Bernstein, N.; Feldman, J. L.; Singh, David J.
2010-04-05
While the thermal conductivity of the filled skutterudites has been of great interest it had not been calculated within a microscopic theory. Here a central force, Guggenheim-McGlashen, model with parameters largely extracted from first-principles calculations and from spectroscopic data, specific to LaFe{sub 4} Sb{sub 12} or CoSb{sub 3} , is employed in a Green-Kubo/molecular dynamics calculation of thermal conductivity as a function of temperature. We find that the thermal conductivity of a filled solid is more than a factor of two lower than that of an unfilled solid, assuming the “framework” interatomic force parameters are the same between filled and unfilled solids, and that this decrease is almost entirely due to the cubic anharmonic interaction between filling and framework atoms. In addition, partially as a test of our models, we calculate thermal expansivity and isotropic atomic mean-square displacements using both molecular dynamics and lattice dynamics methods. These quantities are in reasonable agreement with experiment, increasing our confidence in the anharmonic parameters of our models. We also find an anomalously large filling-atom mode Gruneisen parameter that is apparently observed for a filled skutterudite and is observed in a clathrate.
Calculated transport properties of CdO: Thermal conductivity and thermoelectric power factor
NASA Astrophysics Data System (ADS)
Lindsay, L.; Parker, D. S.
2015-10-01
We present first-principles calculations of the thermal and electronic transport properties of the oxide semiconductor CdO. In particular, we find from theory that the accepted thermal conductivity κ value of 0.7 W m-1K-1 is approximately one order of magnitude too small; our calculations of κ of CdO are in good agreement with recent measurements. We also find that alloying of MgO with CdO is an effective means to reduce the lattice contribution to κ , despite MgO having a much larger thermal conductivity. We further consider the electronic structure of CdO in relation to thermoelectric performance, finding that large thermoelectric power factors may occur if the material can be heavily doped p type. This work develops insight into the nature of thermal and electronic transport in an important oxide semiconductor.
Calculated transport properties of CdO: thermal conductivity and thermoelectric power factor
Lindsay, Lucas R.; Parker, David S.
2015-10-01
We present first principles calculations of the thermal and electronic transport properties of the oxide semiconductor CdO. In particular, we find from theory that the accepted thermal conductivity κ value of 0.7 Wm^{-1}K^{-1} is approximately one order of magnitude too small; our calculations of κ of CdO are in good agreement with recent measurements. We also find that alloying of MgO with CdO is an effective means to reduce the lattice contribution to κ, despite MgO having a much larger thermal conductivity. We further consider the electronic structure of CdO in relation to thermoelectric performance, finding that large thermoelectric power factors may occur if the material can be heavily doped p-type. This work develops insight into the nature of thermal and electronic transport in an important oxide semiconductor.
Calculated transport properties of CdO: thermal conductivity and thermoelectric power factor
Lindsay, Lucas R.; Parker, David S.
2015-10-01
We present first principles calculations of the thermal and electronic transport properties of the oxide semiconductor CdO. In particular, we find from theory that the accepted thermal conductivity κ value of 0.7 Wm-1K-1 is approximately one order of magnitude too small; our calculations of κ of CdO are in good agreement with recent measurements. We also find that alloying of MgO with CdO is an effective means to reduce the lattice contribution to κ, despite MgO having a much larger thermal conductivity. We further consider the electronic structure of CdO in relation to thermoelectric performance, finding that large thermoelectric powermore » factors may occur if the material can be heavily doped p-type. This work develops insight into the nature of thermal and electronic transport in an important oxide semiconductor.« less
Bock, Steffen; Bich, Eckard; Vogel, Eckhard; Dickinson, Alan S; Vesovic, Velisa
2004-05-01
The transport properties of pure carbon dioxide have been calculated from the intermolecular potential using the classical trajectory method. Results are reported in the dilute-gas limit for thermal conductivity and thermomagnetic coefficients for temperatures ranging from 200 K to 1000 K. Three recent carbon dioxide potential energy hypersurfaces have been investigated. Since thermal conductivity is influenced by vibrational degrees of freedom, not included in the rigid-rotor classical trajectory calculation, a correction for vibration has also been employed. The calculations indicate that the second-order thermal conductivity corrections due to the angular momentum polarization (< 2%) and velocity polarization (< 1%) are both small. Thermal conductivity values calculated using the potential energy hypersurface by Bukowski et al. (1999) are in good agreement with the available experimental data. They underestimate the best experimental data at room temperature by 1% and in the range up to 470 K by 1%-3%, depending on the data source. Outside this range the calculated values, we believe, may be more reliable than the currently available experimental data. Our results are consistent with measurements of the thermomagnetic effect at 300 K only when the vibrational degrees of freedom are considered fully. This excellent agreement for these properties indicates that particularly the potential surface of Bukowski et al. provides a realistic description of the anisotropy of the surface. PMID:15267716
Ab initio calculation of mechanical and thermal properties of U2Mo intermetallic
NASA Astrophysics Data System (ADS)
Jaroszewicz, S.; Losada, E. L.; Garcés, J. E.; Mosca, H. O.
2013-10-01
We present a study of structural, elastic and thermodynamic properties of tetragonal (C11b) U2Mo by means of density-functional theory based calculations using full-potential linearized augmented plane wave method. In this approach the generalized gradient approximation were used for the exchange-correlation potential calculation. The optimized lattice parameters are in excellent agreement with the experimental data. Through the Debye-Grüneisen model the temperature and pressure dependence of equation of state, bulk modulus, thermal expansion and specific heat have been obtained and discussed in the range of pressure 0-20 GPa and the temperature 0-800 K.
Elastic and Thermal Properties of Silicon Compounds from First-Principles Calculations
NASA Astrophysics Data System (ADS)
Hou, Haijun; Zhu, H. J.; Cheng, W. H.; Xie, L. H.
2016-07-01
The structural and elastic properties of V-Si (V3Si, VSi2, V5Si3, and V6Si5) compounds are studied by using first-principles method. The calculated equilibrium lattice parameters and formation enthalpy are in good agreement with the available experimental data and other theoretical results. The calculated results indicate that the V-Si compounds are mechanically stable. Elastic properties including bulk modulus, shear modulus, Young's modulus, and Poisson's ratio are also obtained. The elastic anisotropies of V-Si compounds are investigated via the three-dimensional (3D) figures of directional dependences of reciprocals of Young's modulus. Finally, based on the quasi-harmonic Debye model, the internal energy, Helmholtz free energy, entropy, heat capacity, thermal expansion coefficient, Grüneisen parameter, and Debye temperature of V-Si compounds have been calculated.
NASA Astrophysics Data System (ADS)
Vila, F. D.; Rehr, J. J.
Effects of thermal vibrations are essential to obtain a more complete understanding of the properties of complex materials. For example, they are important in the analysis and simulation of x-ray absorption spectra (XAS). In previous work we introduced an ab initio approach for a variety of vibrational effects, such as crystallographic and XAS Debye-Waller factors, Debye and Einstein temperatures, and thermal expansion coefficients. This approach uses theoretical dynamical matrices from which the locally-projected vibrational densities of states are obtained using a Lanczos recursion algorithm. In this talk I present recent improvements to our implementation, which permit simulations of more complex materials with up to two orders of magnitude larger simulation cells. The method takes advantage of parallelization in calculations of the dynamical matrix with VASP. To illustrate these capabilities we discuss two problems of considerable interest: negative thermal expansion in ZrW2O8; and local inhomogeneities in the elastic properties of supported metal nanoparticles. Both cases highlight the importance of a local treatment of vibrational properties. Supported by DOE Grant DE-FG02-03ER15476, with computer support from DOE-NERSC.
NASA Astrophysics Data System (ADS)
Zhou, Jiawei; Liao, Bolin; Chen, Gang
2016-04-01
The transport properties of semiconductors are key to the performance of many solid-state devices (transistors, data storage, thermoelectric cooling and power generation devices, etc). An understanding of the transport details can lead to material designs with better performances. In recent years simulation tools based on first-principles calculations have been greatly improved, being able to obtain the fundamental ground-state properties of materials (such as band structure and phonon dispersion) accurately. Accordingly, methods have been developed to calculate the transport properties based on an ab initio approach. In this review we focus on the thermal, electrical, and thermoelectric transport properties of semiconductors, which represent the basic transport characteristics of the two degrees of freedom in solids—electronic and lattice degrees of freedom. Starting from the coupled electron-phonon Boltzmann transport equations, we illustrate different scattering mechanisms that change the transport features and review the first-principles approaches that solve the transport equations. We then present the first-principles results on the thermal and electrical transport properties of semiconductors. The discussions are grouped based on different scattering mechanisms including phonon-phonon scattering, phonon scattering by equilibrium electrons, carrier scattering by equilibrium phonons, carrier scattering by polar optical phonons, scatterings due to impurities, alloying and doping, and the phonon drag effect. We show how the first-principles methods allow one to investigate transport properties with unprecedented detail and also offer new insights into the electron and phonon transport. The current status of the simulation is mentioned when appropriate and some of the future directions are also discussed.
NASA Technical Reports Server (NTRS)
Cleghorn, T. F.
1994-01-01
MIPROPS is a set of programs which gives the thermophysical and transport properties of selected fluids. Although these programs are written in FORTRAN 77 for implementation on microcomputers, they are direct translations of interactive FORTRAN IV programs which were originally developed for large mainframes. MIPROPS calculates the properties of fluids in both the liquid and vapor states over a wide range of temperatures and pressures. The fluids included are: helium, parahydrogen, nitrogen, oxygen, argon, nitrogen trifluoride, methane, ethylene, ethane, propane, and iso- and normal butane. All of the programs except for the helium program utilize the same mathematical model of the equation of state. A separate program was necessary for helium, as the model for the helium thermodynamic surface is of a different form. The input variables are any two of pressure, density, or temperature for the single phase regions, and either pressure or temperature for the saturated liquid or vapor states. The output is pressure, density, temperature, internal energy, enthalpy, entropy, specific heat capacities, and speed of sound. In addition, viscosity, thermal conductivity, and dielectric constants are calculated for most of the fluids. The user can select either a single point or a table of output values for a specified temperature range, and can display the data either in engineering or metric units. This machine independent FORTRAN 77 program was implemented on an IBM PC XT with an MS-DOS 3.21 operating system. It has a memory requirement of approximately 100K. The program was developed in 1986.
NASA Astrophysics Data System (ADS)
Mebrouki, M.; Ouahrani, T.; Çiftci, Y. Öztekin
2016-07-01
Using a toolkit of theoretical techniques comprising ab initio density functional theory calculations and quasiharmonic approximation, we investigate temperature dependence of dynamical properties of BaVO_3 perovskite. This interest is triggered by the fact that, recently, it was possible to synthesize a BaVO_3 perovskite, in a cubic phase, at high pressure and temperature. First-principle calculations are achieved thanks to recent development in numerical facilities, especially phonon dispersion curves which are then fully obtained. Elastic constants of the compound are dependent on temperature due to the inevitable anharmonic effects in solids. We show that at low temperature, the full account of the thermal effects incorporating the phonon densities and Sommerfeld model is more appropriate to calculate the thermal properties of a metal.
NASA Astrophysics Data System (ADS)
Nagabalasubramanian, P. B.; Periandy, S.; Karabacak, Mehmet; Govindarajan, M.
2015-06-01
The solid phase FT-IR and FT-Raman spectra of 4-vinylcyclohexene (abbreviated as 4-VCH) have been recorded in the region 4000-100 cm-1. The optimized molecular geometry and vibrational frequencies of the fundamental modes of 4-VCH have been precisely assigned and analyzed with the aid of structure optimizations and normal coordinate force field calculations based on density functional theory (DFT) method at 6-311++G(d,p) level basis set. The theoretical frequencies were properly scaled and compared with experimentally obtained FT-IR and FT-Raman spectra. Also, the effect due the substitution of vinyl group on the ring vibrational frequencies was analyzed and a detailed interpretation of the vibrational spectra of this compound has been made on the basis of the calculated total energy distribution (TED). The time dependent DFT (TD-DFT) method was employed to predict its electronic properties, such as electronic transitions by UV-Visible analysis, HOMO and LUMO energies, molecular electrostatic potential (MEP) and various global reactivity and selectivity descriptors (chemical hardness, chemical potential, softness, electrophilicity index). Stability of the molecule arising from hyper conjugative interaction, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. Atomic charges obtained by Mulliken population analysis and NBO analysis are compared. Thermodynamic properties (heat capacity, entropy and enthalpy) of the title compound at different temperatures are also calculated.
Nagabalasubramanian, P B; Periandy, S; Karabacak, Mehmet; Govindarajan, M
2015-06-15
The solid phase FT-IR and FT-Raman spectra of 4-vinylcyclohexene (abbreviated as 4-VCH) have been recorded in the region 4000-100cm(-1). The optimized molecular geometry and vibrational frequencies of the fundamental modes of 4-VCH have been precisely assigned and analyzed with the aid of structure optimizations and normal coordinate force field calculations based on density functional theory (DFT) method at 6-311++G(d,p) level basis set. The theoretical frequencies were properly scaled and compared with experimentally obtained FT-IR and FT-Raman spectra. Also, the effect due the substitution of vinyl group on the ring vibrational frequencies was analyzed and a detailed interpretation of the vibrational spectra of this compound has been made on the basis of the calculated total energy distribution (TED). The time dependent DFT (TD-DFT) method was employed to predict its electronic properties, such as electronic transitions by UV-Visible analysis, HOMO and LUMO energies, molecular electrostatic potential (MEP) and various global reactivity and selectivity descriptors (chemical hardness, chemical potential, softness, electrophilicity index). Stability of the molecule arising from hyper conjugative interaction, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. Atomic charges obtained by Mulliken population analysis and NBO analysis are compared. Thermodynamic properties (heat capacity, entropy and enthalpy) of the title compound at different temperatures are also calculated. PMID:25795608
Properties of Solar Thermal Fuels by Accurate Quantum Monte Carlo Calculations
NASA Astrophysics Data System (ADS)
Saritas, Kayahan; Ataca, Can; Grossman, Jeffrey C.
2014-03-01
Efficient utilization of the sun as a renewable and clean energy source is one of the major goals of this century due to increasing energy demand and environmental impact. Solar thermal fuels are materials that capture and store the sun's energy in the form of chemical bonds, which can then be released as heat on demand and charged again. Previous work on solar thermal fuels faced challenges related to the cyclability of the fuel over time, as well as the need for higher energy densities. Recently, it was shown that by templating photoswitches onto carbon nanostructures, both high energy density as well as high stability can be achieved. In this work, we explore alternative molecules to azobenzene in such a nano-templated system. We employ the highly accurate quantum Monte Carlo (QMC) method to predict the energy storage potential for each molecule. Our calculations show that in many cases the level of accuracy provided by density functional theory (DFT) is sufficient. However, in some cases, such as dihydroazulene, the drastic change in conjugation upon light absorption causes the DFT predictions to be inconsistent and incorrect. For this case, we compare our QMC results for the geometric structure, band gap and reaction enthalpy with different DFT functionals.
NASA Astrophysics Data System (ADS)
Hamioud, L.; Boumaza, A.; Touam, S.; Meradji, H.; Ghemid, S.; El Haj Hassan, F.; Khenata, R.; Omran, S. Bin
2016-06-01
The present paper aims to study the structural, electronic, optical and thermal properties of the boron nitride (BN) and BAs bulk materials as well as the BNxAs1-x ternary alloys by employing the full-potential-linearised augmented plane wave method within the density functional theory. The structural properties are determined using the Wu-Cohen generalised gradient approximation that is based on the optimisation of the total energy. For band structure calculations, both the Wu-Cohen generalised gradient approximation and the modified Becke-Johnson of the exchange-correlation energy and potential, respectively, are used. We investigated the effect of composition on the lattice constants, bulk modulus and band gap. Deviations of the lattice constants and the bulk modulus from the Vegard's law and the linear concentration dependence, respectively, were observed for the alloys where this result allows us to explain some specific behaviours in the electronic properties of the alloys. For the optical properties, the calculated refractive indices and the optical dielectric constants were found to vary nonlinearly with the N composition. Finally, the thermal effect on some of the macroscopic properties was predicted using the quasi-harmonic Debye model in which the lattice vibrations are taken into account.
Calculates Thermal Neutron Scattering Kernel.
Energy Science and Technology Software Center (ESTSC)
1989-11-10
Version 00 THRUSH computes the thermal neutron scattering kernel by the phonon expansion method for both coherent and incoherent scattering processes. The calculation of the coherent part is suitable only for calculating the scattering kernel for heavy water.
NASA Astrophysics Data System (ADS)
Liu, Gang; Sun, Hongyi; Zhou, Jian; Li, Qingfang; Wan, X. G.
2016-05-01
The phonon spectra, Debye temperatures, Grüneisen parameters, and the intrinsic lattice thermal conductivities of the layered oxychalcogenides BiCuOCh (Ch = S, Se, Te) have been studied with first-principles calculations. We find that the lattice thermal conductivities of them are anisotropic and quite low. The lowest thermal conductivity is only 0.14 Wm-1K-1 along c-axis for BiCuOTe. The size-dependent thermal conductivity of them is also discussed.
NASA Astrophysics Data System (ADS)
Chelli, S.; Meradji, H.; Amara Korba, S.; Ghemid, S.; El Haj Hassan, F.
2014-12-01
The structural, electronic thermodynamic and thermal properties of BaxSr1-xTe ternary mixed crystals have been studied using the ab initio full-potential linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT). In this approach, the Perdew-Burke-Ernzerhof-generalized gradient approximation (PBE-GGA) was used for the exchange-correlation potential. Moreover, the recently proposed modified Becke Johnson (mBJ) potential approximation, which successfully corrects the band-gap problem was also used for band structure calculations. The ground-state properties are determined for the cubic bulk materials BaTe, SrTe and their mixed crystals at various concentrations (x = 0.25, 0.5 and 0.75). The effect of composition on lattice constant, bulk modulus and band gap was analyzed. Deviation of the lattice constant from Vegard's law and the bulk modulus from linear concentration dependence (LCD) were observed for the ternary BaxSr1-xTe alloys. The microscopic origins of the gap bowing were explained by using the approach of Zunger and co-workers. On the other hand, the thermodynamic stability of these alloys was investigated by calculating the excess enthalpy of mixing, ΔHm as well as the phase diagram. It was shown that these alloys are stable at high temperature. Thermal effects on some macroscopic properties of BaxSr1-xTe alloys were investigated using the quasi-harmonic Debye model, in which the phononic effects are considered.
PHYSICOCHEMICAL PROPERTY CALCULATIONS
Computer models have been developed to estimate a wide range of physical-chemical properties from molecular structure. The SPARC modeling system approaches calculations as site specific reactions (pKa, hydrolysis, hydration) and `whole molecule' properties (vapor pressure, boilin...
Erba, Alessandro; Maul, Jefferson; Civalleri, Bartolomeo
2016-01-31
An ab initio quantum-mechanical theoretical framework is presented to compute the thermal properties of molecular crystals. The present strategy combines dispersion-corrected density-functional-theory (DFT-D), harmonic phonon dispersion, quasi-harmonic approximation to the lattice dynamics for thermal expansion and thermodynamic functions, and quasi-static approximation for anisotropic thermo-elasticity. The proposed scheme is shown to reliably describe thermal properties of the urea molecular crystal by a thorough comparison with experimental data. PMID:26670006
Thermal properties of high-power InGaAsP/InP stripe-geometry laser diode: calculation and analyses
NASA Astrophysics Data System (ADS)
Li, Hongyan; Li, Hong; Shi, Jiawei; Jin, Enshun; Gao, Dingsan
1998-08-01
In this paper, theoretical calculation results of dynamically thermal properties of high-power InGaAsP/InP stripe-geometry laser diode has been given based on the 2D thermal conduction model by means of finite difference. In this calculation, except for active layer heating due to nonradiative recombination and partial reabsorption of radiation, the radiative transfer of the spontaneous radiation through the wide-gap passive layers, the Joule heating is taken into account. At the same time, active region heat source is simplified as line heat source. Through the temperature profiles acquired by changing construction parameters and supplied power, we can see that temperature profiles have a certain relation with the construction parameters and supplied power. At last, the thermal resistance achieved by theory calculation compares with the laser diode thermal resistance achieved by measuring, the proportion of the crystal, the heat sink and the shell's thermal resistance is obtained. The calculation shows that a diamond film sandwiched between the crystal and the heat sink can improve the diode's thermal properties obviously.
Calculation of thermal diffuse scattering
NASA Astrophysics Data System (ADS)
Wakabayashi, N.; Nicklow, R. M.; Katano, S.; Ishii, Y.; Child, H. R.; Smith, H. G.; Fernandez-Baca, J. A.
We have developed a computer program to calculate the thermal diffuse scattering (TDS) intensity distribution for single-crystal specimens in a diffractometer with no energy analysis. We assumed that the phonon frequencies are approximated by those of elastic waves and that the elastic constants, density and lattice parameters of the system under study are known. The results of the calculations were compared to experimental data obtain for single crystals of Si, diamond and NiAl at the wide-angle neutron diffractometer (WAND) at the HFIR at Oak Ridge National Laboratory. Excellent agreement was found between the calculations and the experimental observations.
NASA Technical Reports Server (NTRS)
Wanser, K. H.
1981-01-01
Silicon has interesting harmonic and anharmonic properties such as the low lying transverse acoustic modes at the X and L points of the Brillouin zone, negative Gruneisen parameters, negative thermal expansion and anomalous acoustic attenuation. In an attempt to understand these properties, a lattice dynamical model employing long range, nonlocal, dipole-dipole interactions was developed. Analytic expression for the Gruneisen parameters of several modes are presented. These expressions explain how the negative Gruneisen parameters arise. This model is applied to the calculation of the thermal expansion of silicon from 5K to 1700K. The thermoelastic contribution to the acoustic attenuation of silicon is computed from 1 to 300 K. Strong attenuation anomalies associated with negative thermal expansion are found in the vicinity of 17K and 125K.
NASA Astrophysics Data System (ADS)
Ben hassen, C.; Boujelbene, M.; Bahri, M.; Zouari, N.; Mhiri, T.
2014-09-01
The present paper undertakes the study of a new hybrid compound [2-CH3C6H4NH3]2SeO4 characterized by the X-ray diffraction, IR, DFT calculation, TG-DTA, DSC and electrical conductivity. This new organic-inorganic hybrid compound crystallizes in the monoclinic system with P21/c space group and the following parameters a = 14.821 (5) Å; b = 16.245 (5) Å; c = 6.713 (5) Å; ß = 102.844 (5)°, Z = 4 and V = 1575.8 (14) Å3. The atomic arrangement can be described as isolated tetrahedral SeO42- connected with the organic groups by means of Nsbnd H⋯O hydrogen bonds to form infinite sinusoidal chains in the c-direction. BHHLYP/6-311g** method was used to determine the harmonic frequencies for two optimized cluster structures. The calculated modes were animated using the Molden graphical package to give tentative assignments of the observed IR spectra. Thermal analysis of the title compound does not indicate the occurrence of a phase transition in the temperature range of 300-650 K. Dielectric study of this compound has been measured, in order to determine the conductivity. The conductivity relaxation parameters associated with some H+ conduction have been determined from an analysis of the M″/M″max spectrum measured in a wide temperature range.
Hellmann, Robert; Bich, Eckard; Vogel, Eckhard; Dickinson, Alan S; Vesovic, Velisa
2009-03-28
Transport properties of pure methane have been calculated in the rigid-rotor approximation using the recently proposed intermolecular potential energy hypersurface [R. Hellmann et al., J. Chem. Phys. 128, 214303 (2008)] and the classical-trajectory method. Results are reported in the dilute-gas limit for the temperature range of 80-1500 K. The calculated thermal conductivity values are in very good agreement with the measured data and correlations. In the temperature range of 310-480 K the calculated values underestimate the best experimental data by 0.5%-1.0%. We suggest that the calculated values are more accurate, especially at low and high temperatures, than the currently available correlations based on the experimental data. Our results also agree well with measurements of thermal transpiration and of the thermomagnetic coefficients. We have shown that although the dominant contribution to the thermomagnetic coefficients comes from the Wjj polarization in the spherical approximation, the contribution of a second polarization, Wj, cannot be neglected nor can a full description of the Wjj polarization. The majority of the volume viscosity measurements around room temperature are consistent with the calculated values but this is not the case at high and low temperatures. However, for nuclear-spin relaxation the calculated values consistently exceed the measurements, which are mutually consistent within a few percent. PMID:19334832
NASA Astrophysics Data System (ADS)
Łuszczak, Katarzyna; Persano, Cristina; Braun, Jean; Stuart, Finlay
2016-04-01
Low temperature thermochronometers are mainly used to decipher crustal denudation histories. However, these methods provide cooling paths that can be confidently translated into denudation rates only if the geothermal gradient at the time of cooling is known. As past geothermal gradients cannot be directly measured, they can be sometimes estimated from the thermochronometric data, when borehole data or vertical profiles are available. In all the other cases, our knowledge of the spatial and temporal variation of the geothermal gradient is limited. It is common practice in many thermochronometric studies to calculate the amounts and rates of denudation through time assuming a constant, average present-day value for the geothermal gradient. In this study, using 1D and 3D (Pecube) models, we have investigated the impact of crustal heat production and thermal conductivity (κ) on the estimated values of denudation, taking central west Britain as our case study. In this region, the apatite fission track (AFT) ages describe a characteristic U-shape pattern with early Cenozoic ages in the English Lake District and older, up to 200 Ma ages northwards in S Scotland, and southwards in N Wales. This pattern, which could be referred to a difficult to justify localized, differential denudation, can actually be best explained as an effect of the spatially variable heat production. The insulating effect of low thermal conductivity Upper Mesozoic sedimentary rocks, composed largely by chalk, increases the palaeogeothermal gradient and reduces the amounts of denudation, especially in the Lake District, where a heat productive granite batholith increases the local heat flow. The observed AFT age pattern may be, therefore, explained without any significant variation of early Cenozoic denudation across central west Britain. If the thermal proprieties of the crust are not taken into account, denudation in the Lake District will be overestimated by a factor of 1.5-2.0 and the mechanisms
NASA Astrophysics Data System (ADS)
Tsafack, Thierry; Piccinini, Enrico; Lee, Bong-Sub; Pop, Eric; Rudan, Massimo
2011-09-01
We present a comprehensive computational study on the properties of rock salt-like and hexagonal chalcogenide Ge2Sb2Te5 supported by experimental data. We calculate the electronic structure using density functional theory (DFT); the obtained density of states (DOS) compares favorably with experiments, and is suitable for transport analysis. Optical constants including refractive index and absorption coefficient capture major experimental features, aside from an energy shift owed to an underestimate of the bandgap that is typical of DFT calculations. We also compute the phonon DOS for the hexagonal phase, obtaining a speed of sound and thermal conductivity in good agreement with the experimental lattice contribution. The calculated heat capacity reaches ˜1.4 × 106 J/(m3 K) at high temperature, in agreement with experiments, and provides insight into the low-temperature range (<150 K), where data are unavailable.
