing thicker films. The as-deposited films were found to be amorphous in nature. Spectroscopic ellipsometry (SE) confirmed bandgaps of at least 4.8 eV and non-parasitic absorption across both AM0 and AM1.5G spectra; a refractive index approaching the expected value of 1.8 was also observed, with some degree of tunability based on process parameters. Using this initial optical data, a transfer matrix model, which interfaces with in-house EQE and LIV models, was developed to simulate Ga 2 O 3 optical effects on various solar cells, included potential in antireflection coatings (ARCs). Despite promising optical properties, the resultant resistivity / conductivity metrics did not meet expectations, regardless of deposition process. Although thick RS-deposited films, using both undoped and 1 at% Ge (n-type) doped sintered targets — demonstrated high net carrier concentrations (via C-V), and low specific resistance Ohmic contacts were demonstrated, transmission line measurements (TLM) showed very high resistivity. Further analysis indicated high vertical film conductivity, but very low lateral conductivity. Deeper characterization revealed a relatively high density of nano/microcrystalline inclusions that were ostensibly the source of the vertical conductivity, with the amorphous matrix serving as an effective insulator (likely due to high concentrations of electronic trap states). Despite extensive work to increase film polycrystallinity — demonstrated via high temperature annealing — sufficient lateral conductivity for TCO use was not achieved. The final phase of the project shifted focus toward investigation of ALD-deposited Ga 2 O 3 ’s potential as a passivant and/or passivating contact for both Si and III-V solar cells, with expectation of performance similar to Al 2 O 3 . However, initial rounds of testing using our baseline ALD process yielded minimal (but not quite zero) passivation of both GaInP and Si surfaces. Dielectric passivation is well-known to be highly process sensitive; given the unoptimized nature of the process used, this work was deemed inconclusive. The final outlook with respect to feasibility of Ga 2 O 3 as a PV-oriented TCO is, ultimately, still uncertain. The work performed in this project confirmed the optical properties and deposition methods, but the achieved electrical properties do not meet technological needs; literature reports in recent years are somewhat inconsistent and potentially untrustworthy, but generally appear to be in line with our results. At the very least it is clear that, should Ga 2 O 3 still be under consideration for PV TCO and/or selective contact applications, a significant amount of optimization and study is still needed.

14 SOLAR ENERGY↗
DOE OSTI2022

Modeling the cooldown of cryocooler conduction-cooled devices

Cryocooler conduction cooled devices can experience significant cooldown time due to lower available cooling capacity compares to convection cooled devices. Therefore, the cooldown time is an important design parameter for conduction cooled devices. This article introduces a framework developed in Python for calculating the cooldown profiles and cooldown time of cryocooler conduction-cooled devices such as superconducting magnets and accelerator cavities. The cooldown time estimation problem is essentially a system of ordinary first-order differential equations comprising the material properties (temperature dependent thermal conductivity and specific heat capacity) of the components intertwined with the prevailing heat transfer channels (conduction, radiation, and heat flow across pressed contacts) and the cryocooler capacity. The formulation of this ODE system is first presented. This ODE system is then solved using the in-built Python library odeint. A case study is presented comprising a small cryocooler conduction-cooled copper stabilized niobium-titanium magnet. The case study is supplemented with the Python script enabling the reader to simply tweak the device design parameters and optimize the design from the point of view of slow/fast cooldown.

43 PARTICLE ACCELERATORS↗
NASA NTRS1962

Estimated Viscosities and Thermal Conductivities of Gases at High Temperatures

Viscosities and thermal conductivities, suitable for heat-transfer calculations, were estimated for about 200 gases in the ground state from 100 to 5000 K and 1-atmosphere pressure. Free radicals were included, but excited states and ions were not. Calculations for the transport coefficients were based upon the Lennard-Jones (12-6) potential for all gases. This potential was selected because: (1) It is one of the most realistic models available and (2) intermolecular force constants can be estimated from physical properties or by other techniques when experimental data are not available; such methods for estimating force constants are not as readily available for other potentials. When experimental viscosity data were available, they were used to obtain the force constants; otherwise the constants were estimated. These constants were then used to calculate both the viscosities and thermal conductivities tabulated in this report. For thermal conductivities of polyatomic gases an Eucken-type correction was made to correct for exchange between internal and translational energies. Though this correction may be rather poor at low temperatures, it becomes more satisfactory with increasing temperature. It was not possible to obtain force constants from experimental thermal conductivity data except for the inert atoms, because most conductivity data are available at low temperatures only (200 to 400 K), the temperature range where the Eucken correction is probably most in error. However, if the same set of force constants is used for both viscosity and thermal conductivity, there is a large degree of cancellation of error when these properties are used in heat-transfer equations such as the Dittus-Boelter equation. It is therefore concluded that the properties tabulated in this report are suitable for heat-transfer calculations of gaseous systems.

HEAT TRANSFER↗