First-principle calculations of the thermal properties of SrTiO3 and SrO(SrTiO3)n (n=1,2)
NASA Astrophysics Data System (ADS)
Lu, Yanli; Jia, Dewei; Gao, Feng; Hu, Tingting; Chen, Zheng
2015-01-01
The thermal properties of SrTiO3 and SrO(SrTiO3)n (n=1,2) with layered perovskite structure are analyzed using the Debye-Grüneisen model combined with ab initio calculations. The thermal expansion coefficient, specific heat at constant pressure CP and specific heat at constant volume CV, adiabatic bulk modulus BS and isothermal bulk modulus BT, entropy, and Debye temperature are investigated. At temperatures higher than 550 °C, the thermal expansion coefficient and the discrepancies between CP and CV, as well as that between BS and BT, of Sr3Ti2O7 increase the fastest as the temperature rises, followed by those of Sr2TiO4, and those of SrTiO3 increase the slowest. The bulk module and Debye temperature of Sr2TiO4, Sr3Ti2O7, and SrTiO3 increase with decreasing SrO/SrTiO3 ratio at 0 K. With increasing temperature, however, the bulk modulus and Debye temperature of Sr3Ti2O7 both rapidly decrease and even fall below those of Sr2TiO4 when the temperature is higher than specific values. We also analyzed the thermal properties of these three compounds in the pressure range from 0 GPa to 16 GPa at 300 K.
Thermal radiative properties: Coatings.
NASA Technical Reports Server (NTRS)
Touloukian, Y. S.; Dewitt, D. P.; Hernicz, R. S.
1972-01-01
This volume consists, for the most part, of a presentation of numerical data compiled over the years in a most comprehensive manner on coatings for all applications, in particular, thermal control. After a moderately detailed discussion of the theoretical nature of the thermal radiative properties of coatings, together with an overview of predictive procedures and recognized experimental techniques, extensive numerical data on the thermal radiative properties of pigmented, contact, and conversion coatings are presented. These data cover metallic and nonmetallic pigmented coatings, enamels, metallic and nonmetallic contact coatings, antireflection coatings, resin coatings, metallic black coatings, and anodized and oxidized conversion coatings.
Habershon, Scott
2013-09-14
We introduce a new approach for calculating quantum time-correlation functions and time-dependent expectation values in many-body thermal systems; both electronically adiabatic and non-adiabatic cases can be treated. Our approach uses a path integral simulation to sample an initial thermal density matrix; subsequent evolution of this density matrix is equivalent to solution of the time-dependent Schrödinger equation, which we perform using a linear expansion of Gaussian wavepacket basis functions which evolve according to simple classical-like trajectories. Overall, this methodology represents a formally exact approach for calculating time-dependent quantum properties; by introducing approximations into both the imaginary-time and real-time propagations, this approach can be adapted for complex many-particle systems interacting through arbitrary potentials. We demonstrate this method for the spin Boson model, where we find good agreement with numerically exact calculations. We also discuss future directions of improvement for our approach with a view to improving accuracy and efficiency.
Thermal Properties Measurement Report
Carmack, Jon; Braase, Lori; Papesch, Cynthia; Hurley, David; Tonks, Michael; Zhang, Yongfeng; Gofryk, Krzysztof; Harp, Jason; Fielding, Randy; Knight, Collin; Meyer, Mitch
2015-08-01
The Thermal Properties Measurement Report summarizes the research, development, installation, and initial use of significant experimental thermal property characterization capabilities at the INL in FY 2015. These new capabilities were used to characterize a U_{3}Si_{2} (candidate Accident Tolerant) fuel sample fabricated at the INL. The ability to perform measurements at various length scales is important and provides additional data that is not currently in the literature. However, the real value of the data will be in accomplishing a phenomenological understanding of the thermal conductivity in fuels and the ties to predictive modeling. Thus, the MARMOT advanced modeling and simulation capability was utilized to illustrate how the microstructural data can be modeled and compared with bulk characterization data. A scientific method was established for thermal property measurement capability on irradiated nuclear fuel samples, which will be installed in the Irradiated Material Characterization Laboratory (IMCL).
Mishra, Karuna Kara; Achary, S Nagabhusan; Chandra, Sharat; Ravindran, T R; Sinha, Anil K; Singh, Manavendra N; Tyagi, Avesh K
2016-09-01
Variable-temperature Raman spectroscopic and synchrotron X-ray diffraction studies were performed on BaTe2O6 (orthorhombic, space group: Cmcm), a mixed-valence tellurium compound with a layered structure, to understand structural stability and anharmonicity of phonons. The structural and vibrational studies indicate no phase transition in it over a wider range of temperature (20 to 853 K). The structure shows anisotropic expansion with coefficients of thermal expansion in the order αb ≫ αa > αc, which was attributed to the anisotropy in bonding and structure of BaTe2O6. Temperature evolution of Raman modes of BaTe2O6 indicated a smooth decreasing trend in mode frequencies with increasing temperature, while the full width at half-maximum (fwhm) of all modes systematically increases due to a rise in phonon scattering processes. With the use of our earlier reported isothermal mode Grüneisen parameters, thermal properties such as thermal expansion coefficient and molar specific heat are calculated. The pure anharmonic (explicit) and quasiharmonic (implicit) contribution to the total anharmonicity is delineated and compared. The temperature dependence of phonon mode frequencies and their fwhm values are analyzed by anharmonicity models, and the dominating anharmonic phonon scattering mechanism is concluded in BaTe2O6. In addition to the lattice modes, several external modes of TeOn (n = 5, 6) are found to be strongly anharmonic. The ab initio electronic structure calculations indicated BaTe2O6 is a direct band gap semiconductor with gap energy of ∼2.1 eV. Oxygen orbitals, namely, O-2p states in the valence band maximum and the sp-hybridized states in the conduction band minimum, are mainly involved in the electronic transitions. In addition a number of electronic transitions are predicted by the electronic structure calculations. Experimental photoluminescence results are adequately explained by the ab initio calculations. Further details of the structural and
NASA Astrophysics Data System (ADS)
Guezlane, M.; Baaziz, H.; El Haj Hassan, F.; Charifi, Z.; Djaballah, Y.
2016-09-01
Density functional theory (DFT) based on the full-potential linearized augmented plane wave (FP-LAPW) method is used to investigate the structural, electronic, magnetic and thermal properties of Co2CrxFe1-xX (X=Al, Si) full Heusler alloys, with L21 structure. The structural properties and spin magnetic moments are investigated by the generalized gradient approximations (GGA) minimizing the total energy. For band structure calculations, GGA, the Engel-Vosko generalized gradient approximation (EVGGA) and modified Becke-Johnson (mBJ) schemes are used. Results of density of states (DOS) and band structures show that these alloys are half-metallic ferromagnets (HMFS). A regular-solution model has been used to investigate the thermodynamic stability of the compounds Co2CrxFe1-xX that indicates a phase miscibility gap. The thermal effects using the quasi-harmonic Debye model are investigated within the lattice vibrations. The temperature and pressure effects on the heat capacities, Debye temperatures and entropy are determined from the non-equilibrium Gibbs functions.
LMR thermal hydraulics calculations in the US
Dunn, F.E.; Malloy, D.J.; Mohr, D.
1987-04-27
A wide range of thermal hydraulics computer codes have been developed by various organizations in the US. These codes cover an extensive range of purposes from within-assembly-wise pin temperature calculations to plant wide transient analysis. The codes are used for static analysis, for analysis of protected anticipated transients, and for analysis of a wide range of unprotected transients for the more recent inherently safe LMR designs. Some of these codes are plant-specific codes with properties of a specific plant built into them. Other codes are more general and can be applied to a number of plants or designs. These codes, and the purposes for which they have been used, are described.
How Accurately can we Calculate Thermal Systems?
Cullen, D; Blomquist, R N; Dean, C; Heinrichs, D; Kalugin, M A; Lee, M; Lee, Y; MacFarlan, R; Nagaya, Y; Trkov, A
2004-04-20
I would like to determine how accurately a variety of neutron transport code packages (code and cross section libraries) can calculate simple integral parameters, such as K{sub eff}, for systems that are sensitive to thermal neutron scattering. Since we will only consider theoretical systems, we cannot really determine absolute accuracy compared to any real system. Therefore rather than accuracy, it would be more precise to say that I would like to determine the spread in answers that we obtain from a variety of code packages. This spread should serve as an excellent indicator of how accurately we can really model and calculate such systems today. Hopefully, eventually this will lead to improvements in both our codes and the thermal scattering models that they use in the future. In order to accomplish this I propose a number of extremely simple systems that involve thermal neutron scattering that can be easily modeled and calculated by a variety of neutron transport codes. These are theoretical systems designed to emphasize the effects of thermal scattering, since that is what we are interested in studying. I have attempted to keep these systems very simple, and yet at the same time they include most, if not all, of the important thermal scattering effects encountered in a large, water-moderated, uranium fueled thermal system, i.e., our typical thermal reactors.
Ab initio DFT calculations of vibrational properties
NASA Astrophysics Data System (ADS)
Story, S. M.; Vila, F. D.; Kas, J. J.; Rehr, J. J.
2014-03-01
Vibrational properties such as EXAFS and crystallographic Debye-Waller factors, vibrational free energies, phonon self-energies, and phonon contributions to the electron spectral function, are key to understanding many aspects of materials beyond ground state electronic structure. Thus, their simulation using first principles methods is of particular importance. Many of these vibrational properties can be calculated from the dynamical matrix and electron-phonon coupling coefficients obtained from DFT calculations. Here we present a code DMVP that calculates these properties from the output of electronic structure codes such as ABINIT, Gaussian, Quantum Espresso and VASP. Our modular interfacing tool AI2PS allows us to translate the different outputs into a DMVP compatible format and generate vibrational properties in an automated way. Finally, we present some current applications that take advantage of the modular form of AI2PS to extend its capabilities to the calculation of coefficients of thermal expansion and other properties of interest such as infrared spectra. This work was supported by DOE Grant DE-FG02-97ER45623.
NASA Technical Reports Server (NTRS)
Gupta, Roop N.; Yos, Jerrold M.; Thompson, Richard A.
1989-01-01
Reaction rate coefficients and thermodynamic and transport properties are provided for the 11-species air model which can be used for analyzing flows in chemical and thermal nonequilibrium. Such flows will likely occur around currently planned and future hypersonic vehicles. Guidelines for determining the state of the surrounding environment are provided. Approximate and more exact formulas are provided for computing the properties of partially ionized air mixtures in such environments.
Thermal properties of heterogeneous grains
NASA Technical Reports Server (NTRS)
Lien, David J.
1988-01-01
Cometary dust is not spherical nor homogeneous, yet these are the assumptions used to model its thermal, optical, and dynamical properties. To better understand the effects of heterogeneity on the thermal and optical properties of dust grains, the effective dielectric constant for an admixture of magnetite and a silicate were calculated using two different effective medium theories: the Maxwell-Garnett theory and the Bruggeman theory. In concept, the MG theory describes the effective dielectric constant of a matrix material into which is embedded a large number of very small inclusions of a second material. The Bruggeman theory describes the dielectric constant of a well mixed aggregate of two or more types of materials. Both theories assume that the individual particles are much smaller than the wavelength of the incident radiation. The refractivity for a heterogeneous grain using the MG theory is very similar to the refractivity of the matrix material, even for large volume fractions of the inclusion. The equilibrium grain temperature for spherical particles sized from .001 to 100 microns in radius at 1 astronomical unit from the sun was calculated. Further explanation is given.
NASA Technical Reports Server (NTRS)
Gupta, Roop N.; Yos, Jerrold M.; Thompson, Richard A.; Lee, Kam-Pui
1990-01-01
Reaction rate coefficients and thermodynamic and transport properties are reviewed and supplemented for the 11-species air model which can be used for analyzing flows in chemical and thermal nonequilibrium up to temperatures of 3000 K. Such flows will likely occur around currently planned and future hypersonic vehicles. Guidelines for determining the state of the surrounding environment are provided. Curve fits are given for the various species properties for their efficient computation in flowfield codes. Approximate and more exact formulas are provided for computing the properties of partially ionized air mixtures in a high energy environment. Limitations of the approximate mixing laws are discussed for a mixture of ionized species. An electron number-density correction for the transport properties of the charged species is obtained. This correction has been generally ignored in the literature.
Thermal Properties of oil sand
NASA Astrophysics Data System (ADS)
LEE, Y.; Lee, H.; Kwon, Y.; Kim, J.
2013-12-01
Thermal recovery methods such as Cyclic Steam Injection or Steam Assisted Gravity Drainage (SAGD) are the effective methods for producing heavy oil or bitumen. In any thermal recovery methods, thermal properties (e.g., thermal conductivity, thermal diffusivity, and volumetric heat capacity) are closely related to the formation and expansion of steam chamber within a reservoir, which is key factors to control efficiency of thermal recovery. However, thermal properties of heavy oil or bitumen have not been well-studied despite their importance in thermal recovery methods. We measured thermal conductivity, thermal diffusivity, and volumetric heat capacity of 43 oil sand samples from Athabasca, Canada, using a transient thermal property measurement instrument. Thermal conductivity of 43 oil sand samples varies from 0.74 W/mK to 1.57 W/mK with the mean thermal conductivity of 1.09 W/mK. The mean thermal diffusivity is 5.7×10-7 m2/s with the minimum value of 4.2×10-7 m2/s and the maximum value of 8.0×10-7 m2/s. Volumetric heat capacity varies from 1.5×106 J/m3K to 2.11×106 J/m3K with the mean volumetric heat capacity of 1.91×106 J/m3K. In addition, physical and chemical properties (e.g., bitumen content, electric resistivity, porosity, gamma ray and so on) of oil sand samples have been measured by geophysical logging and in the laboratory. We are now proceeding to investigate the relationship between thermal properties and physical/chemical properties of oil sand.
The calculation of thermophysical properties of nickel plasma
Apfelbaum, E. M.
2015-09-15
The thermophysical properties of Nickel plasma have been calculated for the temperatures 10–60 kK and densities less than 1 g/cm{sup 3}. These properties are the pressure, internal energy, heat capacity, and the electronic transport coefficients (electrical conductivity, thermal conductivity, and thermal power). The thermodynamic values have been calculated by means of the chemical model, which also allows one to obtain the ionic composition of considered plasma. The composition has been used to calculate the electronic transport coefficients within the relaxation time approximation. The results of the present investigation have been compared with the calculations of other researchers and available data of measurements.
REACTOR GROUT THERMAL PROPERTIES
Steimke, J.; Qureshi, Z.; Restivo, M.; Guerrero, H.
2011-01-28
Savannah River Site has five dormant nuclear production reactors. Long term disposition will require filling some reactor buildings with grout up to ground level. Portland cement based grout will be used to fill the buildings with the exception of some reactor tanks. Some reactor tanks contain significant quantities of aluminum which could react with Portland cement based grout to form hydrogen. Hydrogen production is a safety concern and gas generation could also compromise the structural integrity of the grout pour. Therefore, it was necessary to develop a non-Portland cement grout to fill reactors that contain significant quantities of aluminum. Grouts generate heat when they set, so the potential exists for large temperature increases in a large pour, which could compromise the integrity of the pour. The primary purpose of the testing reported here was to measure heat of hydration, specific heat, thermal conductivity and density of various reactor grouts under consideration so that these properties could be used to model transient heat transfer for different pouring strategies. A secondary purpose was to make qualitative judgments of grout pourability and hardened strength. Some reactor grout formulations were unacceptable because they generated too much heat, or started setting too fast, or required too long to harden or were too weak. The formulation called 102H had the best combination of characteristics. It is a Calcium Alumino-Sulfate grout that contains Ciment Fondu (calcium aluminate cement), Plaster of Paris (calcium sulfate hemihydrate), sand, Class F fly ash, boric acid and small quantities of additives. This composition afforded about ten hours of working time. Heat release began at 12 hours and was complete by 24 hours. The adiabatic temperature rise was 54 C which was within specification. The final product was hard and displayed no visible segregation. The density and maximum particle size were within specification.
Thermal Property Parameter Estimation of TPS Materials
NASA Technical Reports Server (NTRS)
Maddren, Jesse
1998-01-01
Accurate knowledge of the thermophysical properties of TPS (thermal protection system) materials is necessary for pre-flight design and post-flight data analysis. Thermal properties, such as thermal conductivity and the volumetric specific heat, can be estimated from transient temperature measurements using non-linear parameter estimation methods. Property values are derived by minimizing a functional of the differences between measured and calculated temperatures. High temperature thermal response testing of TPS materials is usually done in arc-jet or radiant heating facilities which provide a quasi one-dimensional heating environment. Last year, under the NASA-ASEE-Stanford Fellowship Program, my work focused on developing a radiant heating apparatus. This year, I have worked on increasing the fidelity of the experimental measurements, optimizing the experimental procedures and interpreting the data.
NASA Astrophysics Data System (ADS)
Hiadsi, S.; Bouafia, H.; Sahli, B.; Abidri, B.; Bouaza, A.; Akriche, A.
2016-08-01
This study presents a theoretical prediction of the structural, mechanical, electronic and thermal properties of the zinc-based Perovskites (AgZnF3 and KZnF3) within the framework of Density Functional Theory (DFT) using All-electron self consistent Full Potential Augmented Plane Waves plus local orbital FP-(L)APW + lo method. To make our work comparable and reliable, several functional were used for the exchange-correlation potential. Also, this study intends to provide a basis and an improvement for updating either the values already predicted by other previous work (by using obsolete functional) or to predict them for the first time. GGA-PBE and GGA-PBEsol were used to predict the structural properties of AgZnF3 and KZnF3 Perovskites such as lattice parameter, bulk modulus and its pressure derivative and the cohesive energy. For these properties, the found values are in very good agreement; also those found by GGA-PBEsol are closer to other available previous and experimental results. The electronic properties of these materials are investigated and compared to provide a consolidated prediction by using the modified Becke Johnson potential TB-mBJ with other functional; the values found by this potential are closer to the available proven results and show that these materials exhibit an indirect gap from R to Γ point. The charge densities plot for [110] direction and QTAIM (Quantum Theory of Atoms in Molecules) theory indicate that ionic character is predominate for (K, Ag, Zn)sbnd F bonds. Finally, the effect of temperature and pressure on the unit cell volume, the heat capacity CV and entropy were studied using the quasi-harmonic Debye model.
Calculation of thermophysical properties of sodium. [LMFBR
Fink, J.K.; Leibowitz, L.
1981-01-01
The thermodynamic properties of sodium previously recommended by Padilla have been updated. As much as possible, the approach described by Padilla has been used. For sodium in the states of saturated liquid and vapor, subcooled liquid and superheated vapor, the following thermodynamic properties were determined: enthalpy, heat capacity (constant pressure and constant volume), pressure, density, thermal-expansion coefficient, and compressibility (adiabatic and isothermal). In addition to the above properties, thermodynamic properties including heat of fusion, heat of vaporization, surface tension, speed of sound and transport properties of themal conductivity, thermal diffusivity, emissivity, and viscosity were determined for saturated sodium.
Thermal properties for vegetation cover
NASA Astrophysics Data System (ADS)
Aleksyutina, D.; Motenko, R.
2011-12-01
Different samples of undisturbed vegetation cover were studied under laboratory conditions. Samples were collected from New Chara city, north of the Chita region. Vegetation cover in this area is represented by moss, lichen and tussock growth. Thermal properties were investigated by the I-st type regular mode method (a-calorimeter), the freezing temperature was studied by cryoscopic methods. The dry density of sampled specimens varies from 0.04 to 0.24 g/cm3, and humidity varies from 250 to 375 percent. The freezing temperature depends on moisture content and varies from -0.2 to 0 degrees centigrade. The vegetation cover had low thermal conductivities which varies from 0.05 to 0.46 W/(m*K) in unfrozen conditions, and from 0.07 to 1.14 W/(m*K) in frozen conditions, according to density and moisture content. Diffusivity of samples varies from 0.073*10-6 to 0.114*10-6 m2/s in thawed conditions, and from 0.174*10-6 to 0.584*10-6 m2/s in frozen conditions. The sod (bottom of vegetation cover) had relatively high thermal properties. Thermal properties of vegetation cover and peat (turf) were compared. The thermal conductivity of peat was much higher than thermal conductivity of vegetation cover. This data may be used for modeling of the thickness of the seasonally thawed layer and ground temperature variation. The knowledge of thermal properties of these samples allows us to view vegetation cover as a separate layer of geological section.
Calculating Theromodynamic And Transport Properties Of Fluids
NASA Technical Reports Server (NTRS)
Proctor, Margaret P.; Klem, Mark D.
1987-01-01
Computer program incorporates van der Waals equation and correction tables. FLUID program developed to calculate thermodynamic and transport properties of pure fluids in both liquid and gas phases. Properties calculated by use of simple gas model, empirical corrections, and efficient numerical interpolation scheme. Produces results that agree very well with measured values. Much faster than older, more complex programs developed for same purpose.
Ab initio calculation of thermodynamic properties of silicon
NASA Astrophysics Data System (ADS)
Wei, Siqing; Li, Changlin; Chou, M. Y.
1994-11-01
We present a fully ab initio calculation of the thermodynamic properties for silicon within the quasiharmonic approximation, making use of volume-dependent phonon frequencies obtained from pseudopotential local-density calculations. The temperature dependence of the thermal-expansion coefficient, specific heat (at constant volume), and other related quantities are studied. We confirm that the thermal-expansion coefficient behaves differently in three temperature regions: positive for temperature below 15 K, negative between 15 and 125 K, and positive again above 125 K. This finding agrees with experiment. The abnormal (negative) thermal-expansion coefficient at low temperatures is explained through a detailed study of mode Grüneisen parameters. Both specific-heat and thermal-expansion-coefficient values calculated are in excellent agreement with experiment up to a few hundred kelvin.
NASA Astrophysics Data System (ADS)
Shiga, Takuma; Aketo, Daisuke; Feng, Lei; Shiomi, Junichiro
2016-05-01
In recent years, nanostructuring of dielectric and semiconducting crystals has enhanced controllability of their thermal conductivity. To carry out computational materials search for nanostructured materials with desirable thermal conductivity, a key property is the thermal conductivity spectrum of the original single crystal, which determines the appropriate length scale of nanostructures and mutual adaptability of different kinds of nanostructures. Although the first-principles phonon transport calculations have become accessible, the anharmonic lattice dynamics calculations are still expensive to scan many materials. To this end, we have developed an empirical model that describes the thermal conductivity spectrum in terms only of harmonic phonon properties and bulk thermal conductivity. The model was tested for several crystals with different structures and thermal conductivities, and was confirmed to reproduce the overall profiles of thermal conductivity spectra and their accumulation functions obtained by the first-principles anharmonic calculations.
Computer program for calculating water and steam properties
NASA Technical Reports Server (NTRS)
Hendricks, R. C.; Peller, I. C.; Baron, A. K.
1975-01-01
Computer subprogram calculates thermodynamic and transport properties of water and steam. Program accepts any two of pressure, temperature, and density as input conditions. Pressure and either entropy or enthalpy are also allowable input variables. Output includes any combination of temperature, density, pressure, entropy, enthalpy, specific heats, sonic velocity, viscosity, thermal conductivity, surface tension, and the Laplace constant.
Burnham, A K; Weese, R K; Wang, R; Kwok, Q M; Jones, D G
2005-03-30
Much effort has been devoted to an ongoing search for more powerful, safer and environmentally friendly explosives. Since it was developed in the late 1990s, 1,1-diamino-2,2-dinitroethene (FOX-7), with lower sensitivity and comparable performance to RDX, has received increasing interest. Preliminary results on the physical and chemical characterization of FOX-7 have shown that it possesses good thermal and chemical stability. It is expected that FOX-7 will be a new important explosive ingredient in high performance, insensitive munition (IM) explosives. One of the major focuses in research on this novel energetic material is a study of its thermal properties. Oestmark et al have reported that DSC curves exhibit two minor endothermic peaks as well as two major exothermic peaks. Two endothermic peaks at {approx}116 and {approx}158 C suggest the presence of two solid-solid phase transitions. A third phase change below 100 C has also been reported based on a X-ray powder diffraction (XPD) study. The shapes, areas and observed temperatures of the two decomposition peaks at {approx}235 C and {approx}280 C vary with different batches and sources of the sample, and occasionally these two peaks are merged into one. The factors leading to this variation and a more complete investigation are in progress. Our laboratories have been interested in the thermal properties of energetic materials characterized by means of various thermal analysis techniques. This paper will present our results for the thermal behavior of FOX-7 including the phase changes, decomposition, kinetic analysis and the decomposition products using DSC, TG, ARC (Accelerating Rate Calorimetry), HFC (Heat Flow Calorimetry) and simultaneous TGDTA-FTIR (Fourier Transform Infrared Spectroscopy) Spectroscopy-MS (Mass) measurements.
Calculating Thermophysical Properties Of 12 Fluids
NASA Technical Reports Server (NTRS)
Cleghorn, T. F.; Mccarty, R. D.
1991-01-01
MIPROPS is set of computer programs giving thermophysical and transport properties of selected fluids. Calculates properties of fluids in both liquid and vapor states over wide range of temperatures and pressures. Fluids included: helium, hydrogen, nitrogen, oxygen, argon, nitrogen trifluoride, methane, ethylene, ethane, propane, isobutane, and normal butane. All programs except helium program incorporate same equation of state. Written in FORTRAN 77.
Method for measuring thermal properties using a long-wavelength infrared thermal image
Walker, Charles L.; Costin, Laurence S.; Smith, Jody L.; Moya, Mary M.; Mercier, Jeffrey A.
2007-01-30
A method for estimating the thermal properties of surface materials using long-wavelength thermal imagery by exploiting the differential heating histories of ground points in the vicinity of shadows. The use of differential heating histories of different ground points of the same surface material allows the use of a single image acquisition step to provide the necessary variation in measured parameters for calculation of the thermal properties of surface materials.
NASA Technical Reports Server (NTRS)
Hendricks, R. C.; Baron, A. K.; Peller, I. C.
1975-01-01
A FORTRAN IV subprogram called GASP is discussed which calculates the thermodynamic and transport properties for 10 pure fluids: parahydrogen, helium, neon, methane, nitrogen, carbon monoxide, oxygen, fluorine, argon, and carbon dioxide. The pressure range is generally from 0.1 to 400 atmospheres (to 100 atm for helium and to 1000 atm for hydrogen). The temperature ranges are from the triple point to 300 K for neon; to 500 K for carbon monoxide, oxygen, and fluorine; to 600 K for methane and nitrogen; to 1000 K for argon and carbon dioxide; to 2000 K for hydrogen; and from 6 to 500 K for helium. GASP accepts any two of pressure, temperature and density as input conditions along with pressure, and either entropy or enthalpy. The properties available in any combination as output include temperature, density, pressure, entropy, enthalpy, specific heats, sonic velocity, viscosity, thermal conductivity, and surface tension. The subprogram design is modular so that the user can choose only those subroutines necessary to the calculations.
Probabilistic methods for the calculation of laminate properties
Mcmanus, H.L. )
1993-06-01
A method for calculating the properties of advanced composite laminates, including their variations due to known variations in the properties of the individual plies and the laminate geometry, is presented. The method is useful for understanding scatter in the measured properties of composite laminates. This scatter is particularly important in the design of ultra-low coefficient of thermal expansion (CTE) laminates. Such laminates are designed with a theoretically zero CTE, but in practice have a distribution of nonzero CTEs. Information useful for designing ultra-low expansion laminates is discussed. A practical limit on how close to zero the CTE of a laminate can be assumed to be is found. 10 refs.
Determines the Thermal and Optical Properties of Fenestration Systems
Energy Science and Technology Software Center (ESTSC)
1995-01-27
WINDOW4.1 computes the thermal properties of windows and other fenestration elements used in typical residential and commercial buildings. Manufactures, specifiers, architects, consumers, and the energy code specialists all need to know these properties (U-values, Solar Heat Gain Coefficients, optical properties). The use of this program to calculate these properties is typically much more cost effective than laboratory test procedures. Properties of complete window systems are based on libraries (or user input) component data.
Direct-Semidirect Thermal Neutron Capture Calculations
Arbanas, G; Dietrich, F S; Kerman, A K
2005-12-20
A method for computing direct-semidirect (DSD) neutron radiative capture is presented and applied to thermal neutron capture on {sup 19}F, {sup 27}Al, {sup 28,29.30}Si, {sup 35,37}Cl, {sup 39,41}K, {sup 56}Fe, and {sup 238}U, in support of data evaluation effort at the O.R.N.L. The DSD method includes both direct and semidirect capture; the latter is a core-polarization term in which the giant dipole resonance is formed. We study the effects of a commonly used ''density'' approximation to the EM operator and find it to be unsatisfactory for the nuclei considered here. We also study the magnitude of semidirect capture relative to the pure direct capture. Furthermore, we compare our results with those obtained from another direct capture code (Tedca [17]). We also compare our results with those obtained from analytical expression for external capture derived by Lane and Lynn [3], and its extension to include internal capture [7]. To estimate the effect of nuclear deformation on direct capture, we computed direct thermal capture on {sup 238}U with and without imposition of spherical symmetry. Direct capture for a spherically symmetric {sup 238}U was approximately 6 mb, while a quadrupole deformation of 0.215 on the shape of {sup 238}U lowers this cross section down to approximately 2 mb. This result suggests that effects of nuclear deformation on direct capture warrant a further study. We also find out that contribution to the direct capture on {sup 238}U from the nuclear interior significantly cancels that coming from the exterior region, and hence both contributions must be taken into account. We reproduced a well known discrepancy between the computed and observed branching ratios in {sup 56}Fe(n,{gamma}). This will lead us to revisit the concept of doorway states in the particle-hole model.
NASA Astrophysics Data System (ADS)
Jan, C.; Cressault, Y.; Gleizes, A.; Bousoltane, K.
2014-01-01
Radiative transfer is a key point for accurate simulations of arcs in high voltage circuit breakers where the plasma is mainly composed, at high current, of a mixture of SF6 and PTFE vapours (C2F4 and decomposition products). Assuming local thermodynamic equilibrium, we have built a database of absorption coefficients over almost 300 000 spectral points, for a pressure range between 1 and 100 bar, temperatures from 300 to 50 000 K, and proportions from pure SF6 to pure C2F4. From these data, we have calculated the mean absorption coefficients (MAC) by considering several definitions of the mean coefficient and several spectral ranges or intervals. The choice between the various definitions was operated using a one dimensional radiative transfer model with imposed temperature profiles. The results showed that a combination of a normal average over the molecular continuum at low temperature, with a mixed definition of Planck average at high temperature gives the most accurate results. The optimization of the number of intervals for the definition of the MAC database was performed and showed that the accuracy on the radiative flux and on the divergence of the flux depends on the temperature profile. A good compromise is obtained with five or seven intervals.
NASA Astrophysics Data System (ADS)
Fuchs, Sven; Balling, Niels; Förster, Andrea
2015-12-01
In this study, equations are developed that predict for synthetic sedimentary rocks (clastics, carbonates and evapourates) thermal properties comprising thermal conductivity, specific heat capacity and thermal diffusivity. The rock groups are composed of mineral assemblages with variable contents of 15 major rock-forming minerals and porosities of 0-30 per cent. Petrophysical properties and their well-logging-tool-characteristic readings were assigned to these rock-forming minerals and to pore-filling fluids. Relationships are explored between each thermal property and other petrophysical properties (density, sonic interval transit time, hydrogen index, volume fraction of shale and photoelectric absorption index) using multivariate statistics. The application of these relations allows computing continuous borehole profiles for each rock thermal property. The uncertainties in the prediction of each property vary depending on the selected well-log combination. Best prediction is in the range of 2-8 per cent for the specific heat capacity, of 5-10 per cent for the thermal conductivity, and of 8-15 for the thermal diffusivity, respectively. Well-log derived thermal conductivity is validated by laboratory data measured on cores from deep boreholes of the Danish Basin, the North German Basin, and the Molasse Basin. Additional validation of thermal conductivity was performed by comparing predicted and measured temperature logs. The maximum deviation between these logs is <3 °C. The thermal-conductivity calculation allowed an evaluation of the depth range in which the palaeoclimatic effect on the subsurface temperature field can be observed in the North German Basin. This effect reduces the surface heat-flow density by 25 mW m-2.
Calculation of steam-water injector properties
NASA Astrophysics Data System (ADS)
Pavlicek, Petr; Linhart, Jiri
2014-08-01
The topic of this article is a calculation of steam-water injector properties using simplified one dimensional global model. In this case the injector is used as combined mixing heat exchanger and water pump. It mixes steam with water and inject water into an area with a set back-pressure. At the exit only liquid phase is present, which is caused by a shock wave which occurs in highly wet steam.
NASA Technical Reports Server (NTRS)
Gordon, S.; Mcbride, B.; Zeleznik, F. J.
1984-01-01
An addition to the computer program of NASA SP-273 is given that permits transport property calculations for the gaseous phase. Approximate mixture formulas are used to obtain viscosity and frozen thermal conductivity. Reaction thermal conductivity is obtained by the same method as in NASA TN D-7056. Transport properties for 154 gaseous species were selected for use with the program.
Thermal Properties of Bazhen fm. Sediments from Thermal Core Logging
NASA Astrophysics Data System (ADS)
Spasennykh, Mikhail; Popov, Evgeny; Popov, Yury; Chekhonin, Evgeny; Romushkevich, Raisa; Zagranovskaya, Dzhuliya; Belenkaya, Irina; Zhukov, Vladislav; Karpov, Igor; Saveliev, Egor; Gabova, Anastasia
2016-04-01
The Bazhen formation (B. fm.) is the hugest self-contained source-and-reservoir continuous petroleum system covering by more than 1 mln. km2 (West Siberia, Russia). High lithological differentiation in Bazhen deposits dominated by silicic shales and carbonates accompanied by extremely high total organic carbon values (of up to 35%), pyrite content and brittle mineralogical composition deteriorate standard thermal properties assessment for low permeable rocks. Reliable information of unconventional system thermal characteristics is the necessary part of works such as modelling of different processes in reservoir under thermal EOR for accessing their efficiency, developing and optimizing design of the oil recovery methods, interpretation of the well temperature logging data and for the basin petroleum modelling. A unique set of data including thermal conductivity, thermal diffusivity, volumetric heat capacity, thermal anisotropy for the B.fm. rocks was obtained from thermal core logging (high resolution continuous thermal profiling) on more than 4680 core samples (2000 of B.fm. samples are among) along seven wells for four oil fields. Some systematic peculiarities of the relation between thermal properties of the B.fm. rocks and their mineralogical composition, structural and texture properties were obtained. The high-resolution data are processed jointly with the standard petrophysical logging that allowed us to provide better separation of the formation. The research work was done with financial support of the Russian Ministry of Education and Science (unique identification number RFMEFI58114X0008).
Recommended radiative property data for Venusian entry calculations
NASA Technical Reports Server (NTRS)
Jones, J. J.; Boughner, R. E.; Haggard, K. V.; Nealy, J. E.; Schryer, D. R.; Zoby, E. V.
1974-01-01
A compilation of experimental and calculated data on the radiative properties species important in Venusian entry is presented. Molecular band systems, atomic lines, free-bound, and free-free continua are considered for the principal radiating species of shock heated carbon dioxide. A limited amount of data pertinent to the species in the ablation layer is also included. The assumption is made that the Venus atmosphere so closely approximates pure CO2 that the inviscid layer radiation is due almost entirely to thermally excited CO2. The only exception is the inclusion of data on the Violet band system of CN. Recommendations are made as to best property values for radiative heating calculations. A review of the basic equations and the relationships of the various emission-absorption gas porperties is also included.
Point kinetics calculations with fully coupled thermal fluids reactivity feedback
Zhang, H.; Zou, L.; Andrs, D.; Zhao, H.; Martineau, R.
2013-07-01
The point kinetics model has been widely used in the analysis of the transient behavior of a nuclear reactor. In the traditional nuclear reactor system safety analysis codes such as RELAP5, the reactivity feedback effects are calculated in a loosely coupled fashion through operator splitting approach. This paper discusses the point kinetics calculations with the fully coupled thermal fluids and fuel temperature feedback implemented into the RELAP-7 code currently being developed with the MOOSE framework. (authors)
Benchmark calculations of thermal reaction rates. I - Quantal scattering theory
NASA Technical Reports Server (NTRS)
Chatfield, David C.; Truhlar, Donald G.; Schwenke, David W.
1991-01-01
The thermal rate coefficient for the prototype reaction H + H2 yields H2 + H with zero total angular momentum is calculated by summing, averaging, and numerically integrating state-to-state reaction probabilities calculated by time-independent quantum-mechanical scattering theory. The results are very carefully converged with respect to all numerical parameters in order to provide high-precision benchmark results for confirming the accuracy of new methods and testing their efficiency.
Refinement of thermal imager minimum resolvable temperature difference calculating method
NASA Astrophysics Data System (ADS)
Kolobrodov, V. G.; Mykytenko, V. I.
2015-11-01
Calculating methods, which accurately predict minimum resolvable temperature difference (MRTD), are of significant interest for many years. The article deals with improvement the accuracy of determining the thermal imaging system MRTD by elaboration the visual perception model. We suggest MRTD calculating algorithm, which is based on a reliable approximation of the human visual system modulation transfer function (MTF) proposed by N. Nill. There was obtained a new expression for the bandwidth evaluation, which is independent of angular size of the Foucault bar target.
The results of near-field thermal and mechanical calculations of thermal loading schemes
Holland, J.F.
1992-12-31
Two waste emplacement schemes,borehole and in-drift are under evaluation as potential repository drift geometries for the Yucca Mountain Site Characterization Project Calculations were performed to examinethe systems implications of various thermal loadings on the near- and far-field repository environments. Ms paper reports the results of two-dimensional finite element analyses of the near-field thermal and structural response of the potential repository. Thermal calculations were run to 1000 years and mechanical calculations were run to 75 years. the time when the drifts will be backfilled. Local areal power densities (LAPDs) of 57, 80, and 100 kW/acre were used in the calculations. Both emplacement schemes meet current near-field thermal performance goals for all loadings examined. The mechanical calculations predict no intact rock failure, limited joint slippage around the drifts, and closure of apertures for vertical fractures above and below the drifts.
Properties of samarium nitride: First principle calculations
NASA Astrophysics Data System (ADS)
Aynyas, Mahendra; Panwar, Y. S.; Pataiya, J.; Makode, C.; Sanyal, Sankar P.
2016-05-01
The tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA has been used to calculate structural and electronic properties of samarium nitride at ambient and high pressure. As a function of volume, the total energy is evaluated. The phase transition pressure for this compound was found to be 6.0 GPa and it is transform from NaCl to CsCl-type structure. Apart from this, the lattice parameter (a0), bulk modulus (B0), band structure (BS) and density of states (DOS) are calculated. From energy band diagram we observed metallic behaviour in SmN compound. The values of equilibrium lattice constants and bulk modulus are agreed well with the available data.
Shale: Measurement of thermal properties
Gilliam, T.M.; Morgan, I.L.
1987-07-01
Thermal conductivity and heat capacity measurements were made on samples of Devonian shale, Pierre shale, and oil shale from the Green River Formation. Thermal expansion measurements were made on selected samples of Devonian shale. Measurements were obtained over the temperature range of ambient to 473 K. Average values for thermal conductivity and heat capacity for the samples studied were within two standard deviations of all data over this temperature range. 15 refs., 12 figs., 4 tabs.
A Method for Calculating Viscosity and Thermal Conductivity of a Helium-Xenon Gas Mixture
NASA Technical Reports Server (NTRS)
Johnson, Paul K.
2006-01-01
A method for calculating viscosity and thermal conductivity of a helium-xenon (He-Xe) gas mixture was employed, and results were compared to AiResearch (part of Honeywell) analytical data. The method of choice was that presented by Hirschfelder with Singh's third-order correction factor applied to thermal conductivity. Values for viscosity and thermal conductivity were calculated over a temperature range of 400 to 1200 K for He-Xe gas mixture molecular weights of 20.183, 39.94, and 83.8 kg/kmol. First-order values for both transport properties were in good agreement with AiResearch analytical data. Third-order-corrected thermal conductivity values were all greater than AiResearch data, but were considered to be a better approximation of thermal conductivity because higher-order effects of mass and temperature were taken into consideration. Viscosity, conductivity, and Prandtl number were then compared to experimental data presented by Taylor.
Code System to Calculate Fuel Rod Thermal Performance.
Energy Science and Technology Software Center (ESTSC)
2000-11-27
Version: 00 GT2R2 is Revision 2 of GAPCON-THERMAL-2 and is used to calculate the thermal behavior of a nuclear fuel rod during normal steady-state operation. The program was developed as a tool for estimating fuel-cladding gap conductances and fuel-stored energy. Models used include power history, fission gas generation and release, fuel relocation and densification, and fuel-cladding gap conductance. The gas release and relocation models can be used to make either best-estimate or conservative predictions. Themore » code is used by the United States Nuclear Regulatory Commission for audit calculations of nuclear fuel thermal performance computer codes.« less
Ab initio theory of thermal properties of germanane
NASA Astrophysics Data System (ADS)
Heine, Matthew; Lindsay, Lucas; Carrete, Jesús; Mingo, Natalio; Hellman, Olle; Broido, David
Germanane(GeH) is a germanium based hydrogen-terminated multi-layered graphane analogue semiconductor, which may be a promising thermoelectric due to its high electron mobility and the capability to tune its transport properties. We have performed first principles calculations of the thermal properties of germanane. Harmonic and anharmonic interatomic force constants are calculated within the framework of density functional theory, from which phonon dispersions, specific heat, thermal expansion are obtained. The phonon Boltzmann equation is solved to obtain the lattice thermal conductivity. The disparity in constituent masses in GeH gives phonon modes that are distinctly Ge or H in character and causes the specific heat not to saturate until much higher temperatures than in bulk Ge. Weak interlayer bonding and strong phonon-phonon scattering result in highly anisotropic and quite low intrinsic lattice thermal conductivity compared to Ge.
Calculation of the lattice thermal conductivity in granular crystals
Kazan, M.; Volz, S.
2014-02-21
This paper provides a general model for the lattice thermal conductivity in granular crystals. The key development presented in this model is that the contribution of surface phonons to the thermal conductivity and the interplay between phonon anharmonic scattering and phonon scattering by boundaries are considered explicitly. Exact Boltzmann equation including spatial dependence of phonon distribution function is solved to yield expressions for the rates at which phonons scatter by the grain boundaries in the presence of intrinsic phonon scattering mechanisms. The intrinsic phonon scattering rates are calculated from Fermi's golden rule, and the vibration parameters of the model are derived as functions of temperature and crystallographic directions by using a lattice dynamics approach. The accuracy of the model is demonstrated with reference to experimental measurements regarding the effects of surface orientation and isotope composition on the thermal conductivity in single crystals, and the effect of grains size and shape on the thermal conductivity tensor in granular crystals.
NASA Technical Reports Server (NTRS)
Jenkins, J. M.; Taylor, A. H.; Sakata, I. F.
1985-01-01
A hybrid spar of titanium with an integrally brazed composite, consisting of an aluminum matrix reinforced with boron-carbide-coated fibers, was heated in an oven and the resulting thermal stresses were measured. Uniform heating of the spar in an oven resulted in thermal stresses arising from the effects of dissimilar materials and anisotropy of the metal matrix composite. Thermal stresses were calculated from a finite element structural model using anisotropic material properties deduced from constituent properties and rules of mixtures. Comparisons of calculated thermal stresses with measured thermal stresses on the spar are presented. It was shown that failure to account for anisotropy in the metal matrix composite elements would result in large errors in correlating measured and calculated thermal stresses. It was concluded that very strong material characterization efforts are required to predict accurate thermal stresses in anisotropic composite structures.
Identifying and bounding uncertainties in nuclear reactor thermal power calculations
Phillips, J.; Hauser, E.; Estrada, H.
2012-07-01
Determination of the thermal power generated in the reactor core of a nuclear power plant is a critical element in the safe and economic operation of the plant. Direct measurement of the reactor core thermal power is made using neutron flux instrumentation; however, this instrumentation requires frequent calibration due to changes in the measured flux caused by fuel burn-up, flux pattern changes, and instrumentation drift. To calibrate the nuclear instruments, steam plant calorimetry, a process of performing a heat balance around the nuclear steam supply system, is used. There are four basic elements involved in the calculation of thermal power based on steam plant calorimetry: The mass flow of the feedwater from the power conversion system, the specific enthalpy of that feedwater, the specific enthalpy of the steam delivered to the power conversion system, and other cycle gains and losses. Of these elements, the accuracy of the feedwater mass flow and the feedwater enthalpy, as determined from its temperature and pressure, are typically the largest contributors to the calorimetric calculation uncertainty. Historically, plants have been required to include a margin of 2% in the calculation of the reactor thermal power for the licensed maximum plant output to account for instrumentation uncertainty. The margin is intended to ensure a cushion between operating power and the power for which safety analyses are performed. Use of approved chordal ultrasonic transit-time technology to make the feedwater flow and temperature measurements (in place of traditional differential-pressure- based instruments and resistance temperature detectors [RTDs]) allows for nuclear plant thermal power calculations accurate to 0.3%-0.4% of plant rated power. This improvement in measurement accuracy has allowed many plant operators in the U.S. and around the world to increase plant power output through Measurement Uncertainty Recapture (MUR) up-rates of up to 1.7% of rated power, while also
Determination of Thermal Properties of Composting Bulking Materials
Technology Transfer Automated Retrieval System (TEKTRAN)
Thermal properties of compost bulking materials affect temperature and biodegradation during the composting process. Well determined thermal properties of compost feedstocks will therefore contribute to practical thermodynamic approaches. Thermal conductivity, thermal diffusivity, and volumetric hea...
Determination of Thermal Properties of Composting Bulking Materials
Technology Transfer Automated Retrieval System (TEKTRAN)
Thermal properties of compost bulking materials affect temperature and biodegradation during the composting process. Well-determined thermal properties of compost feedstocks will therefore contribute to practical thermodynamic approaches. Thermal conductivity, thermal diffusivity, and volumetric hea...
NASA Astrophysics Data System (ADS)
Guo, Xingye; Lu, Zhe; Jung, Yeon-Gil; Li, Li; Knapp, James; Zhang, Jing
2016-06-01
Lanthanum zirconate (La2Zr2O7) coatings are newly proposed thermal barrier coating (TBC) systems which exhibit lower thermal conductivity and potentially higher thermal stability compared to other traditional thermal barrier systems. In this work, La2Zr2O7 and 8 wt pct yttria stabilized zirconia (8YSZ) single-layer and double-layer TBC systems were deposited using the air plasma spray technique. Thermal properties of the coatings were measured. Furnace heat treatment and jet engine thermal shock tests were implemented to evaluate coating performance during thermal cycling. The measured average thermal conductivity of porous La2Zr2O7 coating ranged from 0.59 to 0.68 W/m/K in the temperature range of 297 K to 1172 K (24 °C to 899 °C), which was approximately 25 pct lower than that of porous 8YSZ (0.84 to 0.87 W/m/K) in the same temperature range. The coefficients of thermal expansion values of La2Zr2O7 were approximately 9 to 10 × 10-6/K from 400 K to 1600 K (127 °C to 1327 °C), which were about 10 pct lower than those of porous 8YSZ. The double-layer coating system consisting of the porous 8YSZ and La2Zr2O7 layers had better thermal shock resistance and thermal cycling performance than those of single-layer La2Zr2O7 coating and double-layer coating with dense 8YSZ and La2Zr2O7 coatings. This study suggests that porous 8YSZ coating can be employed as a buffer layer in La2Zr2O7-based TBC systems to improve the overall coating durability during service.
NASA Astrophysics Data System (ADS)
Guo, Xingye; Lu, Zhe; Jung, Yeon-Gil; Li, Li; Knapp, James; Zhang, Jing
2016-03-01
Lanthanum zirconate (La2Zr2O7) coatings are newly proposed thermal barrier coating (TBC) systems which exhibit lower thermal conductivity and potentially higher thermal stability compared to other traditional thermal barrier systems. In this work, La2Zr2O7 and 8 wt pct yttria stabilized zirconia (8YSZ) single-layer and double-layer TBC systems were deposited using the air plasma spray technique. Thermal properties of the coatings were measured. Furnace heat treatment and jet engine thermal shock tests were implemented to evaluate coating performance during thermal cycling. The measured average thermal conductivity of porous La2Zr2O7 coating ranged from 0.59 to 0.68 W/m/K in the temperature range of 297 K to 1172 K (24 °C to 899 °C), which was approximately 25 pct lower than that of porous 8YSZ (0.84 to 0.87 W/m/K) in the same temperature range. The coefficients of thermal expansion values of La2Zr2O7 were approximately 9 to 10 × 10-6/K from 400 K to 1600 K (127 °C to 1327 °C), which were about 10 pct lower than those of porous 8YSZ. The double-layer coating system consisting of the porous 8YSZ and La2Zr2O7 layers had better thermal shock resistance and thermal cycling performance than those of single-layer La2Zr2O7 coating and double-layer coating with dense 8YSZ and La2Zr2O7 coatings. This study suggests that porous 8YSZ coating can be employed as a buffer layer in La2Zr2O7-based TBC systems to improve the overall coating durability during service.
Infrared lens thermal effect: equivalent focal shift and calculating model
NASA Astrophysics Data System (ADS)
Zhang, Cheng-shuo; Shi, Zelin; Feng, Bin; Xu, Bao-shu
2014-11-01
It's well-know that the focal shift of infrared lens is the major factor in degeneration of imaging quality when temperature change. In order to figure out the connection between temperature change and focal shift, partial differential equations of thermal effect on light path are obtained by raytrace method, to begin with. The approximately solution of the PDEs show that focal shift is proportional to temperature change. And a formula to compute the proportional factor is given. In order to understand infrared lens thermal effect deeply, we use defocus by image plane shift at constant temperature to equivalently represent thermal effect on infrared lens. So equivalent focal shift (EFS) is defined and its calculating model is proposed at last. In order to verify EFS and its calculating model, Physical experimental platform including a motorized linear stage with built-in controller, blackbody, target, collimator, IR detector, computer and other devices is developed. The experimental results indicate that EFS make the image plane shift at constant temperature have the same influence on infrared lens as thermal effect and its calculating model is correct.
First-principles calculation of thermal transport in metal/graphene systems
NASA Astrophysics Data System (ADS)
Mao, R.; Kong, B. D.; Gong, C.; Xu, S.; Jayasekera, T.; Cho, K.; Kim, K. W.
2013-04-01
Thermal properties in the metal/graphene (Gr) systems are analyzed by using an atomistic phonon transport model based on Landauer formalism and first-principles calculations. The specific structures under investigation include chemisorbed Ni(111)/Gr, physisorbed Cu(111)/Gr and Au(111)/Gr, as well as Pd(111)/Gr with intermediate characteristics. Calculated results illustrate a strong dependence of thermal transfer on the details of interfacial microstructures. In particular, it is shown that the chemisorbed case provides a generally smaller interfacial thermal resistance than the physisorbed one due to the stronger bonding. However, our calculation also indicates that the weakly chemisorbed interface of Pd/Gr may be an exception, with the largest thermal resistance among the considered. Further examination of the electrostatic potential and interatomic force constants reveals that the mixed bonding force between the Pd and C atoms results in incomplete hybridization of Pd and graphene orbital states at the junction, leading effectively to two phonon interfaces and a larger than expected thermal resistance. Comparison with available experimental data shows good agreement. The result clearly suggests the feasibility of phonon engineering for thermal property optimization at the interface.
Numerical calculation of thermal effect on cavitation in cryogenic fluids
NASA Astrophysics Data System (ADS)
Shi, Suguo; Wang, Guoyu
2012-11-01
A key design issue related to the turbopump of the rocket engine is that cavitation occurs in cryogenic fluids when the fluid pressure is lower than the vapor pressure at a local thermodynamic state. Cavitation in cryogenic fluids generates substantial thermal effects and strong variations in fluid properties, which in turn alter the cavity characteristics. To date, fewer investigate the thermal effect on cavitation in cryogenic fluids clearly by the numerical methods due to the difficulty of the heat transfer in the phase change process. In order to study the thermal effect on cavitation in cryogenic fluid, computations are conducted around a 2D quarter caliber hydrofoil in liquid nitrogen and hydrogen respectively by implementing modified Merkle cavitation model, which accounts for the energy balance and variable thermodynamic properties of the fluid. The numerical results show that with the thermal effect, the vapour content in constant location decreases, the cavity becomes more porous and the interface becomes less distinct which shows increased spreading while getting shorter in length. In the cavity region, the temperature around the cavity depresses due to absorb the evaporation latent heat and the saturation pressure drops. When the vapour volume fraction is higher, the temperature depression and pressure depression becomes larger. It is also observed that a slight temperature rise is found above the reference fluid temperature at the cavity rear end attributed to the release of latent heat during the condensation process. When the fluid is operating close to its critical temperature, thermal effects on cavitation are more obviously in both the liquid nitrogen and hydrogen. The thermal effect on cavitation in liquid hydrogen is more distinctly compared with that in liquid nitrogen due to the density ratio, vapour pressure and other variable properties of the fluid. The investigation provides aid for the design of the cryogenic pump of the liquid rocket.
Thermal to electricity conversion using thermal magnetic properties
West, Phillip B [Idaho Falls, ID; Svoboda, John [Idaho Falls, ID
2010-04-27
A system for the generation of Electricity from Thermal Energy using the thermal magnetic properties of a Ferromagnetic, Electrically Conductive Material (FECM) in one or more Magnetic Fields. A FECM is exposed to one or more Magnetic Fields. Thermal Energy is applied to a portion of the FECM heating the FECM above its Curie Point. The FECM, now partially paramagnetic, moves under the force of the one or more Magnetic Fields. The movement of the FECM induces an electrical current through the FECM, generating Electricity.
Thermal properties of 433 Eros
NASA Technical Reports Server (NTRS)
Lebofsky, L. A.; Rieke, G. H.
1979-01-01
Radiometric and reflected light observations of 433 Eros at high time resolution, high accuracy, and broad spectral coverage are reported. A thermal inertia model is used to estimate the thermal inertia, albedo, and size of Eros. An albedo of 0.125 plus or minus 0.025 with axes of 39.3 plus or minus 2.0 x 16.1 plus or minus 0.8 km is found. The estimate of the albedo is about 30% lower than previous estimates.
Differential pressure corrections calculated for a tank thermal expansion experiment
Jones, F.E.
1993-12-31
The data from a tank thermal expansion experiment were treated by applying corrections to bubbler tube differential pressure measurements at the initial temperature. The tank had a capacity of 3.55 m{sup 3} and an internal height of 8.70 m. Water was used as the experimental fluid and the masses of water for the 4 experimental runs were 911.1, 1497.3, 876.98, and 2048.3 kg. Initial temperature ranged from 13.5 to 37.6 C; maximum temperatures ranged from 54.7 to 70.4 C. Four corrections were calculated for each temperature to obtain the correction to calculate the differential pressure for each successive temperature. The calculated differential pressure was compared to the measured differential pressure. The agreement between calculated and measured differential pressure was excellent.
A direct method to calculate thermal conductivity and its application in solid HMX.
Long, Y; Chen, J; Liu, Y G; Nie, F D; Sun, J S
2010-05-12
The calculation of thermal conductivity for complex material systems is a challenging problem in computational materials science. Its key point is to calculate heat flux. In this work, we derive a concise formula for this purpose based on the equation of motion and then use it to study the thermal conduction properties of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), which is a widely used plastic-bonded explosive (PBX). The results are in fair agreement with experiments and show a distinct thermal conduction anisotropy for HMX single crystals. Then we investigate some key issues of thermal conductivity, such as its temperature-dependence and composition-dependence. A series of interesting results are obtained. PMID:21393685
Thermal calculations pertaining to experiments in the Yucca Mountain Exploratory Shaft
Montan, D.N.
1986-03-01
A series of thermal calculations have been presented that appear to satisfy the needs for design of the Yucca Mountain Exploratory Shaft Tests. The accuracy of the modeling and calculational techniques employed probably exceeds the accuracy of the thermal properties used. The rather close agreement between simple analytical methods (the PLUS Family) and much more complex methods (TRUMP) suggest that the PLUS Family might be appropriate during final design to model, in a single calculation, the entire test array and sequence. Before doing further calculations it is recommended that all available thermal property information be critically evaluated to determine "best" values to be used for conductivity and saturation. Another possibility is to design one or more of the test sequences to approximately duplicate the early phase of Heater Test 1. In that experiment an unplanned power outage for about two days that occurred a week into the experiment gave extremely useful data from which to determine the conductivity and diffusivity. In any case we urge that adequate, properly calibrated instrumentation with data output available on a quasi-real time basis be installed. This would allow us to take advantage of significant power changes (planned or not) and also help "steer" the tests to desired temperatures. Finally, it should be kept in mind that the calculations presented here are strictly thermal. No hydrothermal effects due to liquid and vapor pressures have been considered.
Thermobaric calculation of a steam-thermal borehole
NASA Astrophysics Data System (ADS)
Alishaev, M. G.; Azizov, G. A.
2011-07-01
A procedure is proposed for carrying out an approximate analytical calculation of pressure and temperature along a vertical borehole for thermal water with a temperature of 150-320°C taking into account its phase transition into steam. It is shown that both a single-phase flow mode for water and a two-phase flow mode for a mixture of water and steam can appear in the borehole under certain conditions.
Thermal diffusion calculations for the ionosphere of Venus
NASA Technical Reports Server (NTRS)
Nakada, M. P.; Sullivan, E. C.
1980-01-01
Simplified multicomponent diffusion calculations are made for the ionosphere of Venus. Large differences in temperature between electrons and ions and appreciable temperature gradients that are near those of recent measurements are used. Compositions for which binary thermal diffusion coefficients for ions are the same as multi-ion ones are examined as well as those that are quite different. An attempt to combine binary coefficients to give multi-ions ones has not been particularly successful.
Thermal characterization and properties of a copper-diamond composite
Yang, Pin; Chavez, Thomas P.; DiAntonio, Christopher Brian; Coker, Eric Nicholas
2014-09-01
The thermal properties of a commercial copper-diamond composite were measured from below -50°C to above 200°C. The results of thermal expansion, heat capacity, and thermal diffusivity were reported. These data were used to calculate the thermal conductivity of the composite as a function of temperature in the thickness direction. These results are compared with estimated values based on a simple mixing rule and the temperature dependence of these physical properties is represented by curve fitting equations. These fitting equations can be used for thermal modeling of practical devices/systems at their operation temperatures. The results of the mixing rule showed a consistent correlation between the amount of copper and diamond in the composite, based on density, thermal expansion, and heat capacity measurements. However, there was a disparity between measured and estimated thermal diffusivity and thermal conductivity. These discrepancies can be caused by many intrinsic material issues such as lattice defects and impurities, but the dominant factor is attributed to the large uncertainty of the interfacial thermal conductance between diamond and copper.
Frequency-wavelength calculator with table of dielectric properties
NASA Technical Reports Server (NTRS)
Thompson, L. L.
1972-01-01
Frequency-wavelength calculator has been developed which rapidly and accurately calculates wavelength of given frequency in specific dielectric material. Unit fits into shirt pocket and includes table of dielectric properties and one-step calculator.
Thermal properties of defect melting
NASA Astrophysics Data System (ADS)
Ami, S.; Hofsäss, T.; Horsley, R.
1984-03-01
Using mean field theory and high temperature expansions the transition temperature, entropy jump and heat capacity are calculated in the recent microscopic model of defect melting proposed by Kleinert. The results are compared with the experimental data for almost isotropic substances.
Electronic, Thermal and Structural Properties of Graphene Oxide Frameworks
Zhu, Pan; Sumpter, Bobby G; Meunier, V.
2013-01-01
We report a theoretical study of the electronic, thermal, and structural properties of a series of graphene oxide frameworks (GOFs) using first-principles calculations based on density functional theory. The molecular structure of GOFs is systematically studied by varying the nature and concentration of linear boronic acid pillars and the thermal stability is assessed using ab initio molecular dynamics. The results demonstrate that GOFs are thermally stable up to 550 K and that electronic properties, such as their band gap, can be modified controllably by an appropriate choice of pillaring unit and pillar concentration. The tunability of the electronic structure using non-chemical means, e.g., mechanical strain, is also quantified. Overall, this class of materials is predicted to offer highly tunable materials electronic properties ranging from metallic to semiconducting.
Electronic, Thermal, and Structural Properties of Graphene Oxide Frameworks
Zhu, Pan; Sumpter, Bobby G; Meunier, V.
2013-01-01
We report a theoretical study of the electronic, thermal, and structural properties of a series of graphene oxide frameworks (GOFs) using first-principles calculations based on density functional theory. The molecular structure of GOFs is systematically studied by varying the nature and concentration of linear boronic acid pillars, and the thermal stability is assessed using ab initio molecular dynamics. The results demonstrate that GOFs are thermally stable up to 550 K and that electronic properties, such as their band gap, can be modified controllably by an appropriate choice of pillaring unit and pillar concentration. The tunability of the electronic structure using nonchemical means, e.g., mechanical strain, is also quantified. Overall, this class of materials is predicted to offer highly tunable materials electronic properties ranging from metallic to semiconducting.
Thermal Properties of Structural Materials Used in LWR Vessels
J. E. Daw; J. L. Rempe; D. L. Knudson
2011-01-01
High temperature material property data for structural materials used in existing Light Water Reactors (LWRs) are limited. Often, extrapolated values recommended in the literature differ significantly. To reduce uncertainties in predictions relying upon extrapolated data for LWR vessel and penetration materials, high temperature tests were completed on SA533 Grade B, Class 1 (SA533B1) low alloy steel, Stainless Steel 304 (SS304), and Inconel 600 using material property measurement systems available in the High Temperature Test Laboratory (HTTL) at the Idaho National Laboratory (INL). Properties measured include thermal expansion, specific heat capacity, and thermal diffusivity for temperatures up to 1200 °C. From these results, thermal conductivity and density were calculated. Results show that, in some cases, previously recommended values for these materials differ significantly from measured values at high temperatures.
Enhanced thermal properties of nanodiamond nanofluids
NASA Astrophysics Data System (ADS)
Sundar, L. Syam; Singh, Manoj K.; Sousa, Antonio C. M.
2016-01-01
Nanodiamond (ND) particles dispersed in ethylene glycol/water mixtures have been reported for their thermal properties and potential heat transfer applications. Commercially available ultra-dispersed diamond soot was treated with sulfuric acid-nitric acids to form single ND particles - characterized by various techniques - then prepared ND nanofluids and then measured thermal conductivity and viscosity by experimentally. The enhanced thermal conductivity for 1.0% of ND/20:80, ND/40:60 and ND/60:40 nanofluids is 17.8%, 14.2% and 11.4%; enhanced viscosity is 2.74-times, 1.73-times and 1.92-times at temperature of 60 °C, respectively. The heat transfer benefits of ND nanofluids in laminar to turbulent flow have been analyzed theoretically by using thermal properties.
Thermal radiation properties and thermal conductivity of lunar material.
Birkebak, R C; Cremers, C J; Dawson, J P
1970-01-30
The thermal radiation properties were measured for lunar fines and chips from three different lunar rocks. Measurements for the fines were made at atmospheric pressure and at a pressure of 10(-5) torr or lower. The directional reflectance was obtained over a wavelength range of 0.5 to 2.0 microns for angles of incidence up to 60 degrees. The bidirectional reflectance-the distribution of reflected light-was measured for white light angles of illumination up to 60 degrees. The thermal conductivity was measured over a temperature range 200 to 400 degrees K under vacuum conditions. PMID:17781563
NASA Astrophysics Data System (ADS)
He, Yuping
2015-03-01
We present calculations of the thermal transport coefficients of Si-based clathrates and solar perovskites, as obtained from ab initio calculations and models, where all input parameters derived from first principles. We elucidated the physical mechanisms responsible for the measured low thermal conductivity in Si-based clatherates and predicted their electronic properties and mobilities, which were later confirmed experimentally. We also predicted that by appropriately tuning the carrier concentration, the thermoelectric figure of merit of Sn and Pb based perovskites may reach values ranging between 1 and 2, which could possibly be further increased by optimizing the lattice thermal conductivity through engineering perovskite superlattices. Work done in collaboration with Prof. G. Galli, and supported by DOE/BES Grant No. DE-FG0206ER46262.
Variable thermal properties and thermal relaxation time in hyperbolic heat conduction
NASA Technical Reports Server (NTRS)
Glass, David E.; Mcrae, D. Scott
1989-01-01
Numerical solutions were obtained for a finite slab with an applied surface heat flux at one boundary using both the hyperbolic (MacCormack's method) and parabolic (Crank-Nicolson method) heat conduction equations. The effects on the temperature distributions of varying density, specific heat, and thermal relaxation time were calculated. Each of these properties had an effect on the thermal front velocity (in the hyperbolic solution) as well as the temperatures in the medium. In the hyperbolic solutions, as the density or specific heat decreased with temperature, both the temperatures within the medium and the thermal front velocity increased. The value taken for the thermal relaxation time was found to determine the 'hyperbolicity' of the heat conduction model. The use of a time dependent relaxation time allowed for solutions where the thermal energy propagated as a high temperature wave initially, but approached a diffusion process more rapidly than was possible with a constant large relaxation time.
Thermal expansion properties of composite materials
NASA Technical Reports Server (NTRS)
Johnson, R. R.; Kural, M. H.; Mackey, G. B.
1981-01-01
Thermal expansion data for several composite materials, including generic epoxy resins, various graphite, boron, and glass fibers, and unidirectional and woven fabric composites in an epoxy matrix, were compiled. A discussion of the design, material, environmental, and fabrication properties affecting thermal expansion behavior is presented. Test methods and their accuracy are discussed. Analytical approaches to predict laminate coefficients of thermal expansion (CTE) based on lamination theory and micromechanics are also included. A discussion is included of methods of tuning a laminate to obtain a near-zero CTE for space applications.
Thermal properties of supernova matter: The bulk homogeneous phase
NASA Astrophysics Data System (ADS)
Constantinou, Constantinos; Muccioli, Brian; Prakash, Madappa; Lattimer, James M.
2014-06-01
We investigate the thermal properties of the potential model equation of state of Akmal, Pandharipande, and Ravenhall. This equation of state approximates the microscopic model calculations of Akmal and Pandharipande, which feature a neutral pion condensate. We treat the bulk homogeneous phase for isospin asymmetries ranging from symmetric nuclear matter to pure neutron matter and for temperatures and densities relevant for simulations of core-collapse supernovae, protoneutron stars, and neutron star mergers. Numerical results of the state variables are compared with those of a typical Skyrme energy density functional with similar properties at nuclear densities but which differ substantially at supranuclear densities. Analytical formulas, which are applicable to nonrelativistic potential models such as the equations of state we are considering, are derived for all state variables and their thermodynamic derivatives. A highlight of our work is its focus on thermal response functions in the degenerate and nondegenerate situations, which allow checks of the numerical calculations for arbitrary degeneracy. These functions are sensitive to the density-dependent effective masses of neutrons and protons, which determine the thermal properties in all regimes of degeneracy. We develop the "thermal asymmetry free energy" and establish its relation to the more commonly used nuclear symmetry energy. We also explore the role of the pion condensate at supranuclear densities and temperatures. Tables of matter properties as functions of baryon density, composition (i.e., proton fraction), and temperature are being produced which are suitable for use in astrophysical simulations of supernovae and neutron stars.
Thermal properties for the thermal-hydraulics analyses of the BR2 maximum nominal heat flux.
Dionne, B.; Kim, Y. S.; Hofman, G. L.
2011-05-23
This memo describes the assumptions and references used in determining the thermal properties for the various materials used in the BR2 HEU (93% enriched in {sup 235}U) to LEU (19.75% enriched in {sup 235}U) conversion feasibility analysis. More specifically, this memo focuses on the materials contained within the pressure vessel (PV), i.e., the materials that are most relevant to the study of impact of the change of fuel from HEU to LEU. This section is regrouping all of the thermal property tables. Section 2 provides a summary of the thermal properties in form of tables while the following sections present the justification of these values. Section 3 presents a brief background on the approach used to evaluate the thermal properties of the dispersion fuel meat and specific heat capacity. Sections 4 to 7 discuss the material properties for the following materials: (i) aluminum, (ii) dispersion fuel meat (UAlx-Al and U-7Mo-Al), (iii) beryllium, and (iv) stainless steel. Section 8 discusses the impact of irradiation on material properties. Section 9 summarizes the material properties for typical operating temperatures. Appendix A elaborates on how to calculate dispersed phase's volume fraction. Appendix B shows the evolution of the BR2 maximum heat flux with burnup.
Thermal and thermoelectric properties of graphene.
Xu, Yong; Li, Zuanyi; Duan, Wenhui
2014-06-12
The subject of thermal transport at the mesoscopic scale and in low-dimensional systems is interesting for both fundamental research and practical applications. As the first example of truly two-dimensional materials, graphene has exceptionally high thermal conductivity, and thus provides an ideal platform for the research. Here we review recent studies on thermal and thermoelectric properties of graphene, with an emphasis on experimental progresses. A general physical picture based on the Landauer transport formalism is introduced to understand underlying mechanisms. We show that the superior thermal conductivity of graphene is contributed not only by large ballistic thermal conductance but also by very long phonon mean free path (MFP). The long phonon MFP, explained by the low-dimensional nature and high sample purity of graphene, results in important isotope effects and size effects on thermal conduction. In terms of various scattering mechanisms in graphene, several approaches are suggested to control thermal conductivity. Among them, introducing rough boundaries and weakly-coupled interfaces are promising ways to suppress thermal conduction effectively. We also discuss the Seebeck effect of graphene. Graphene itself might not be a good thermoelectric material. However, the concepts developed by graphene research might be applied to improve thermoelectric performance of other materials. PMID:24610791
Anisotropic thermal transport in Weyl semimetal TaAs: a first principles calculation.
Ouyang, Tao; Xiao, Huaping; Tang, Chao; Hu, Ming; Zhong, Jianxin
2016-06-22
A fundamental understanding of the phonon transport property is crucial to predict the thermal management performance in micro/nano-electronic devices. By combining first principle calculations and Boltzmann phonon transport equation, we investigate thermal transport in TaAs-a typical Weyl semimetal. The lattice thermal conductivity of TaAs at room temperature was found to be 39.26 W mK(-1) and 24.78 W mK(-1) along the a(b) and c crystal axis, respectively, showing obvious anisotropy. Detailed analyses of the mode level phonon properties further revealed that the three acoustic phonon modes dominate the overall thermal transport and the major phonon scattering channels in this typical Weyl semimetal were TA1/TA2/LA + O ↔ O and A + A ↔ O. The representative phonon mean free path of TaAs was also calculated in this paper, which provide helpful guidance for the thermal management of TaAs-based electronic devices. PMID:27271203
NASA Technical Reports Server (NTRS)
Haskins, Justin; Kinaci, Alper; Sevik, Cem; Cagin, Tahir
2012-01-01
It is widely known that graphene and many of its derivative nanostructures have exceedingly high reported thermal conductivities (up to 4000 W/mK at 300 K). Such attractive thermal properties beg the use of these structures in practical devices; however, to implement these materials while preserving transport quality, the influence of structure on thermal conductivity should be thoroughly understood. For graphene nanostructures, having average phonon mean free paths on the order of one micron, a primary concern is how size influences the potential for heat conduction. To investigate this, we employ a novel technique to evaluate the lattice thermal conductivity from the Green-Kubo relations and equilibrium molecular dynamics in systems where phonon-boundary scattering dominates heat flow. Specifically, the thermal conductivities of graphene nanoribbons and carbon nanotubes are calculated in sizes up to 3 microns, and the relative influence of boundary scattering on thermal transport is determined to be dominant at sizes less than 1 micron, after which the thermal transport largely depends on the quality of the nanostructure interface. The method is also extended to carbon nanostructures (fullerenes) where phonon confinement, as opposed to boundary scattering, dominates, and general trends related to the influence of curvature on thermal transport in these materials are discussed.
NASA Astrophysics Data System (ADS)
Khatun, Ayesha
The thermal properties of the sidewall lining materials are capturing attention since the last two decades. Good prediction of the dynamic thermal behaviour of Hall Heroult cells, including precise estimation of energy losses and location of the side ledge formed by the solidification of electrolytic bath, is made possible when the sidelining materials are well characterized in function of temperature. The present work aim at measuring the thermal diffusivity, heat capacity and thermal conductivity of silicon carbide (SiC), graphitic and graphitized carbon materials and cryolite (Na3AlF 6) based on transient characterization techniques. The thermal diffusivity and the heat capacity are measured by using state-of-the-art transient laser flash analyzer and differential scanning calorimeter respectively. The thermal conductivity is calculated by assuming a constant density. The range of precision error for each thermal property is also calculated for a finite number of data sets. Empirical correlation has been drawn for each of the properties to describe the relation with temperature in mathematical terms. Thermal characterization of the latent heat evolved during the melting of ledge is also carried out. Finally, based on the calculations conducted with a 2-D numerical model, the effect of the precision errors of temperature varying thermal properties of the sidewall materials and ledge on the dynamic behaviour of a laboratory scale phase change reactor is also presented. The results, so obtained, encourage further studies on the thermal properties of materials used in the aluminium reduction cell to find out the thermal environment inside the cell, heat loss estimation and effect of the additives on the location of ledge. Key words: Thermal conductivity, thermal diffusivity, heat capacity, temperature varying properties, precision error, phase change profile, latent heat.
Thermal transport properties of grey cast irons
Hecht, R.L.; Dinwiddie, R.B.; Porter, W.D.; Wang, Hsin
1996-10-01
Thermal diffusivity and thermal conductivity of grey cast iron have been measured as a function of graphite flake morphology, chemical composition, and position in a finished brake rotor. Cast iron samples used for this investigation were cut from ``step block`` castings designed to produce iron with different graphite flake morphologies resulting from different cooling rates. Samples were also machined from prototype alloys and from production brake rotors representing a variation in foundry practice. Thermal diffusivity was measured at room and elevated temperatures via the flash technique. Heat capacity of selected samples was measured with differential scanning calorimetry, and these results were used to calculate the thermal conductivity. Microstructure of the various cast iron samples was quantified by standard metallography and image analysis, and the chemical compositions were determined by optical emission spectroscopy.
NASA Astrophysics Data System (ADS)
Martínez, G. M.; Rennó, N.; Fischer, E.; Borlina, C. S.; Hallet, B.; Torre Juárez, M.; Vasavada, A. R.; Ramos, M.; Hamilton, V.; Gomez-Elvira, J.; Haberle, R. M.
2014-08-01
The analysis of the surface energy budget (SEB) yields insights into soil-atmosphere interactions and local climates, while the analysis of the thermal inertia (I) of shallow subsurfaces provides context for evaluating geological features. Mars orbital data have been used to determine thermal inertias at horizontal scales of ~104 m2 to ~107 m2. Here we use measurements of ground temperature and atmospheric variables by Curiosity to calculate thermal inertias at Gale Crater at horizontal scales of ~102 m2. We analyze three sols representing distinct environmental conditions and soil properties, sol 82 at Rocknest (RCK), sol 112 at Point Lake (PL), and sol 139 at Yellowknife Bay (YKB). Our results indicate that the largest thermal inertia I = 452 J m-2 K-1 s-1/2 (SI units used throughout this article) is found at YKB followed by PL with I = 306 and RCK with I = 295. These values are consistent with the expected thermal inertias for the types of terrain imaged by Mastcam and with previous satellite estimations at Gale Crater. We also calculate the SEB using data from measurements by Curiosity's Rover Environmental Monitoring Station and dust opacity values derived from measurements by Mastcam. The knowledge of the SEB and thermal inertia has the potential to enhance our understanding of the climate, the geology, and the habitability of Mars.
Martínez, G M; Rennó, N; Fischer, E; Borlina, C S; Hallet, B; de la Torre Juárez, M; Vasavada, A R; Ramos, M; Hamilton, V; Gomez-Elvira, J; Haberle, R M
2014-01-01
The analysis of the surface energy budget (SEB) yields insights into soil-atmosphere interactions and local climates, while the analysis of the thermal inertia (I) of shallow subsurfaces provides context for evaluating geological features. Mars orbital data have been used to determine thermal inertias at horizontal scales of ∼104 m2 to ∼107 m2. Here we use measurements of ground temperature and atmospheric variables by Curiosity to calculate thermal inertias at Gale Crater at horizontal scales of ∼102 m2. We analyze three sols representing distinct environmental conditions and soil properties, sol 82 at Rocknest (RCK), sol 112 at Point Lake (PL), and sol 139 at Yellowknife Bay (YKB). Our results indicate that the largest thermal inertia I = 452 J m−2 K−1 s−1/2 (SI units used throughout this article) is found at YKB followed by PL with I = 306 and RCK with I = 295. These values are consistent with the expected thermal inertias for the types of terrain imaged by Mastcam and with previous satellite estimations at Gale Crater. We also calculate the SEB using data from measurements by Curiosity's Rover Environmental Monitoring Station and dust opacity values derived from measurements by Mastcam. The knowledge of the SEB and thermal inertia has the potential to enhance our understanding of the climate, the geology, and the habitability of Mars. PMID:26213666
NASA Astrophysics Data System (ADS)
Pennec, Fabienne; Alzina, Arnaud; Tessier-Doyen, Nicolas; Naitali, Benoit; Smith, David S.
2012-11-01
This work is about the calculation of thermal conductivity of insulating building materials made from plant particles. To determine the type of raw materials, the particle sizes or the volume fractions of plant and binder, a tool dedicated to calculate the thermal conductivity of heterogeneous materials has been developped, using the discrete element method to generate the volume element and the finite element method to calculate the homogenized properties. A 3D optical scanner has been used to capture plant particle shapes and convert them into a cluster of discret elements. These aggregates are initially randomly distributed but without any overlap, and then fall down in a container due to the gravity force and collide with neighbour particles according to a velocity Verlet algorithm. Once the RVE is built, the geometry is exported in the open-source Salome-Meca platform to be meshed. The calculation of the effective thermal conductivity of the heterogeneous volume is then performed using a homogenization technique, based on an energy method. To validate the numerical tool, thermal conductivity measurements have been performed on sunflower pith aggregates and on packed beds of the same particles. The experimental values have been compared satisfactorily with a batch of numerical simulations.
Calculation of Hugoniot values from atomic properties
Walker, F.E.; Walker, F.G.; Walker, J.B.
1986-01-01
A relatively simple equation is presented for use in calculating the Hugoniot values of any condensed element from its atomic weight, atomic radius, and density. Calculations from the equation are compared with data for many elements, and a discussion of the development and utility of the equation is included. The equation also appears to be useful for the gaseous elements when they are in condensed phases. 19 refs., 12 figs., 9 tabs.
Coefficients for calculating thermodynamic and transport properties of individual species
NASA Technical Reports Server (NTRS)
Mcbride, Bonnie J.; Gordon, Sanford; Reno, Martin A.
1993-01-01
Libraries of thermodynamic data and transport properties are given for individual species in the form of least-squares coefficients. Values of C(sup 0)(sub p)(T), H(sup 0)(T), and S(sup 0)(T) are available for 1130 solid, liquid, and gaseous species. Viscosity and thermal conductivity data are given for 155 gases. The original C(sup 0)(sub p)(T) values were fit to a fourth-order polynomial with integration constants for H(sup 0)(T) and S(sup 0)(T). For each species the integration constant for H(sup 0)(T) includes the heat of formation. Transport properties have a different functional form. The temperature range for most of the data is 300 to 5000 K, although some of the newer thermodynamic data have a range of 200 to 6000 K. Because the species are mainly possible products of reaction, the data are useful for chemical equilibrium and kinetics computer codes. Much of the data has been distributed for several years with the NASA Lewis equilibrium program CET89. The thermodynamic properties of the reference elements were updated along with about 175 species that involve the elements carbon, hydrogen, oxygen, and nitrogen. These sets of data will be distributed with the NASA Lewis personal computer program for calculating chemical equilibria, CETPC.
Novel thermal properties of nanostructured materials.
Eastman, J. A.
1999-01-13
A new class of heat transfer fluids, termed nanofluids, has been developed by suspending nanocrystalline particles in liquids. Due to the orders-of-magnitude larger thermal conductivities of solids compared to those of liquids such as water, significantly enhanced thermal properties are obtained with nanofluids. For example, an approximately 20% improvement in effective thermal conductivity is observed when 5 vol.% CuO nanoparticles are added to water. Even more importantly, the heat transfer coefficient of water under dynamic flow conditions is increased more than 15% with the addition of less than 1 vol.% CuO particles. The use of nanofluids could impact many industrial sectors, including transportation, energy supply and production, electronics, textiles, and paper production by, for example, decreasing pumping power needs or reducing heat exchanger sizes. In contrast to the enhancement in effective thermal transport rates that is obtained when nanoparticles are suspended in fluids, nanocrystalline coatings are expected to exhibit reduced thermal conductivities compared to coarse-grained coatings. Reduced thermal conductivities are predicted to arise because of a reduction in the mean free path of phonons due to presence of grain boundaries. This behavior, combined with improved mechanical properties, makes nanostructured zirconia coatings excellent candidates for future applications as thermal barriers. Yttria-stabilized zirconia (YSZ) thin films are being produced by metal-organic chemical vapor deposition techniques. Preliminary results have indicated that the thermal conductivity is reduced by approximately a factor-of-two at room temperature in 10 nm grain-sized YSZ compared to coarse-grained or single crystal YSZ.
High-Fidelity Coupled Monte-Carlo/Thermal-Hydraulics Calculations
NASA Astrophysics Data System (ADS)
Ivanov, Aleksandar; Sanchez, Victor; Ivanov, Kostadin
2014-06-01
Monte Carlo methods have been used as reference reactor physics calculation tools worldwide. The advance in computer technology allows the calculation of detailed flux distributions in both space and energy. In most of the cases however, those calculations are done under the assumption of homogeneous material density and temperature distributions. The aim of this work is to develop a consistent methodology for providing realistic three-dimensional thermal-hydraulic distributions by coupling the in-house developed sub-channel code SUBCHANFLOW with the standard Monte-Carlo transport code MCNP. In addition to the innovative technique of on-the fly material definition, a flux-based weight-window technique has been introduced to improve both the magnitude and the distribution of the relative errors. Finally, a coupled code system for the simulation of steady-state reactor physics problems has been developed. Besides the problem of effective feedback data interchange between the codes, the treatment of temperature dependence of the continuous energy nuclear data has been investigated.
Thermal properties of food and pharmaceutical powders
NASA Astrophysics Data System (ADS)
Abiad, Mohamad Ghassan
Foods and pharmaceuticals are complex systems usually exposed to various environmental conditions during processing and thus storage, stability, functionality and quality are key attributes that deserve careful attention. The quality and stability of foods and pharmaceuticals are mainly affected by environmental conditions such as temperature, humidity, time, and processing conditions (e.g. shear, pressure) under which they may undergo physical and/or chemical transformations. Glass transition as well as other thermal properties is a key to understand how external conditions affect physical changes of such materials. Development of new materials and understanding the physico-chemical behavior of existing ones require a scientific foundation that translates into safe and high quality foods, improved quality of pharmaceuticals and nutraceuticals with lower risk to patients and functional efficacy of polymers used in food and medicinal products. This research provides an overview of the glass transition and other thermal properties and introduces novel methods developed to characterize such properties.
NASA Astrophysics Data System (ADS)
Taheri, Siavash; Shadman, Muhammad; Ahadi, Zohreh; Asgari, Farid; Mighani, Hossein
2014-07-01
An equilibrium molecular dynamics simulation is applied to investigate the thermal properties of a single-walled carbon nanotube/poly(phenylenesulfone) as nanocomposite material. Cohesive energy density and the Hildebrand solubility parameter of pure poly(phenylenesulfone) and nanocomposite are calculated to compare the thermal analysis of them. The results indicate that carbon nanotube/poly(phenylenesulfone) nanocomposites are thermally stable than pure poly(phenylenesulfone); however, poly(phenylenesulfone) is a thermally stable polymer. This means carbon nanotube can further improve thermal properties of thermally stable polymer.
THERMAL: A routine designed to calculate neutron thermal scattering. Revision 1
Cullen, D.E.
1995-09-19
THERMAL is designed to calculate neutron thermal scattering that is elastic and isotropic in the center of mass system. At low energy thermal motion will be included. At high energies the target nuclei are assumed to be stationary. The point of transition between low and high energies has been defined to insure a smooth transition. It is assumed that at low energy the elastic cross section is constant in the relative system. At high energy the cross section can be of any form. You can use this routine for all energies where the elastic scattering is isotropic in the center of mass system. In most materials this will be a fairly high energy, e.g., the keV energy range. The THERMAL method is simple, clean, easy to understand, and most important very efficient; on a SUN SPARC-10 workstation, at low energies with thermal scattering it can do almost 6 million scatters a minute and at high energy over 13 million. Warning: This version of THERMAL completely supersedes the original version described in the same report number, dated February 24, 1995. The method used in the original code is incorrect, as explained in this report.
Calculated fission properties of the heaviest elements
Moeller, P.; Nix, J.R.; Swiatecki, W.J.
1986-09-01
A quantitative calculation is presented that shows where high-kinetic-energy symmetric fission occurs and why it is associated with a sudden and large decrease in fission half-lives. The study is based on calculations of potential-energy surfaces in the macroscopic-microscopic model and a semi-empirical model for the nuclear inertia. For the macroscopic part a Yukawa-plus-exponential model is used and for the microscopic part a folded-Yukawa single-particle potential is used. The three-quadratic-surface parameterization generates shapes for which the potential-energy surfaces are calculated. The use of this parameterization and the use of the finite-range macroscopic model allows for the study of two touching spheres and similar shapes. The results of the calculations in terms of potential-energy surfaces and fission half-lives are presented for heavy even nuclei. The surfaces are displayed in the form of contour diagrams as functions of two moments of the shape. 53 refs., 15 figs., 1 tab.
Calculation and application of combined diffusion coefficients in thermal plasmas.
Murphy, Anthony B
2014-01-01
The combined diffusion coefficient method is widely used to treat the mixing and demixing of different plasma gases and vapours in thermal plasmas, such as welding arcs and plasma jets. It greatly simplifies the treatment of diffusion for many gas mixtures without sacrificing accuracy. Here, three subjects that are important in the implementation of the combined diffusion coefficient method are considered. First, it is shown that different expressions for the combined diffusion coefficients, arising from different definitions for the stoichiometric coefficients that assign the electrons to the two gases, are equivalent. Second, an approach is presented for calculating certain partial differential terms in the combined temperature and pressure diffusion coefficients that can cause difficulties. Finally, a method for applying the combined diffusion coefficients in computational models, which typically require diffusion to be expressed in terms of mass fraction gradients, is given. PMID:24603457
Calculation and application of combined diffusion coefficients in thermal plasmas
Murphy, Anthony B.
2014-01-01
The combined diffusion coefficient method is widely used to treat the mixing and demixing of different plasma gases and vapours in thermal plasmas, such as welding arcs and plasma jets. It greatly simplifies the treatment of diffusion for many gas mixtures without sacrificing accuracy. Here, three subjects that are important in the implementation of the combined diffusion coefficient method are considered. First, it is shown that different expressions for the combined diffusion coefficients, arising from different definitions for the stoichiometric coefficients that assign the electrons to the two gases, are equivalent. Second, an approach is presented for calculating certain partial differential terms in the combined temperature and pressure diffusion coefficients that can cause difficulties. Finally, a method for applying the combined diffusion coefficients in computational models, which typically require diffusion to be expressed in terms of mass fraction gradients, is given. PMID:24603457
Effect of molecular models on viscosity and thermal conductivity calculations
NASA Astrophysics Data System (ADS)
Weaver, Andrew B.; Alexeenko, Alina A.
2014-12-01
The effect of molecular models on viscosity and thermal conductivity calculations is investigated. The Direct Simulation Monte Carlo (DSMC) method for rarefied gas flows is used to simulate Couette and Fourier flows as a means of obtaining the transport coefficients. Experimental measurements for argon (Ar) provide a baseline for comparison over a wide temperature range of 100-1,500 K. The variable hard sphere (VHS), variable soft sphere (VSS), and Lennard-Jones (L-J) molecular models have been implemented into a parallel version of Bird's one-dimensional DSMC code, DSMC1, and the model parameters have been recalibrated to the current experimental data set. While the VHS and VSS models only consider the short-range, repulsive forces, the L-J model also includes constributions from the long-range, dispersion forces. Theoretical results for viscosity and thermal conductivity indicate the L-J model is more accurate than the VSS model; with maximum errors of 1.4% and 3.0% in the range 300-1,500 K for L-J and VSS models, respectively. The range of validity of the VSS model is extended to 1,650 K through appropriate choices for the model parameters.
NASA Astrophysics Data System (ADS)
Sun, J. G.; Tao, N.
2016-02-01
Thermal barrier coatings (TBCs) are extensively used on hot gas-path components in gas turbines to improve engine performance and extend component life. TBC thermal properties, specifically the thermal conductivity and heat capacity (the product of density and specific heat), are important parameters in these applications. These TBC properties are usually measured by destructive methods with specially prepared TBC samples. Nondestructive evaluation (NDE) methods have been developed in recently years that can measure TBC properties on natural TBC samples. However, many have limitations when examining TBCs on engine components. One exception is the pulsed thermal imaging - multilayer analysis (PTI-MLA) method, which can be applied to essentially any TBC samples with one or more coating layers and can determine TBC property distributions over the entire TBC surface. This paper describes its basic theories and implementations and discusses its potential applications to all areas of TBC studies.
Optimization of Norbornadiene Compounds for Solar Thermal Storage by First-Principles Calculations.
Kuisma, Mikael; Lundin, Angelica; Moth-Poulsen, Kasper; Hyldgaard, Per; Erhart, Paul
2016-07-21
Molecular photoswitches capable of storing solar energy are interesting candidates for future renewable energy applications. Here, using quantum mechanical calculations, we carry out a systematic screening of crucial optical (solar spectrum match) and thermal (storage energy density) properties of 64 such compounds based on the norbornadiene-quadricyclane system. Whereas a substantial number of these molecules reach the theoretical maximum solar power conversion efficiency, this requires a strong red-shift of the absorption spectrum, which causes undesirable absorption by the photoisomer as well as reduced thermal stability. These compounds typically also have a large molecular mass, leading to low storage densities. By contrast, single-substituted systems achieve a good compromise between efficiency and storage density, while avoiding competing absorption by the photo-isomer. This establishes guiding principles for the future development of molecular solar thermal storage systems. PMID:27254282
Acoustic and thermal properties of tissue
NASA Astrophysics Data System (ADS)
Retat, L.; Rivens, I.; ter Haar, G. R.
2012-10-01
Differences in ultrasound (US) and thermal properties of abdominal soft tissues may affect the delivery of thermal therapies such as high intensity focused ultrasound and may provide a basis for US monitoring of such therapies. 21 rat livers were obtained, within one hour of surgical removal. For a single liver, 3 lobes were selected and each treated in one of 3 ways: maintained at room temperature, water bath heated to 50°C ± 1°C for 10 ± 0.5 minutes, or water bath heated to 60°C ± 1°C for 10 ± 0.6 minutes. The attenuation coefficient, speed of sound and thermal conductivity of fresh rat liver was measured. The attenuation coefficients and speed of sound were measured using the finite-amplitude insertion-substitution (FAIS) method. For each rat liver, the control and treated lobes were scanned using a pair of weakly focused 2.5 MHz Imasonic transducers over the range 1.8 to 3 MHz. The conductivity measurement apparatus was designed to provide one-dimensional heat flow through each specimen using a combination of insulation, heat source and heat sink. Using 35 MHz US images to determine the volume of air trapped in the system, the thermal conductivity was corrected using a simulation based on the Helmhotz bio-heat equation. The process of correlating these results with biological properties is discussed.
Heuze, F.E.
1983-03-01
An attempt to model the complex thermal and mechanical phenomena occurring in the disposal of high-level nuclear wastes in rock at high power loading is described. Such processes include melting of the rock, convection of the molten material, and very high stressing of the rock mass, leading to new fracturing. Because of the phase changes and the wide temperature ranges considered, realistic models must provide for coupling of the thermal and mechanical calculations, for large deformations, and for steady-state temperature-depenent creep of the rock mass. Explicit representation of convection would be desirable, as would the ability to show fracture development and migration of fluids in cracks. Enhancements to SNAGRE consisted of: array modifications to accommodate complex variations of thermal and mechanical properties with temperature; introduction of the ability of calculate thermally induced stresses; improved management of the minimum time step and minimum temperature step to increase code efficiency; introduction of a variable heat-generation algorithm to accommodate heat decay of the nuclear materials; streamlining of the code by general editing and extensive deletion of coding used in mesh generation; and updating of the program users' manual. The enhanced LLNL version of the code was renamed LSANGRE. Phase changes were handled by introducing sharp variations in the specific heat of the rock in a narrow range about the melting point. The accuracy of this procedure was tested successfully on a melting slab problem. LSANGRE replicated the results of both the analytical solution and calculations with the finite difference TRUMP code. Following enhancement and verification, a purely thermal calculation was carried to 105 years. It went beyond the extent of maximum melt and into the beginning of the cooling phase.
Thermal properties of an erythritol derivative
NASA Astrophysics Data System (ADS)
Trhlikova, Lucie; Prikryl, Radek; Zmeskal, Oldrich
2016-06-01
Erythritol (C4H10O4) is a sugar alcohol (or polyol) that is commonly used in the food industry. Its molar mass is 122.12 g.mol-1 and mass density 1450 kg.m-3. Erythritol, an odorless crystalline powder, can also be characterized by other physical parameters like melting temperature (121 °C) and boiling temperature (329 °C). The substance can be used for the accumulation of energy in heat exchangers based on various oils or water. The PlusICE A118 product manufactured by the PCM Products Ltd. company (melting temperature Θ = 118 °C, specific heat capacity cp = 2.70 kJ.K-1.kg-1, mass density 1450 kg.m-3, latent heat capacity 340 kJ.kg-1, volumetric heat capacity 493 MJ.m-3) is based on an erythritol-type medium. Thermal properties of the PlusICE A118 product in both solid and liquid phase were investigated for this purpose in terms of potential applications. Temperature dependences of its thermal parameters (thermal diffusivity, thermal conductivity, and specific heat) were determined using a transient (step-wise) method. A fractal model of heat transport was used for determination of the above thermal parameters. This model is independent of geometry and type of sample heating. Moreover, it also considers heat losses. The experiment confirmed the formerly declared value of phase change temperature, about 120 °C.
Computation of Thermally Perfect Compressible Flow Properties
NASA Technical Reports Server (NTRS)
Witte, David W.; Tatum, Kenneth E.; Williams, S. Blake
1996-01-01
A set of compressible flow relations for a thermally perfect, calorically imperfect gas are derived for a value of c(sub p) (specific heat at constant pressure) expressed as a polynomial function of temperature and developed into a computer program, referred to as the Thermally Perfect Gas (TPG) code. The code is available free from the NASA Langley Software Server at URL http://www.larc.nasa.gov/LSS. The code produces tables of compressible flow properties similar to those found in NACA Report 1135. Unlike the NACA Report 1135 tables which are valid only in the calorically perfect temperature regime the TPG code results are also valid in the thermally perfect, calorically imperfect temperature regime, giving the TPG code a considerably larger range of temperature application. Accuracy of the TPG code in the calorically perfect and in the thermally perfect, calorically imperfect temperature regimes are verified by comparisons with the methods of NACA Report 1135. The advantages of the TPG code compared to the thermally perfect, calorically imperfect method of NACA Report 1135 are its applicability to any type of gas (monatomic, diatomic, triatomic, or polyatomic) or any specified mixture of gases, ease-of-use, and tabulated results.
Rock properties and their effect on thermally-induced displacements and stresses
Chan, T.; Hood, M.; Board, M.
1980-02-01
A discussion is given of the importance of material properties in the finite-element calculations for thermally induced displacements and stresses resulting from a heating experiment in an in-situ granitic rock, at Stripa, Sweden. Comparisons are made between field measurements and finite element method calculations using (1) temperature independent, (2) temperature dependent thermal and thermomechanical properties and (3) in-situ and laboratory measurements for Young's modulus. The calculations of rock displacements are influenced predominantly by the temperature dependence of the thermal expansion coefficient, whereas the dominant factor affecting predictions for rock stresses is the in-situ modulus.
Rock properties and their effect on thermally induced displacements and stresses
Chan, T.; Mood, M.
1982-12-01
A discussion is given of the importance of material properties in the finite-element calculations for thermally induced displacements and stresses resulting from a heating experiment in an in-situ granitic rock, at Stripa, Sweden. Comparisons are made between field measurements and finite element method calculations using (i) temperature independent, (ii) temperature dependent thermal and thermomechanical properties, and (iii) in-situ and laboratory measurements for Young's modulus. The calculations of rock displacements are influenced predominantly by the temperature dependence of the thermal expansion coefficient, whereas the dominant factor affecting predictions or rock stresses is the in-situ modulus.
Computer code for determination of thermally perfect gas properties
NASA Technical Reports Server (NTRS)
Witte, David W.; Tatum, Kenneth E.
1994-01-01
A set of one-dimensional compressible flow relations for a thermally perfect, calorically imperfect gas is derived for the specific heat c(sub p), expressed as a polynomial function of temperature, and developed into the thermally perfect gas (TPG) computer code. The code produces tables of compressible flow properties similar to those of NACA Rep. 1135. Unlike the tables of NACA Rep. 1135 which are valid only in the calorically perfect temperature regime, the TPG code results are also valid in the thermally perfect calorically imperfect temperature regime which considerably extends the range of temperature application. Accuracy of the TPG code in the calorically perfect temperature regime is verified by comparisons with the tables of NACA Rep. 1135. In the thermally perfect, calorically imperfect temperature regime, the TPG code is validated by comparisons with results obtained from the method of NACA Rep. 1135 for calculating the thermally perfect calorically imperfect compressible flow properties. The temperature limits for application of the TPG code are also examined. The advantage of the TPG code is its applicability to any type of gas (monatomic, diatomic, triatomic, or polyatomic) or any specified mixture thereof, whereas the method of NACA Rep. 1135 is restricted to only diatomic gases.
Physical Origins of Thermal Properties of Cement Paste
NASA Astrophysics Data System (ADS)
Abdolhosseini Qomi, Mohammad Javad; Ulm, Franz-Josef; Pellenq, Roland J.-M.
2015-06-01
Despite the ever-increasing interest in multiscale porous materials, the chemophysical origin of their thermal properties at the nanoscale and its connection to the macroscale properties still remain rather obscure. In this paper, we link the atomic- and macroscopic-level thermal properties by combining tools of statistical physics and mean-field homogenization theory. We begin with analyzing the vibrational density of states of several calcium-silicate materials in the cement paste. Unlike crystalline phases, we indicate that calcium silicate hydrates (CSH) exhibit extra vibrational states at low frequencies (<2 THz ) compared to the vibrational states predicted by the Debye model. This anomaly is commonly referred to as the boson peak in glass physics. In addition, the specific-heat capacity of CSH in both dry and saturated states scales linearly with the calcium-to-silicon ratio. We show that the nanoscale-confining environment of CSH decreases the apparent heat capacity of water by a factor of 4. Furthermore, full thermal conductivity tensors for all phases are calculated via the Green-Kubo formalism. We estimate the mean free path of phonons in calcium silicates to be on the order of interatomic bonds. This satisfies the scale separability condition and justifies the use of mean-field homogenization theories for upscaling purposes. Upscaling schemes yield a good estimate of the macroscopic specific-heat capacity and thermal conductivity of cement paste during the hydration process, independent of fitting parameters.
Tabulated In-Drift Geometric and Thermal Properties Used In Drift-Scale Models for TSPA-SR
N.D. Francis
2000-06-16
The objective of this calculation is to provide in-drift physical properties required by the drift-scale models (both two- and three-dimensional) used in total system performance assessments (TSPA). The physical properties include waste package geometry, waste package thermal properties, emplacement drift geometry including backfill and invert geometry and properties (both thermal and hydrologic), drip shield geometry and thermal properties, all tabulated in a single source.
Effect of element density on the NASTRAN calculated mechanical and thermal stresses of a spar
NASA Technical Reports Server (NTRS)
Jenkins, J. M.
1979-01-01
A NASTRAN model of a spar was examined to determine the sensitivity of calculated axial thermal stresses and bending stresses to changes in element density of the model. The thermal stresses calculated with three different element densities resulted in drastically differing values. The position of the constraint also significantly affected the value of the calculated thermal stresses. Mechanical stresses calculated from an applied loading were insensitive to element density.
Determining the Thermal Properties of Space Lubricants
NASA Technical Reports Server (NTRS)
Maldonado, Christina M.
2004-01-01
Many mechanisms used in spacecrafts, such as satellites or the space shuttle, employ ball bearings or gears that need to be lubricated. Normally this is not a problem, but in outer space the regular lubricants that are used on Earth will not function properly. Regular lubricants will quickly vaporize in the near vacuum of space. A unique liquid called a perfluoropolyalkylether (PFPE) has an extremely low vapor pressure, around l0(exp -10) torr at 20 C, and has been used in numerous satellites and is currently used in the space shuttle. Many people refer to the PFPEs as "liquid Teflon". PFPE lubricants however, have a number of problems with them. Lubricants need many soluble additives, especially boundary and anti-wear additives, in them to function properly. All the regular known boundary additives are insoluble in PFPEs and so PFPEs lubricate poorly under highly loaded conditions leading to many malfunctioning ball bearings and gears. JAXA, the Japanese Space Agency, is designing and building a centrifuge rotor to be installed in the International Space Station. The centrifuge rotor is part of a biology lab module. They have selected a PFPE lubricant to lubricate the rotor s ball bearings and NASA bearing experts feel this is not a wise choice. An assessment of the centrifuge rotor design is being conducted by NASA and part of the assessment entails knowing the physical and thermal properties of the PFPE lubricant. One important property, the thermal diffusivity, is not known. An experimental apparatus was set up in order to measure the thermal diffusivity of the PFPE. The apparatus consists of a constant temperature heat source, cylindrical Pyrex glassware, a thermal couple and digital thermometer. The apparatus was tested and calibrated using water since the thermal diffusivity of water is known.
WASP: A flexible FORTRAN 4 computer code for calculating water and steam properties
NASA Technical Reports Server (NTRS)
Hendricks, R. C.; Peller, I. C.; Baron, A. K.
1973-01-01
A FORTRAN 4 subprogram, WASP, was developed to calculate the thermodynamic and transport properties of water and steam. The temperature range is from the triple point to 1750 K, and the pressure range is from 0.1 to 100 MN/m2 (1 to 1000 bars) for the thermodynamic properties and to 50 MN/m2 (500 bars) for thermal conductivity and to 80 MN/m2 (800 bars) for viscosity. WASP accepts any two of pressure, temperature, and density as input conditions. In addition, pressure and either entropy or enthalpy are also allowable input variables. This flexibility is especially useful in cycle analysis. The properties available in any combination as output include temperature, density, pressure, entropy, enthalpy, specific heats, sonic velocity, viscosity, thermal conductivity, surface tension, and the Laplace constant. The subroutine structure is modular so that the user can choose only those subroutines necessary to his calculations. Metastable calculations can also be made by using WASP.
Three-dimensional surface grid generation for calculation of thermal radiation shape factors
NASA Technical Reports Server (NTRS)
Aly, Hany M.
1992-01-01
A technique is described to generate three dimensional surface grids suitable for calculating shape factors for thermal radiative heat transfer. The surface under consideration is approximated by finite triangular elements generated in a special manner. The grid is generated by dividing the surface into a two dimensional array of nodes. Each node is defined by its coordinates. Each set of four adjacent nodes is used to construct two triangular elements. Each triangular element is characterized by the vector representation of its vertices. Vector algebra is used to calculate all desired geometric properties of grid elements. The properties are used to determine the shape factor between the element and an area element in space. The grid generation can be graphically displayed using any software with three dimensional features. DISSPLA was used to view the grids.
Preliminary result of transport properties calculation molten Ag-based superionics
NASA Astrophysics Data System (ADS)
Oztek, H. O.; Yılmaz, M.; Kavanoz, H. B.
2016-03-01
We studied molten Ag based superionics (AgI, Ag2S and Ag3S I) which are well defined with Vashista-Rahman potential. Molecular Dynamic simulation code is Moldy which is used for canonical ensemble (NPT). Thermal properties are obtained from Green-Kubo formalism with equilibrium molecular dynamics (EMD) simulation. These calculation results are compared with the experimentals results.
Crystal dynamics and thermal properties of neptunium dioxide
NASA Astrophysics Data System (ADS)
Maldonado, P.; Paolasini, L.; Oppeneer, P. M.; Forrest, T. R.; Prodi, A.; Magnani, N.; Bosak, A.; Lander, G. H.; Caciuffo, R.
2016-04-01
We report an experimental and theoretical investigation of the lattice dynamics and thermal properties of the actinide dioxide NpO2. The energy-wave-vector dispersion relation for normal modes of vibration propagating along the [001 ] , [110 ] , and [111 ] high-symmetry lines in NpO2 at room temperature has been determined by measuring the coherent one-phonon scattering of x rays from an ˜1.2 -mg single-crystal specimen, the largest available single crystal for this compound. The results are compared against ab initio phonon dispersions computed within the first-principles density functional theory in the generalized gradient approximation plus Hubbard U correlation (GGA+U ) approach, taking into account third-order anharmonicity effects in the quasiharmonic approximation. Good agreement with the experiment is obtained for calculations with an on-site Coulomb parameter U =4 eV and Hund's exchange J =0.6 eV in line with previous electronic structure calculations. We further compute the thermal expansion, heat capacity, thermal conductivity, phonon linewidth, and thermal phonon softening, and compare with available experiments. The theoretical and measured heat capacities are in close agreement with another. About 27% of the calculated thermal conductivity is due to phonons with energy higher than 25 meV (˜6 THz ), suggesting an important role of high-energy optical phonons in the heat transport. The simulated thermal expansion reproduces well the experimental data up to about 1000 K, indicating a failure of the quasiharmonic approximation above this limit.
Tables for simplifying calculations of activities produced by thermal neutrons
Senftle, F.E.; Champion, W.R.
1954-01-01
The method of calculation described is useful for the types of work of which examples are given. It is also useful in making rapid comparison of the activities that might be expected from several different elements. For instance, suppose it is desired to know which of the three elements, cobalt, nickel, or vanadium is, under similar conditions, activated to the greatest extent by thermal neutrons. If reference is made to a cross-section table only, the values may be misleading unless properly interpreted by a suitable comparison of half-lives and abundances. In this table all the variables have been combined and the desired information can be obtained directly from the values of A 3??, the activity produced per gram per second of irradiation, under the stated conditions. Hence, it is easily seen that, under similar circumstances of irradiation, vanadium is most easily activated even though the cross section of one of the cobalt isotopes is nearly five times that of vanadium and the cross section of one of the nickel isotopes is three times that of vanadium. ?? 1954 Societa?? Italiana di Fisica.
Functional properties of thermally treated legume flours.
Nagmani, B; Prakash, J
1997-05-01
Functional properties of four thermally treated decorticated legume flours namely, bengal gram (Cicer arietinum), black gram (Phaseolus f1p4o Roxb.), green gram (Phaseolus aureus Roxb.) and lentils (Lens esculenta) were studied. Samples with moisture levels of 3.2, 3.3, 1.3 and 5.0% for all four were subjected to dry heat treatment in a covered vessel in pressure cooker. (Untreated flours served as controls. Thermal treatment lowered nitrogen solubility profiles of all flours and increased water absorption capacities in bengal gram (146) black gram (451) and lentil (206) over control values of 138, 441 and 180 ml/100 g of flour respectively. Fat absorption capacities decreased in thermally treated bengal gram and black gram (242 and 292) as against 298 and 303 ml/100 g for untreated samples respectively. Foaming capacity also showed a decrease in thermally treated bengal gram and black gram by 28 and 53% respectively over controls. Two deep fat fried Indian products namely, 'Seviya' and 'Chakli' were prepared using two of the legumes. Proximate compositional analysis revealed that products prepared with thermally treated flours absorbed less fat. The sensory scores for appearance, texture, flavour and overall quality obtained by Seviya were 6.04, 6.20, 5.98 and 6.40 for products prepared with untreated flour and 5.74, 5.78, 5.70 and 5.68 for product prepared with treated flour respectively. Chakli prepared with thermally treated flour obtained significantly lower scores of 6.08, 5.2, 5.42, and 5.88 as against 6.78, 6.68, 6.68 and 6.88 obtained by products prepared with untreated flour for similar attributes. PMID:9205596
Experimental methods of determining thermal properties of granite
Technology Transfer Automated Retrieval System (TEKTRAN)
Determination of thermal properties of granite using the block method is discussed and compared with other methods. Problems that limit the accuracy of contact method in determining thermal properties of porous media are evaluated. Thermal properties of granite is determined in the laboratory with a...
Post-test thermal calculations and data analyses for the Spent Fuel Test, Climax
Montan, D.N.; Patrick, W.C.
1986-06-01
After the Spent Fuel Test - Climax (SFT-C) was completed, additional calculations were performed using the best available (directly measured or inferred from measurements made during the test) input parameters, thermal properties, and power levels. This report documents those calculations and compares the results with measurements made during the three-year heating phase and six-month posttest cooling phase of the SFT-C. Three basic types of heat-transfer calculations include a combined two-dimensional/three-dimensional, infinite-length, finite-difference model; a fully three-dimensional, finite-length, finite-difference model; and a fully three-dimensional, finite-length, analytical solution. The finite-length model much more accurately reflects heat flow near the ends of the array and produces cooler temperatures everywhere than does its infinite-length counterpart. 14 refs., 144 figs., 4 tabs.
Computation of Thermally Perfect Properties of Oblique Shock Waves
NASA Technical Reports Server (NTRS)
Tatum, Kenneth E.
1996-01-01
A set of compressible flow relations describing flow properties across oblique shock waves, derived for a thermally perfect, calorically imperfect gas, is applied within the existing thermally perfect gas (TPG) computer code. The relations are based upon a value of cp expressed as a polynomial function of temperature. The updated code produces tables of compressible flow properties of oblique shock waves, as well as the original properties of normal shock waves and basic isentropic flow, in a format similar to the tables for normal shock waves found in NACA Rep. 1135. The code results are validated in both the calorically perfect and the calorically imperfect, thermally perfect temperature regimes through comparisons with the theoretical methods of NACA Rep. 1135, and with a state-of-the-art computational fluid dynamics code. The advantages of the TPG code for oblique shock wave calculations, as well as for the properties of isentropic flow and normal shock waves, are its ease of use, and its applicability to any type of gas (monatomic, diatomic, triatomic, polyatomic, or any specified mixture thereof).
Computation of Thermally Perfect Oblique Shock Wave Properties
NASA Technical Reports Server (NTRS)
Tatum, Kenneth E.
1997-01-01
A set of compressible flow relations describing flow properties across oblique shock waves, derived for a thermally perfect, calorically imperfect gas, is applied within the existing thermally perfect gas (TPG) computer code. The relations are based upon the specific heat expressed as a polynomial function of temperature. The updated code produces tables of compressible flow properties of oblique shock waves, as well as the original properties of normal shock waves and basic isentropic flow, in a format similar to the tables for normal shock waves found in NACA Rep. 1135. The code results are validated in both the calorically perfect and the calorically imperfect, thermally perfect temperature regimes through comparisons with the theoretical methods of NACA Rep. 1135. The advantages of the TPG code for oblique shock wave calculations, as well as for the properties of isentropic flow and normal shock waves, are its ease of use and its applicability to any type of gas (monatomic, diatomic, triatomic, polyatomic, or any specified mixture thereof).
The thermal properties of beeswaxes: unexpected findings.
Buchwald, Robert; Breed, Michael D; Greenberg, Alan R
2008-01-01
Standard melting point analyses only partially describe the thermal properties of eusocial beeswaxes. Differential scanning calorimetry (DSC) revealed that thermal phase changes in wax are initiated at substantially lower temperatures than visually observed melting points. Instead of a sharp, single endothermic peak at the published melting point of 64 degrees C, DSC analysis of Apis mellifera Linnaeus wax yielded a broad melting curve that showed the initiation of melting at approximately 40 degrees C. Although Apis beeswax retained a solid appearance at these temperatures, heat absorption and initiation of melting could affect the structural characteristics of the wax. Additionally, a more complete characterization of the thermal properties indicated that the onset of melting, melting range and heat of fusion of beeswaxes varied significantly among tribes of social bees (Bombini, Meliponini, Apini). Compared with other waxes examined, the relatively malleable wax of bumblebees (Bombini) had the lowest onset of melting and lowest heat of fusion but an intermediate melting temperature range. Stingless bee (Meliponini) wax was intermediate between bumblebee and honeybee wax (Apini) in heat of fusion, but had the highest onset of melting and the narrowest melting temperature range. The broad melting temperature range and high heat of fusion in the Apini may be associated with the use of wax comb as a free-hanging structural material, while the Bombini and Meliponini support their wax structures with exogenous materials. PMID:18083740
Biodegradable compounds: Rheological, mechanical and thermal properties
NASA Astrophysics Data System (ADS)
Nobile, Maria Rossella; Lucia, G.; Santella, M.; Malinconico, M.; Cerruti, P.; Pantani, R.
2015-12-01
Recently great attention from industry has been focused on biodegradable polyesters derived from renewable resources. In particular, PLA has attracted great interest due to its high strength and high modulus and a good biocompatibility, however its brittleness and low heat distortion temperature (HDT) restrict its wide application. On the other hand, Poly(butylene succinate) (PBS) is a biodegradable polymer with a low tensile modulus but characterized by a high flexibility, excellent impact strength, good thermal and chemical resistance. In this work the two aliphatic biodegradable polyesters PBS and PLA were selected with the aim to obtain a biodegradable material for the industry of plastic cups and plates. PBS was also blended with a thermoplastic starch. Talc was also added to the compounds because of its low cost and its effectiveness in increasing the modulus and the HDT of polymers. The compounds were obtained by melt compounding in a single screw extruder and the rheological, mechanical and thermal properties were investigated. The properties of the two compounds were compared and it was found that the values of the tensile modulus and elongation at break measured for the PBS/PLA/Talc compound make it interesting for the production of disposable plates and cups. In terms of thermal resistance the compounds have HDTs high enough to contain hot food or beverages. The PLA/PBS/Talc compound can be, then, considered as biodegradable substitute for polystyrene for the production of disposable plates and cups for hot food and beverages.
Comprehensive characterization of thermophysical properties in solids using thermal impedance
NASA Astrophysics Data System (ADS)
Martínez-Flores, J. J.; Licea-Jiménez, L.; Pérez García, S. A.; Rodríguez-Viejo, J.; Alvarez-Quintana, J.
2012-11-01
Thermal impedance Zth(iω) is a way of defining the thermophysical characteristics and behavior of thermal systems. Existing photoacoustic and photothermal approaches based on thermal impedance formalism merely allows a partial thermal characterization of the materials (generally, either thermal diffusivity or thermal effusivity). In this work, a new approach based on the thermal impedance concept in terms of its characteristic thermal time constant is developed from thermal quadrupoles formalism. The approach outlined in this contribution presents a set of analytical equations in which through a single measurement of thermal impedance is sufficient to obtain a comprehensive characterization of the thermophysical properties of solid materials in a simple way.
NASA Astrophysics Data System (ADS)
Romao, Carl P.; Miller, Kimberly J.; Johnson, Michel B.; Zwanziger, J. W.; Marinkovic, Bojan A.; White, Mary Anne
2014-07-01
Y2Mo3O12, a material that exhibits negative thermal expansion (NTE) from 10 to 1173 K, offers an excellent opportunity to examine relationships between NTE and other physical properties over a wide temperature range. We report experimental heat capacity, thermal conductivity, and elastic properties of Y2Mo3O12, as well as results of an ab initio study of the lattice dynamics, and show how the anomalously high heat capacity and low thermal conductivity are correlated with NTE. We also report the ab initio elastic tensor and experimental velocity of sound of Y2Mo3O12 and use it to calculate the thermal stresses in a simulated polycrystal using finite-element analysis, showing that elastic anisotropy and thermal expansion anisotropy couple to influence the properties of the bulk solid.
Yu, Haitong; Liu, Dong; Duan, Yuanyuan; Wang, Xiaodong
2014-04-01
Opacified aerogels are particulate thermal insulating materials in which micrometric opacifier mineral grains are surrounded by silica aerogel nanoparticles. A geometric model was developed to characterize the spectral properties of such microsize grains surrounded by much smaller particles. The model represents the material's microstructure with the spherical opacifier's spectral properties calculated using the multi-sphere T-matrix (MSTM) algorithm. The results are validated by comparing the measured reflectance of an opacified aerogel slab against the value predicted using the discrete ordinate method (DOM) based on calculated optical properties. The results suggest that the large particles embedded in the nanoparticle matrices show different scattering and absorption properties from the single scattering condition and that the MSTM and DOM algorithms are both useful for calculating the spectral and radiative properties of this particulate system. PMID:24718167
Optical and thermal properties of doped semiconductor
NASA Astrophysics Data System (ADS)
Abroug, S.; Saadallah, F.; Yacoubi, N.
2008-01-01
The knowledge of doping effects on optical and thermal properties of semiconductors is crucial for the development of optoelectronic compounds. The purpose of this work is to investigate theses effects by mirage effect technique and spectroscopic ellipsometry SE. The absorption spectra measured for differently doped Si and GaAs bulk samples, show that absorption in the near IR increases with dopant density and also the band gap shifts toward low energies. This behavior is due to free carrier absorption which could be obtained by subtracting phonon assisted absorption from the measured spectrum. This carrier absorption is related to the dopant density throw a semi-empirical model.
40 CFR 80.66 - Calculation of reformulated gasoline properties.
Code of Federal Regulations, 2012 CFR
2012-07-01
... 40 Protection of Environment 17 2012-07-01 2012-07-01 false Calculation of reformulated gasoline properties. 80.66 Section 80.66 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) AIR PROGRAMS (CONTINUED) REGULATION OF FUELS AND FUEL ADDITIVES Reformulated Gasoline § 80.66 Calculation...
40 CFR 80.66 - Calculation of reformulated gasoline properties.
Code of Federal Regulations, 2013 CFR
2013-07-01
... 40 Protection of Environment 17 2013-07-01 2013-07-01 false Calculation of reformulated gasoline properties. 80.66 Section 80.66 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) AIR PROGRAMS (CONTINUED) REGULATION OF FUELS AND FUEL ADDITIVES Reformulated Gasoline § 80.66 Calculation...
NASA Astrophysics Data System (ADS)
Fischer, A.; Scheidt, E.-W.; Scherer, W.; Benson, D. E.; Wu, Y.; Eklöf, D.; Häussermann, U.
2015-06-01
The intermetallic compound ZnSb is an interesting thermoelectric material largely due to its low lattice thermal conductivity. The origin of the low thermal conductivity has so far been speculative. Using multitemperature single crystal x-ray diffraction (9-400 K) and powder x-ray diffraction (300-725 K) measurements, we characterized the volume expansion and the evolution of structural properties with temperature and identified an increasingly anharmonic behavior of the Zn atoms. From a combination of Raman spectroscopy and first principles calculations of phonons, we consolidate the presence of low-energy optic modes with wave numbers below 60 cm-1 . Heat capacity measurements between 2 and 400 K can be well described by a Debye-Einstein model containing one Debye and two Einstein contributions with temperatures ΘD=195 K , ΘE 1=78 K , and ΘE 2=277 K as well as a significant contribution due to anharmonicity above 150 K. The presence of a multitude of weakly dispersed low-energy optical modes (which couple with the acoustic, heat carrying phonons) combined with anharmonic thermal behavior provides an effective mechanism for low lattice thermal conductivity. The peculiar vibrational properties of ZnSb are attributed to its chemical bonding properties, which are characterized by multicenter bonded structural entities. We argue that the proposed mechanism to explain the low lattice thermal conductivity of ZnSb might also control the thermoelectric properties of other electron poor semiconductors, such as Zn4Sb3 , CdSb, Cd4Sb3 , Cd13 -xInyZn10 , and Zn5Sb4In2 -δ .
Thermal calculations pertaining to a proposed Yucca Mountain nuclear waste repository
Johnson, G.L.; Montan, D.N.
1990-02-01
In support to the Yucca Mountain Project waste package and repository design efforts, LLNL conducted heat-transfer modeling of the volcanic tuff in the repository. The analyses quantify: the thermal response of a finite size, uniformly loaded repository where each panel of emplacement drifts contains the same type of heat source the response given a realistic waste stream inventory to show the effect of inter-panel variations; and the intra-panel response for various realistic distributions of sources within the panel. The calculations, using the PLUS family of computer codes, are based on a linear superposition, in time and in space, of the analytic solution of individual, constant output point sources located in an infinite, isotropic, and homogeneous medium with constant thermal properties. 8 refs., 22 figs., 3 tabs.
Ab initio calculations of phonon properties and spectra in condensed matter
NASA Astrophysics Data System (ADS)
Story, Shauna M.
Phonons, the quantization of atomic vibrations, are important in studying many solid state properties, ranging from Raman, infrared, and neutron scattering to thermal expansion, specific heat, and heat conductivity to electrical resistivity and superconductivity. Generally, modeling the interatomic forces and vibrational modes of a given system require costly computer simulations, though once calculated, they provide the means to a wide variety of phonon properties. Our goal is to enable easy access to these phonon properties and to do this, we have developed a framework for easily automating the workflows involved in interfacing a phonon mode calculation with the analysis tools for determining such physical properties. This was originally implemented with the AI2PS (ab initio to phonon spectra) tool, meant solely for the calculation of vibrational properties. It has since greatly expanded in scope and capabilities to a general scientific workflow tool called Corvus, which was started with the eventual goal of collecting all our various scientific workflow efforts---phonon properties, optical properties, and so on---into a single hub. We present here both the evolution of AI2PS into the Corvus project and the phonon properties simulated, including Debye--Waller factors, phonon contributions the electron self--energy and spectral function, vibrational free energy, thermal expansion, and heat capacity.
Elastic and thermodynamic properties of Fe3Ga from first-principles calculations
NASA Astrophysics Data System (ADS)
Lin, Ya-Ning; Li, Lin-Ling; Yan, Xiang-Hong; Zhang, Ya-Ping; Zhang, Dong-yun; Zhang, Peng
2016-03-01
First-principles calculations within the framework of density functional theory (DFT) are performed to investigate the elastic and thermodynamic properties of DO3-type Fe3Ga alloy. The obtained lattice constants and the bulk modulus are in good agreement with available experimental data. In terms of the calculated formation energy and Poisson's ratio, the Fe3Ga alloy is mechanically stable and exhibit a negative Poisson's ratio of -0.81 along the <110> direction. The thermodynamic properties such as the Gibbs free energy, thermal expansion, and the specific heat are obtained by the first-principles phonon calculations with the quasiharmonic approximation method. The predicted coefficient of linear thermal expansion and specific heat may provide a helpful reference for experimental work.
Thermal protection materials: Thermophysical property data
NASA Technical Reports Server (NTRS)
Williams, S. D.; Curry, Donald M.
1992-01-01
This publication presents a thermophysical property survey on materials that could potentially be used for future spacecraft thermal protection systems (TPS). This includes data that was reported in the 1960's as well as more current information reported through the 1980's. An attempt was made to cite the manufacturers as well as the data source in the bibliography. This volume represents an attempt to provide in a single source a complete set of thermophysical data on a large variety of materials used in spacecraft TPS analysis. The property data is divided into two categories: ablative and reusable. The ablative materials have been compiled into twelve categories that are descriptive of the material composition. An attempt was made to define the Arrhenius equation for each material although this data may not be available for some materials. In a similar manner, char data may not be available for some of the ablative materials. The reusable materials have been divided into three basic categories: thermal protection materials (such as insulators), adhesives, and structural materials.
Measurement of Thermal Radiation Properties of Solids
NASA Technical Reports Server (NTRS)
Richmond, J. C. (Editor)
1963-01-01
The overall objectives of the Symposium were to afford (1) an opportunity for workers in the field to describe the equipment and procedures currently in use for measuring thermal radiation properties of solids, (2) an opportunity for constructive criticism of the material presented, and (3) an open forum for discussion of mutual problems. It was also the hope of the sponsors that the published proceedings of the Symposium would serve as a valuable reference on measurement techniques for evaluating thermal radiation properties of solids, partic.ularly for those with limited experience in the field. Because of the strong dependence of emitted flux upon temperature, the program committee thought it advisable to devote the first session to a discussion of the problems of temperature measurement. All of the papers in Session I were presented at the request of and upon topics suggested by the Committee. Because of time and space limitations, it, was impossible to consider all temperature measurement problems that might arise--the objective was rather to call to the attention of the reader some of the problems that might be encountered, and to provide references that might provide solutions.
Isotope Production Facility Conceptual Thermal-Hydraulic Design Review and Scoping Calculations
Pasamehmetoglu, K.O.; Shelton, J.D.
1998-08-01
The thermal-hydraulic design of the target for the Isotope Production Facility (IPF) is reviewed. In support of the technical review, scoping calculations are performed. The results of the review and scoping calculations are presented in this report.
Calculating nonlocal optical properties of structures with arbitrary shape.
McMahon, J. M.; Gray, S. K.; Schatz, G. C.; Northwestern Univ.
2010-07-16
In a recent Letter [J. M. McMahon, S. K. Gray, and G. C. Schatz, Phys. Rev. Lett. 103, 097403 (2009)], we outlined a computational method to calculate the optical properties of structures with a spatially nonlocal dielectric function. In this paper, we detail the full method and verify it against analytical results for cylindrical nanowires. Then, as examples of our method, we calculate the optical properties of Au nanostructures in one, two, and three dimensions. We first calculate the transmission, reflection, and absorption spectra of thin films. Because of their simplicity, these systems demonstrate clearly the longitudinal (or volume) plasmons characteristic of nonlocal effects, which result in anomalous absorption and plasmon blueshifting. We then study the optical properties of spherical nanoparticles, which also exhibit such nonlocal effects. Finally, we compare the maximum and average electric field enhancements around nanowires of various shapes to local theory predictions. We demonstrate that when nonlocal effects are included, significant decreases in such properties can occur.
Alon, Leeor; Sodickson, Daniel K; Deniz, Cem M
2016-10-01
Deposition of radiofrequency (RF) energy can be quantified via electric field or temperature change measurements. Magnetic resonance imaging has been used as a tool to measure three dimensional small temperature changes associated with RF radiation exposure. When duration of RF exposure is long, conversion from temperature change to specific absorption rate (SAR) is nontrivial due to prominent heat-diffusion and conduction effects. In this work, we demonstrated a method for calculation of SAR via an inversion of the heat equation including heat-diffusion and conduction effects. This method utilizes high-resolution three dimensional magnetic resonance temperature images and measured thermal properties of the phantom to achieve accurate calculation of SAR. Accuracy of the proposed method was analyzed with respect to operating frequency of a dipole antenna and parameters used in heat equation inversion. Bioelectromagnetics. 37:493-503, 2016. © 2016 Wiley Periodicals, Inc. PMID:27490064
An efficient numerical technique for calculating thermal spreading resistance
NASA Technical Reports Server (NTRS)
Gale, E. H., Jr.
1973-01-01
The results of a thermal spreading resistance data generation technique study are reported. The method developed is discussed in detail, illustrative examples given, and the resulting computer program is included.
Determination of Viral Capsid Elastic Properties from Equilibrium Thermal Fluctuations
NASA Astrophysics Data System (ADS)
May, Eric R.; Brooks, Charles L., III
2011-05-01
We apply two-dimensional elasticity theory to viral capsids to develop a framework for calculating elastic properties of viruses from equilibrium thermal fluctuations of the capsid surface in molecular dynamics and elastic network model trajectories. We show that the magnitudes of the long wavelength modes of motion available in a simulation with all atomic degrees of freedom are recapitulated by an elastic network model. For the mode spectra to match, the elastic network model must be scaled appropriately by a factor which can be determined from an icosahedrally constrained all-atom simulation. With this method we calculate the two-dimensional Young’s modulus Y, bending modulus κ, and Föppl-von Kármán number γ, for the T=1 mutant of the Sesbania mosaic virus. The values determined are in the range of previous theoretical estimates.
High-field thermal transport properties of REBCO coated conductors
NASA Astrophysics Data System (ADS)
Bonura, Marco; Senatore, Carmine
2015-02-01
The use of REBCO coated conductors (CCs) is envisaged for many applications, extending from power cables to high-field magnets. Whatever the case, thermal properties of REBCO tapes play a key role for the stability of superconducting devices. In this work, we present the first study on the longitudinal thermal conductivity (κ) of REBCO CCs in magnetic fields up to 19 T applied both parallel and perpendicularly to the thermal-current direction. Copper-stabilized tapes from six industrial manufacturers have been investigated. We show that zero-field κ of CCs can be calculated with an accuracy of +/- 15% from the residual resistivity ratio of the stabilizer and the Cu/non-Cu ratio. Measurements performed at high fields have allowed us to evaluate the consistency of the procedures generally used for estimating in-field κ in the framework of the Wiedemann-Franz law from an electrical characterization of the materials. In-field data are intended to provide primary ingredients for the thermal stability analysis of high-temperature superconductor-based magnets.
Thermal properties of lithium-ion battery and components
Maleki, H.; Hallaj, S.A.; Selman, J.R.; Dinwiddie, R.B.; Wang, H.
1999-03-01
Experimental thermal property data of the Sony US-18650 lithium-ion battery and components are presented, as well as thermal property measuring techniques. The properties in question are specific heat capacity (C{sub p}), thermal diffusivity ({alpha}), and thermal conductivity ({kappa}), in the presence and absence of electrolyte [1 M LiPF{sub 6} in ethylene carbonate-dimethyl carbonate (EC:DMC, 1:1 wt %)]. The heat capacity of the battery, C{sub p}, is 0.96 {+-} 0.02 J/g K at an open-circuit voltage (OCV) of 2.75 V, and 1.04 {+-} 0.02 J/g K at 3.75 V. The thermal conductivity, {kappa}, was calculated from {kappa} {identical_to} {alpha}{rho}C{sub p} where {alpha} was measured by a xenon-flash technique. In the absence of electrolyte, {kappa} increases with OCV, for both the negative electrode (NE) and the positive electrode (PE). For the NE, the increase is 26% as the OCV increases from 2.75 to 3.75 V, whereas for the PE the increase is only 5 to 6%. The dependence of both C{sub p} and {kappa} on OCV is explained qualitatively by considering the effect of lithiation and delithiation on the electron carrier density, which leads to n-type semiconduction in the graphitic NE material, but a change from semiconducting to metallic character in Li{sub x}CoO{sub 2} PE material. The overall effect is an increase of C{sub p} and {kappa} with OCV. For {kappa} this dependence is eliminated by electrolyte addition, which, however, greatly increases the effective {kappa} of the layered battery components by lowering the thermal contact resistance. For both NE and PE, the in-plane {kappa} value (measured along layers) is nearly one order of magnitude higher than the cross-plane {kappa}. This is ascribed mostly to the high thermal conductivity of the current collectors and to a lesser extent to the orientation of particles in the layers of electrodes.
Influence of thermal treatment on thermal properties of adamantane derivatives
NASA Astrophysics Data System (ADS)
Szewczyk, D.; JeŻowski, A.; Krivchikov, A. I.; Tamarit, J. Ll.
2015-06-01
Heat transport mechanisms present in 2-adamantanone and 1-cyanoadamantane crystals were investigated in a broad temperature range. To characterize scattering processes, thermal conductivity and heat capacity measurements were carried out. A particular care was paid to the cooling rate of specimen which influenced the thermal history of the samples. The experimental results led to a conclusion that under slow cooling the thermal conductivity reaches the highest values and resembles the behavior of ordered molecular crystals. As for fast cooling, the "quenching" resulted in changes in both the structure and the temperature dependence of the thermal conductivity, the latter resembling that of amorphous solids. In heat capacity measurements the thermal history made on samples did not reflect the preliminary findings known from thermal conductivity results, which could imply that the observed mechanisms are more complex.
Ab initio calculation of the thermal conductivity of indium antimonide
NASA Astrophysics Data System (ADS)
Miranda, Alonso L.; Xu, Bin; Hellman, Olle; Romero, Aldo H.; Verstraete, Matthieu J.
2014-12-01
A theoretical study based on the density functional theory and the temperature-dependent effective potential method is performed to analyze the changes in the phonon band structure as a function of temperature for indium antimonide. In particular, we show changes in the thermal expansion coefficient and the thermal resistivity that agree rather well with experimental measurements. From the theoretical side, we show a weak dependence with respect to the chosen thermostat used to obtain the inter-atomic force constants, which strengthens our conclusions.
Thermal properties measurements in biodiesel oils using photothermal techniques
NASA Astrophysics Data System (ADS)
Castro, M. P. P.; Andrade, A. A.; Franco, R. W. A.; Miranda, P. C. M. L.; Sthel, M.; Vargas, H.; Constantino, R.; Baesso, M. L.
2005-08-01
In this Letter, thermal lens and open cell photoacoustic techniques are used to measure the thermal properties of biodiesel oils. The absolute values of the thermal effusivity, thermal diffusivity, thermal conductivity and the temperature coefficient of the refractive index were determined for samples obtained from soy, castor bean, sunflower and turnip. The results suggest that the employed techniques may be useful as complementary methods for biodiesel certification.
Substructure Versus Property-Level Dispersed Modes Calculation
NASA Technical Reports Server (NTRS)
Stewart, Eric C.; Peck, Jeff A.; Bush, T. Jason; Fulcher, Clay W.
2016-01-01
This paper calculates the effect of perturbed finite element mass and stiffness values on the eigenvectors and eigenvalues of the finite element model. The structure is perturbed in two ways: at the "subelement" level and at the material property level. In the subelement eigenvalue uncertainty analysis the mass and stiffness of each subelement is perturbed by a factor before being assembled into the global matrices. In the property-level eigenvalue uncertainty analysis all material density and stiffness parameters of the structure are perturbed modified prior to the eigenvalue analysis. The eigenvalue and eigenvector dispersions of each analysis (subelement and property-level) are also calculated using an analytical sensitivity approximation. Two structural models are used to compare these methods: a cantilevered beam model, and a model of the Space Launch System. For each structural model it is shown how well the analytical sensitivity modes approximate the exact modes when the uncertainties are applied at the subelement level and at the property level.
Calculation of Thermal Conductivity Coefficients for Magnetized Neutron Star
NASA Astrophysics Data System (ADS)
Glushikhina, M. V.; Bisnovatyi-Kogan, G. S.
2015-01-01
The coefficients that determine the electron heat transfer and diffusion in the crust of neutron stars are calculated on the basis of a solution of the Boltzmann equation with allowance for degeneracy.
Ballistic phonon thermal conductance in graphene nano-ribbon: First-principles calculations
Nakamura, Jun; Tomita, Hiroki
2013-12-04
Ballistic phonon thermal conductances for graphene nanoribbons are investigated using first-principles calculations with the density functional perturbation theory and the Landauer theory. The phonon thermal conductance per unit width for GNR is larger than that for graphene and increases with decreasing ribbon width. The normalized thermal conductances with regard to a thermal quantum for GNRs are higher than those for the single-walled carbon nanotube that have circumferential lengths corresponding to the width of GNR.
Composition, structure and properties of sediment thermal springs of Kamchatka
NASA Astrophysics Data System (ADS)
Shanina, Violetta; Smolyakov, Pavel; Parfenov, Oleg
2016-04-01
associated with the rise of mixed solutions, formed at the boundary of secondary boil through faults to the surface thermal boiler (Bortnikova et al., 2009). Calculated flow index and plasticity, shows the classification in accordance with GOST 25100-2011. From these figures it is clear that all the sediments are sandy loam and are in a fluid state. A clear relationship between temperature, pH and particle size distribution of sediment thermal springs can not be traced, great importance is the geological evolution of the volcanic activity, hydrogeological conditions and the time factor. Therefore, samples with a currently active Mutnovsky volcano - sandy loam, sediments of the thermal springs Koshelevo fields are often to loams. The bottom sediments of thermal springs from the territory of the Lower Koshelevo thermal field in a natural occurrence in a state of higher yield strength, so they are an unstable surface, which may cause landslides. The bottom sediments of thermal springs are low explored subject of engineering geology, it is important to examine their properties to simulate the conditions of formation and the development of dangerous processes.
Calculation of the transport and relaxation properties of dilute water vapor.
Hellmann, Robert; Bich, Eckard; Vogel, Eckhard; Dickinson, Alan S; Vesovic, Velisa
2009-07-01
Transport properties of dilute water vapor have been calculated in the rigid-rotor approximation using four different potential energy hypersurfaces and the classical-trajectory method. Results are reported for shear viscosity, self-diffusion, thermal conductivity, and volume viscosity in the dilute-gas limit for the temperature range of 250-2500 K. Of these four surfaces the CC-pol surface of Bukowski et al. [J. Chem. Phys. 128, 094314 (2008)] is in best accord with the available measurements. Very good agreement is found with the most accurate results for viscosity in the whole temperature range of the experiments. For thermal conductivity the deviations of the calculated values from the experimental data increase systematically with increasing temperature to around 5% at 1100 K. For both self-diffusion and volume viscosity, the much more limited number of available measurements are generally consistent with the calculated values, apart from the lower temperature isotopically labeled diffusion measurements. PMID:19586101
The spacing calculator software—A Visual Basic program to calculate spatial properties of lineaments
NASA Astrophysics Data System (ADS)
Ekneligoda, Thushan C.; Henkel, Herbert
2006-05-01
A software tool is presented which calculates the spatial properties azimuth, length, spacing, and frequency of lineaments that are defined by their starting and ending co-ordinates in a two-dimensional (2-D) planar co-ordinate system. A simple graphical interface with five display windows creates a user-friendly interactive environment. All lineaments are considered in the calculations, and no secondary sampling grid is needed for the elaboration of the spatial properties. Several rule-based decisions are made to determine the nearest lineament in the spacing calculation. As a default procedure, the programme defines a window that depends on the mode value of the length distribution of the lineaments in a study area. This makes the results more consistent, compared to the manual method of spacing calculation. Histograms are provided to illustrate and elaborate the distribution of the azimuth, length and spacing. The core of the tool is the spacing calculation between neighbouring parallel lineaments, which gives direct information about the variation of block sizes in a given category of structures. The 2-D lineament frequency is calculated for the actual area that is occupied by the lineaments.
Microcomputer Calculation of Thermodynamic Properties from Molecular Parameters of Gases.
ERIC Educational Resources Information Center
Venugopalan, Mundiyath
1990-01-01
Described in this article is a problem-solving activity which integrates the application of microcomputers with the learning of physical chemistry. Students use the program with spectroscopic data to calculate the thermodynamic properties and compare them with the values from the thermochemical tables. (Author/KR)
Attia, Ali Kamal; Souaya, Eglal R.; Soliman, Ethar A.
2015-01-01
Purpose: Thermal analysis techniques have been used to study the thermal behavior of dapoxetine and vardenafil hydrochlorides and confirmed using semi-empirical molecular orbital calculations. Methods: Thermogravimetric analysis, derivative thermogravimetry, differential thermal analysis and differential scanning calorimetry were used to determine the thermal behavior and purity of the drugs under investigation. Thermodynamic parameters such as activation energy, enthalpy, entropy and Gibbs free energy were calculated. Results: Thermal behavior of DAP and VAR were confirmed using by semi-empirical molecular orbital calculations. The purity values were found to be 99.97% and 99.95% for dapoxetine and vardenafil hydrochlorides, respectively. The purity of dapoxetine and vardenafil hydrochlorides is similar to that found by reported methods according to DSC data. Conclusion: Thermal analysis justifies its application in quality control of pharmaceutical compounds due to its simplicity, sensitivity and low operational costs. PMID:26819925
Electronic and thermal properties of Biphenyl molecules
NASA Astrophysics Data System (ADS)
Medina, F. G.; Ojeda, J. H.; Duque, C. A.; Laroze, D.
2015-11-01
Transport properties of a single Biphenyl molecule coupled to two contacts are studied. We characterise this system by a tight-binding Hamiltonian. Based on the non-equilibrium Green's functions technique with a Landauer-Büttiker formalism the transmission probability, current and thermoelectrical power are obtained. We show that the Biphenyl molecule may have semiconductor behavior for certain values of the electrode-molecule-electrode junctions and different values of the angle between the two rings of the molecule. In addition, the density of states (DOS) is calculated to compare the bandwidths with the profile of the transmission probability. DOS allows us to explain the asymmetric shape with respect to the molecule's Fermi energy.
Calculation of material properties and ray tracing in transformation media.
Schurig, D; Pendry, J B; Smith, D R
2006-10-16
Complex and interesting electromagnetic behavior can be found in spaces with non-flat topology. When considering the properties of an electromagnetic medium under an arbitrary coordinate transformation an alternative interpretation presents itself. The transformed material property tensors may be interpreted as a different set of material properties in a flat, Cartesian space. We describe the calculation of these material properties for coordinate transformations that describe spaces with spherical or cylindrical holes in them. The resulting material properties can then implement invisibility cloaks in flat space. We also describe a method for performing geometric ray tracing in these materials which are both inhomogeneous and anisotropic in their electric permittivity and magnetic permeability. PMID:19529371
Thermal properties of PZT95/5(1.8Nb) and PSZT ceramics.
DiAntonio, Christopher Brian; Rae, David F.; Corelis, David J.; Yang, Pin; Burns, George Robert
2006-11-01
Thermal properties of niobium-modified PZT95/5(1.8Nb) and PSZT ceramics used for the ferroelectric power supply have been studied from -100 C to 375 C. Within this temperature range, these materials exhibit ferroelectric-ferroelectric and ferroelectric-paraelectric phase transformations. The thermal expansion coefficient, heat capacity, and thermal diffusivity of different phases were measured. Thermal conductivity and Grueneisen constant were calculated at several selected temperatures between -60 C and 100 C. Results show that thermal properties of these two solid solutions are very similar. Phase transformations in these ceramics possess first order transformation characteristics including thermal hysteresis, transformational strain, and enthalpy change. The thermal strain in the high temperature rhombohedral phase region is extremely anisotropic. The heat capacity for both materials approaches to 3R (or 5.938 cal/(g-mole*K)) near room temperature. The thermal diffusivity and the thermal conductivity are quite low in comparison to common oxide ceramics, and are comparable to amorphous silicate glass. Furthermore, the thermal conductivity of these materials between -60 C and 100 C becomes independent of temperature and is sensitive to the structural phase transformation. These phenomena suggest that the phonon mean free path governing the thermal conductivity in this temperature range is limited by the lattice dimensions, which is in good agreement with calculated values. Effects of small compositional changes and density/porosity variations in these ceramics on their thermal properties are also discussed. The implications of these transformation characteristics and unusual thermal properties are important in guiding processing and handling procedures for these materials.
NASA Astrophysics Data System (ADS)
Landerville, Aaron; Oleynik, Ivan
2015-06-01
Dispersion Corrected Density Functional Theory (DFT+vdW) calculations are performed to predict vibrational and thermal properties of the bulk energetic materials (EMs) β-octahydrocyclotetramethylene-tetranitramine (β-HMX) and triaminotrinitrobenzene (TATB). DFT+vdW calculations of optimized unit cells along the hydrostatic equation of state are followed by frozen-phonon calculations of their respective vibration spectra. These are then used under the quasi-harmonic approximation to obtain zero-point and thermal free energy contributions to the pressure, resulting in PVT equations of state for each material that is in excellent agreement with experiment. Further, heat capacities, thermal expansion coefficients, and Gruneissen parameters as functions of temperature are calculated and compared with experiment. The vibrational properties, including phonon densities of states and pressure dependencies of individual modes, are also analyzed and compared with experiment.
Thermodynamic properties of CexTh1-xO2 solid solution from first-principles calculations
Xiao, Haiyan Y.; Zhang, Yanwen; Weber, William J.
2012-11-02
A systematic study based on first-principles calculations along with a quasi-harmonic approximation has been conducted to calculate the thermodynamic properties of the CexTh1xO2 solid solution. The predicted density, thermal expansion coefficients, heat capacity and thermal conductivity for the CexTh1xO2 solid solution all agree well with the available experimental data. The thermal expansion coefficient for ThO2 increases with CeO2 substitution, and complete substitution shows the highest expansion coefficient. On the other hand, the mixed CexTh1xO2 (0 < x < 1) solid solution generally exhibits lower heat capacity and thermal conductivity than the ThO2 and CeO2 end members. Our calculations indicate a strong effect of Ce concentration on the thermodynamic properties of the CexTh1xO2 solid solution.
239Pu Resonance Evaluation for Thermal Benchmark System Calculations
NASA Astrophysics Data System (ADS)
Leal, L. C.; Noguere, G.; de Saint Jean, C.; Kahler, A. C.
2014-04-01
Analyses of thermal plutonium solution critical benchmark systems have indicated a deficiency in the 239Pu resonance evaluation. To investigate possible solutions to this issue, the Organisation for Economic Co-operation and Development (OECD) Nuclear Energy Agency (NEA) Working Party for Evaluation Cooperation (WPEC) established Subgroup 34 to focus on the reevaluation of the 239Pu resolved resonance parameters. In addition, the impacts of the prompt neutron multiplicity (νbar) and the prompt neutron fission spectrum (PFNS) have been investigated. The objective of this paper is to present the results of the 239Pu resolved resonance evaluation effort.
Optimal experimental designs for the estimation of thermal properties of composite materials
NASA Technical Reports Server (NTRS)
Scott, Elaine P.; Moncman, Deborah A.
1994-01-01
Reliable estimation of thermal properties is extremely important in the utilization of new advanced materials, such as composite materials. The accuracy of these estimates can be increased if the experiments are designed carefully. The objectives of this study are to design optimal experiments to be used in the prediction of these thermal properties and to then utilize these designs in the development of an estimation procedure to determine the effective thermal properties (thermal conductivity and volumetric heat capacity). The experiments were optimized by choosing experimental parameters that maximize the temperature derivatives with respect to all of the unknown thermal properties. This procedure has the effect of minimizing the confidence intervals of the resulting thermal property estimates. Both one-dimensional and two-dimensional experimental designs were optimized. A heat flux boundary condition is required in both analyses for the simultaneous estimation of the thermal properties. For the one-dimensional experiment, the parameters optimized were the heating time of the applied heat flux, the temperature sensor location, and the experimental time. In addition to these parameters, the optimal location of the heat flux was also determined for the two-dimensional experiments. Utilizing the optimal one-dimensional experiment, the effective thermal conductivity perpendicular to the fibers and the effective volumetric heat capacity were then estimated for an IM7-Bismaleimide composite material. The estimation procedure used is based on the minimization of a least squares function which incorporates both calculated and measured temperatures and allows for the parameters to be estimated simultaneously.
The effect of material properties on the thermal efficiency of the Minto solar wheel
NASA Astrophysics Data System (ADS)
Lin, S.; Bhardwaj, R.
1980-04-01
The characteristic of the thermal performance of the Minto solar wheel is that its thermal efficiency is strongly dependent on the material properties of the working fluid. For a specified working fluid, the thermal efficiency of the ideal cycle of the Minto solar wheel is dependent only on the mean diameter of the wheel. To study the effect of the material properties of the working fluid on the ideal thermal efficiency, 14 working fluids are selected, and their thermal efficiencies as functions of the mean diameter of the wheel are calculated and compared with each other. Among these fluids, R-12, R-115, R-500, R-22 and R-13B1 achieve better thermal performance than the others.
THERMAL AND RHEOLOGICAL PROPERTIES OF LUPINUS ALBUS FLOUR MEAL
Technology Transfer Automated Retrieval System (TEKTRAN)
There is very little research done in the area of structure and function relationships of lupin meal or lupin native protein. The scope of this work is to study lupin's native proteins thermal and rheological properties in whole meal. The effect of pH and heat treatment on the thermal properties o...
THERMAL AND RHEOLOGICAL PROPERTIES OF LUPINUS ALBUS FLOUR MEAL
Technology Transfer Automated Retrieval System (TEKTRAN)
Research on the structure and function relationships of lupin meal or lupin native protein is limited. The scope of this work is to study lupin's native proteins' thermal and rheological properties in whole meal. The effect of pH and heat treatment on the thermal properties of lupin meal was studi...
Carbon fiber reinforced composites: their structural and thermal properties
NASA Astrophysics Data System (ADS)
Cheng, Jingquan; Yang, Dehua
2010-07-01
More and more astronomical telescopes use carbon fiber reinforced composites (CFRP). CFRP has high stiffness, high strength, and low thermal expansion. However, they are not isotropic in performance. Their properties are direction dependent. This paper discusses, in detail, the structural and thermal properties of carbon fiber structure members, such as tubes, plates, and honeycomb sandwich structures. Comparisons are provided both from the structural point of view and from the thermal point of view.
Computer Programs for Calculating the Isentropic Flow Properties for Mixtures of R-134a and Air
NASA Technical Reports Server (NTRS)
Kvaternik, Raymond G.
2000-01-01
Three computer programs for calculating the isentropic flow properties of R-134a/air mixtures which were developed in support of the heavy gas conversion of the Langley Transonic Dynamics Tunnel (TDT) from dichlorodifluoromethane (R-12) to 1,1,1,2 tetrafluoroethane (R-134a) are described. The first program calculates the Mach number and the corresponding flow properties when the total temperature, total pressure, static pressure, and mole fraction of R-134a in the mixture are given. The second program calculates tables of isentropic flow properties for a specified set of free-stream Mach numbers given the total pressure, total temperature, and mole fraction of R-134a. Real-gas effects are accounted for in these programs by treating the gases comprising the mixture as both thermally and calorically imperfect. The third program is a specialized version of the first program in which the gases are thermally perfect. It was written to provide a simpler computational alternative to the first program in those cases where real-gas effects are not important. The theory and computational procedures underlying the programs are summarized, the equations used to compute the flow quantities of interest are given, and sample calculated results that encompass the operating conditions of the TDT are shown.
Adjustment of Sensor Locations During Thermal Property Parameter Estimation
NASA Technical Reports Server (NTRS)
Milos, Frank S.; Marschall, Jochen; Rasky, Daniel J. (Technical Monitor)
1996-01-01
The temperature dependent thermal properties of a material may be evaluated from transient temperature histories using nonlinear parameter estimation techniques. The usual approach is to minimize the sum of the squared errors between measured and calculated temperatures at specific locations in the body. Temperature measurements are usually made with thermocouples and it is customary to take thermocouple locations as known and fixed during parameter estimation computations. In fact, thermocouple locations are never known exactly. Location errors on the order of the thermocouple wire diameter are intrinsic to most common instrumentation procedures (e.g., inserting a thermocouple into a drilled hole) and additional errors can be expected for delicate materials, difficult installations, large thermocouple beads, etc.. Thermocouple location errors are especially significant when estimating thermal properties of low diffusively materials which can sustain large temperature gradients during testing. In the present work, a parameter estimation formulation is presented which allows for the direct inclusion of thermocouple positions into the primary parameter estimation procedure. It is straightforward to set bounds on thermocouple locations which exclude non-physical locations and are consistent with installation tolerances. Furthermore, bounds may be tightened to an extent consistent with any independent verification of thermocouple location, such as x-raying, and so the procedure is entirely consonant with experimental information. A mathematical outline of the procedure is given and its implementation is illustrated through numerical examples characteristic of light-weight, high-temperature ceramic insulation during transient heating. The efficacy and the errors associated with the procedure are discussed.
Guo, Yaguang; Zhang, Shunhong; Zhao, Tianshan; Wang, Qian
2016-05-19
Mechanical cleavage, chemical intercalation and chemical vapor deposition are the main methods that are currently used to synthesize nanosheets or monolayers. Here, we propose a new strategy, thermal exfoliation for the fabrication of silica monolayers. Using a variety of state-of-the-art theoretical calculations we show that a stoichiometric single-layer silica with a tetragonal lattice, T-silica, can be thermally exfoliated from the stishovite phase in a clean environment at room temperature. The resulting single-layer silica is dynamically, thermally, and mechanically stable with exceptional properties, including a large band gap of 7.2 eV, an unusual negative Poisson's ratio, a giant Stark effect, and a high breakdown voltage. Moreover, other analogous structures like single-layer GeO2 can also be obtained by thermal exfoliation of its bulk phase. Our findings are expected to motivate experimental efforts on developing new techniques for the synthesis of monolayer materials. PMID:26743577
Thermal Coatings Seminar Series Training Part 1: Properties of Thermal Coatings
NASA Technical Reports Server (NTRS)
Triolo, Jack
2015-01-01
This course will present an overview of a variety of thermal coatings-related topics, including: coating types and availability, thermal properties measurements, environmental testing (lab and in-flight), environmental impacts, contamination impacts, contamination liabilities, determination of BOLEOL values, and what does specularity mean to the thermal engineer.
NASA Astrophysics Data System (ADS)
Kong, Fanjie; Hu, Yanfei; Hou, Haijun; Liu, Yanhua; Wang, Baolin; Wang, Lili
2012-12-01
The structural, electronic, thermoelectric and thermodynamic properties of ternary half-Heusler compound YPdSb are investigated using the first principle calculations. It is found that YPdSb is an indirect semiconductor. The calculated band gap is 0.161 eV with spin-orbital coupling including and 0.235 eV without spin-orbital coupling including, respectively. The electronic transport properties are obtained via Boltzman transport theory. The predicted Seebeck coefficient is 240 μV/K and the thermoelectric performance can be optimized by n-type doping at room temperature. Moreover, the lattice dynamical results regarding the phonon dispersion curves, phonon density of states and thermodynamic properties are reported. Thermodynamics (heat capacity and Debye temperature) as well as mean phonon free path and the thermal conductivity in a temperature range of 0-300 K are determined.
Thermodynamic and mechanical properties of TiC from ab initio calculation
Dang, D. Y.; Fan, J. L.; Gong, H. R.
2014-07-21
The temperature-dependent thermodynamic and mechanical properties of TiC are systematically investigated by means of a combination of density-functional theory, quasi-harmonic approximation, and thermal electronic excitation. It is found that the quasi-harmonic Debye model should be pertinent to reflect thermodynamic properties of TiC, and the elastic properties of TiC decease almost linearly with the increase of temperature. Calculations also reveal that TiC possesses a pronounced directional pseudogap across the Fermi level, mainly due to the strong hybridization of Ti 3d and C 2p states. Moreover, the strong covalent bonding of TiC would be enhanced (reduced) with the decrease (increase) of temperature, while the change of volume (temperature) should have negligible effect on density of states at the Fermi level. The calculated results agree well with experimental observations in the literature.
NASA Astrophysics Data System (ADS)
Guo, Yaguang; Zhang, Shunhong; Zhao, Tianshan; Wang, Qian
2016-05-01
Mechanical cleavage, chemical intercalation and chemical vapor deposition are the main methods that are currently used to synthesize nanosheets or monolayers. Here, we propose a new strategy, thermal exfoliation for the fabrication of silica monolayers. Using a variety of state-of-the-art theoretical calculations we show that a stoichiometric single-layer silica with a tetragonal lattice, T-silica, can be thermally exfoliated from the stishovite phase in a clean environment at room temperature. The resulting single-layer silica is dynamically, thermally, and mechanically stable with exceptional properties, including a large band gap of 7.2 eV, an unusual negative Poisson's ratio, a giant Stark effect, and a high breakdown voltage. Moreover, other analogous structures like single-layer GeO2 can also be obtained by thermal exfoliation of its bulk phase. Our findings are expected to motivate experimental efforts on developing new techniques for the synthesis of monolayer materials.Mechanical cleavage, chemical intercalation and chemical vapor deposition are the main methods that are currently used to synthesize nanosheets or monolayers. Here, we propose a new strategy, thermal exfoliation for the fabrication of silica monolayers. Using a variety of state-of-the-art theoretical calculations we show that a stoichiometric single-layer silica with a tetragonal lattice, T-silica, can be thermally exfoliated from the stishovite phase in a clean environment at room temperature. The resulting single-layer silica is dynamically, thermally, and mechanically stable with exceptional properties, including a large band gap of 7.2 eV, an unusual negative Poisson's ratio, a giant Stark effect, and a high breakdown voltage. Moreover, other analogous structures like single-layer GeO2 can also be obtained by thermal exfoliation of its bulk phase. Our findings are expected to motivate experimental efforts on developing new techniques for the synthesis of monolayer materials. Electronic
Surface and Electrical Properties of Electro-Coagulated Thermal Waste
NASA Astrophysics Data System (ADS)
Yesilkaya, S. S.; Okutan, M.; Içelli, O.; Yalçın, Z.
2015-05-01
The Electro-Coagulated Thermal Waste (ECTW) sample of the impedance spectroscopy investigation for electrical modulus and conductivity are presented. Electrical properties via temperature and frequency dependent impedance spectroscopy were investigated. Real and imaginary parts of electrical modulus were measured at various frequencies and a related Cole-Cole plot was acquired as well. The surface resistivity of the ECTW was measured by the four-point probe measurement technique, yielding a relatively high surface resistivity. As a result of this study, an effective building shielding material, which is a cost effective alternative, is proposed. The activation energy values were calculated from the Arrhenius plots at different frequencies. The transition region in this plot may be attributed to activation of ionic conductivity at lower temperatures.
Structural, Mechanical, and Thermal Properties of β-Si3N4 under High Pressure
NASA Astrophysics Data System (ADS)
Hou, H. J.; Zhu, H. J.; Lao, C. W.; Li, S. P.; Guan, H.; Xie, L. H.
2016-08-01
Intensive calculations have been carried out to study the structural, mechanical, and thermal properties of β-Si3N4 with hexagonal P63/m structure. The calculated lattice constants a and c are in agreement with the available experimental data and similar theoretical calculations. Through a series of researches, the mechanical parameters (the elastic constants, bulk modulus, shear modulus, and Young's modulus) and Debye temperature, the wave velocities are systematically investigated. Additionally, the mechanical anisotropy has been characterized by calculating Young's modulus and described by the three-dimensional (3D) surface constructions and its projections. By using the born stability criteria and phonon frequency, it is concluded that the β-Si3N4 is stable mechanically and dynamically up to 35 GPa. Finally, the thermal properties have been calculated by employing the quasi-harmonic Debye model at different temperatures (0-800 K) and pressures (0-35 GPa).
Predicting the properties of the lead alloys from DFT calculations
NASA Astrophysics Data System (ADS)
Buimaga-Iarinca, L.; Calborean, A.
2015-12-01
We provide qualitative results for the physical properties of the lead alloys at atomic scale by using DFT calculations. Our approach is based on the two assumptions: (i) the geometric structure of lead atoms provides a matrix where the alloying elements can take their positions in the structure as substitutions and (ii) there is a small probability of a direct interaction between the alloying elements, thus the interactions of each alloying element may be approximated by the interactions to the lead matrix. DFT calculations are used to investigate the interaction between several types of impurities and the lead matrix for low concentrations of the alloying element. We report results such as the enthalpy of formation, charge transfer and mechanical stress induced by the impurities in the lead matrix; these results can be used as qualitative guide in tuning the physico-chemical properties of the lead alloys.
Predicting the properties of the lead alloys from DFT calculations
Buimaga-Iarinca, L. Calborean, A.
2015-12-23
We provide qualitative results for the physical properties of the lead alloys at atomic scale by using DFT calculations. Our approach is based on the two assumptions: (i) the geometric structure of lead atoms provides a matrix where the alloying elements can take their positions in the structure as substitutions and (ii) there is a small probability of a direct interaction between the alloying elements, thus the interactions of each alloying element may be approximated by the interactions to the lead matrix. DFT calculations are used to investigate the interaction between several types of impurities and the lead matrix for low concentrations of the alloying element. We report results such as the enthalpy of formation, charge transfer and mechanical stress induced by the impurities in the lead matrix; these results can be used as qualitative guide in tuning the physico-chemical properties of the lead alloys.
Mechanical properties of thermal protection system materials.
Hardy, Robert Douglas; Bronowski, David R.; Lee, Moo Yul; Hofer, John H.
2005-06-01
An experimental study was conducted to measure the mechanical properties of the Thermal Protection System (TPS) materials used for the Space Shuttle. Three types of TPS materials (LI-900, LI-2200, and FRCI-12) were tested in 'in-plane' and 'out-of-plane' orientations. Four types of quasi-static mechanical tests (uniaxial tension, uniaxial compression, uniaxial strain, and shear) were performed under low (10{sup -4} to 10{sup -3}/s) and intermediate (1 to 10/s) strain rate conditions. In addition, split Hopkinson pressure bar tests were conducted to obtain the strength of the materials under a relatively higher strain rate ({approx}10{sup 2} to 10{sup 3}/s) condition. In general, TPS materials have higher strength and higher Young's modulus when tested in 'in-plane' than in 'through-the-thickness' orientation under compressive (unconfined and confined) and tensile stress conditions. In both stress conditions, the strength of the material increases as the strain rate increases. The rate of increase in LI-900 is relatively small compared to those for the other two TPS materials tested in this study. But, the Young's modulus appears to be insensitive to the different strain rates applied. The FRCI-12 material, designed to replace the heavier LI-2200, showed higher strengths under tensile and shear stress conditions. But, under a compressive stress condition, LI-2200 showed higher strength than FRCI-12. As far as the modulus is concerned, LI-2200 has higher Young's modulus both in compression and in tension. The shear modulus of FRCI-12 and LI-2200 fell in the same range.
Galileo probe forebody thermal protection - Benchmark heating environment calculations
NASA Technical Reports Server (NTRS)
Balakrishnan, A.; Nicolet, W. E.
1981-01-01
Solutions are presented for the aerothermal heating environment for the forebody heatshield of candidate Galileo probe. Entry into both the nominal and cool-heavy model atmospheres were considered. Solutions were obtained for the candidate heavy probe with a weight of 310 kg and a lighter probe with a weight of 290 kg. In the flowfield analysis, a finite difference procedure was employed to obtain benchmark predictions of pressure, radiative and convective heating rates, and the steady-state wall blowing rates. Calculated heating rates for entry into the cool-heavy model atmosphere were about 60 percent higher than those predicted for the entry into the nominal atmosphere. The total mass lost for entry into the cool-heavy model atmosphere was about 146 kg and the mass lost for entry into the nominal model atmosphere was about 101 kg.
Calculated stormtime variations in plasmaspheric thermal ion composition
NASA Technical Reports Server (NTRS)
Miller, N. J.; Mayr, H. G.; Harris, I.
1983-01-01
Model calculations describing stormtime variations in the earth's dayside plasmasphere are used to examine variations in ion composition. The model storm is initiated by high-latitude thermospheric heating that generates meridional winds that carry neutral species, momentum, and energy equatorward. The thermosphere acts on the plasmasphere through collisional transfer of momentum and through chemical reactions between neutral species and ions. Over latitudes near the region of thermospheric heating, the thermosphere-plasmasphere coupling processes cause enhancement in the density of oxygen ions while protons are being lost. Meanwhile, densities of oxygen ions and protons near the equator are increasing together, almost in phase. The largest enhancements in ion density develop at latitudes near 45 deg invariant for both oxygen and hydrogen.
Calculation of sensitivity derivatives in thermal problems by finite differences
NASA Technical Reports Server (NTRS)
Haftka, R. T.; Malkus, D. S.
1981-01-01
The optimum design of a structure subject to temperature constraints is considered. When mathematical optimization techniques are used, derivatives of the temperature constraints with respect to the design variables are usually required. In the case of large aerospace structures, such as the Space Shuttle, the computation of these derivatives can become prohibitively expensive. Analytical methods and a finite difference approach have been considered in studies conducted to improve the efficiency of the calculation of the derivatives. The present investigation explores two possibilities for enhancing the effectiveness of the finite difference approach. One procedure involves the simultaneous solution of temperatures and derivatives. The second procedure makes use of the optimum selection of the magnitude of the perturbations of the design variables to achieve maximum accuracy.
Tissue Thermal Property Reconstruction by Stopping Heating And Perfusion
NASA Astrophysics Data System (ADS)
Sumi, C.; Uchida, T.; Ooba, T.; Inoue, K.
In this paper, we report robust noninvasive techniques for reconstructing the thermal properties of living tissues, such as thermal conductivity, thermal capacity and thermal diffusivity, for the diagnosis, monitoring and planning of thermal treatments such as high-intensity focus ultrasound (HIFU). Internal tissue temperature distributions can be measured using ultrasonic imaging or magnetic resonance imaging. Provided that the reference thermal properties of living tissues are given in the region of interest (ROI) as initial conditions, we can determine thermal property distributions by solving bioheat transfer equations as simultaneous first-order partial differential equations having temperature distributions as inhomogeneous coefficients. By using the reported technique, the perfusion by blood flow and thermal sources or sinks can also be reconstructed. However, in this study, we perform reconstruction after stopping heating and perfusion; only the thermal properties of living tissues can be reconstructed under such conditions. Simulations were conducted to verify the feasibility of the reconstruction. A minimally invasive thermal treatment will be realized by using our proposed reconstruction technique.
Calculated optical properties of thorium, protactinium, and uranium metals
Gasche, T.; Brooks, M.S.; Johansson, B.
1996-07-01
We report self-consistent energy band calculations using the linear muffin-tin orbital method and the local-spin-density approximation to exchange and correlation in density-functional theory for the light actinide metals Th, Pa, and U. The optical properties have been calculated and compared with measurements, where possible. The dependence of the optical response functions upon crystal structure was found to be surprisingly large and the dependence upon spin-orbit coupling, less so. Where it was possible to make comparison, agreement with experiment was obtained for the maxima of the optical spectra, the exception being a feature in the optical conductivity at 10 eV measured in both Th and U but not obtained in the calculations. {copyright} {ital 1996 The American Physical Society.}
Thermal properties of nonstoichiometry uranium dioxide
NASA Astrophysics Data System (ADS)
Kavazauri, R.; Pokrovskiy, S. A.; Baranov, V. G.; Tenishev, A. V.
2016-04-01
In this paper, was developed a method of oxidation pure uranium dioxide to a predetermined deviation from the stoichiometry. Oxidation was carried out using the thermogravimetric method on NETZSCH STA 409 CD with a solid electrolyte galvanic cell for controlling the oxygen potential of the environment. 4 samples uranium oxide were obtained with a different ratio of oxygen-to-metal: O / U = 2.002, O / U = 2.005, O / U = 2.015, O / U = 2.033. For the obtained samples were determined basic thermal characteristics of the heat capacity, thermal diffusivity, thermal conductivity. The error of heat capacity determination is equal to 5%. Thermal diffusivity and thermal conductivity of the samples decreased with increasing deviation from stoichiometry. For the sample with O / M = 2.033, difference of both values with those of stoichiometric uranium dioxide is close to 50%.
Accurate calculation of conductive conductances in complex geometries for spacecrafts thermal models
NASA Astrophysics Data System (ADS)
Garmendia, Iñaki; Anglada, Eva; Vallejo, Haritz; Seco, Miguel
2016-02-01
The thermal subsystem of spacecrafts and payloads is always designed with the help of Thermal Mathematical Models. In the case of the Thermal Lumped Parameter (TLP) method, the non-linear system of equations that is created is solved to calculate the temperature distribution and the heat power that goes between nodes. The accuracy of the results depends largely on the appropriate calculation of the conductive and radiative conductances. Several established methods for the determination of conductive conductances exist but they present some limitations for complex geometries. Two new methods are proposed in this paper to calculate accurately these conductive conductances: The Extended Far Field method and the Mid-Section method. Both are based on a finite element calculation but while the Extended Far Field method uses the calculation of node mean temperatures, the Mid-Section method is based on assuming specific temperature values. They are compared with traditionally used methods showing the advantages of these two new methods.
First principles calculations of vacancy-vacancy interactions in nickel: thermal expansion effects.
Megchiche, E H; Mijoule, C; Amarouche, M
2010-12-01
The energetic properties of the divacancy defect in fcc nickel are studied by ab initio calculations based on density functional theory. The formation and binding enthalpies of the divacancy in the first (1nn), second (2nn) and third (3nn) nearest-neighbor configurations are presented. Results show that the 1nn divacancy configuration is the most stable with a formation enthalpy H(2v)(f) of 2.71 eV and a small binding energy H(2v)(b) of 0.03 eV. In the 2nn configuration, the monovacancy-monovacancy interaction is repulsive, and it vanishes in the 3nn configuration. The migration process of the divacancy in its stable configuration is studied. We find that the divacancy migrates in the (111) plane by successive rotational steps of 60°. The corresponding migration enthalpy H(2v)(m) is predicted to be 0.59 eV, about half of that found for the monovacancy. For a better comparison of our results with high temperature experimental data, we have analyzed the effects of thermal expansion. Our results show that the inclusion of thermal expansion allows us to reproduce satisfactorily the experimental predictions. PMID:21406748
Thermal properties of rocks of the borehole Yaxcopoil-1 (Impact Crater Chicxulub, Mexico)
NASA Astrophysics Data System (ADS)
Popov, Yu.; Romushkevich, R.; Korobkov, D.; Mayr, S.; Bayuk, I.; Burkhardt, H.; Wilhelm, H.
2011-02-01
The results of thermal property measurements on cores from the scientific well Yaxcopoil-1 (1511 m in depth) drilled in the Chicxulub impact structure (Mexico) are described. The thermal conductivity, thermal diffusivity, volumetric heat capacity, thermal anisotropy coefficient, thermal heterogeneity factor, and, in addition, porosity and density were measured on 451 dry and water-saturated cores from the depth interval of 404-1511 m. The acoustic velocities were determined on a subgroup of representative samples. Significant vertical short- and long-scale variations of physical properties related to the grade of shock-thermal metamorphism and correlations between thermal and other physical properties are established. Rocks of the post-impact and impact complexes differ significantly in heterogeneity demonstrating that the impact complex has larger micro- heterogeneity on sample scale. The pre-impact rocks differ essentially from the impact and post-impact rocks in the thermal conductivity, thermal diffusivity, density and porosity. The thermal anisotropy of rocks of all structural-lithological complexes is very low (K = 1.02 … 1.08), which is similar to the situation in the Puchezh-Katunk and Ries impact structures. Correlations are established between the thermal conductivity and elastic wave velocities measured in laboratory. For limestone-calcarenites, the thermal conductivity (λ) can be calculated from the compressional wave velocity (Vp) using the formula λ= 0.346 Vp + 0.844, and for dolomite-anhydrites this relation has the form λ= 0.998 Vp + 1.163 [for λ in W (m K)-1 and Vp in km s-1]. These correlations are used for downscaling of the sonic velocities to the decimetre scale. The effective medium theory is applied to invert the matrix thermal conductivity and pore/crack geometry from the thermal conductivity measured on the studied samples. Representative experimental data on the thermal properties for all lithological groups encountered by the
Membrane protein properties revealed through data-rich electrostatics calculations
Guerriero, Christopher J.; Brodsky, Jeffrey L.; Grabe, Michael
2015-01-01
SUMMARY The electrostatic properties of membrane proteins often reveal many of their key biophysical characteristics, such as ion channel selectivity and the stability of charged membrane-spanning segments. The Poisson-Boltzmann (PB) equation is the gold standard for calculating protein electrostatics, and the software APBSmem enables the solution of the PB equation in the presence of a membrane. Here, we describe significant advances to APBSmem including: full automation of system setup, per-residue energy decomposition, incorporation of PDB2PQR, calculation of membrane induced pKa shifts, calculation of non-polar energies, and command-line scripting for large scale calculations. We highlight these new features with calculations carried out on a number of membrane proteins, including the recently solved structure of the ion channel TRPV1 and a large survey of 1,614 membrane proteins of known structure. This survey provides a comprehensive list of residues with large electrostatic penalties for being embedded in the membrane potentially revealing interesting functional information. PMID:26118532
Atomistic calculation of the thermoelectric properties of Si nanowires
NASA Astrophysics Data System (ADS)
Bejenari, I.; Kratzer, P.
2014-07-01
The thermoelectric properties of 1.6-nm-thick Si square nanowires with [100] crystalline orientation are calculated over a wide temperature range from 0 K to 1000 K, taking into account atomistic electron-phonon interaction. In our model, the [010] and [001] facets are passivated by hydrogen and there are Si-Si dimers on the nanowire surface. The electronic structure was calculated by using the sp3 spin-orbit-coupled atomistic second-nearest-neighbor tight-binding model. The phonon dispersion was calculated from a valence force field model of the Brenner type. A scheme for calculating electron-phonon matrix elements from a second-nearest-neighbor tight-binding model is presented. Based on Fermi's golden rule, the electron-phonon transition rate was obtained by combining the electron and phonon eigenstates. Both elastic and inelastic scattering processes are taken into consideration. The temperature dependence of transport characteristics was calculated by using a solution of the linearized Boltzmann transport equation obtained by means of the iterative orthomin method. At room temperature, the electron mobility is 195 cm2 V-1 s-1 and increases with temperature, while a figure of merit ZT =0.38 is reached for n-type doping with a concentration of n =1019 cm-3.
Measurement of Thermal Properties of Biosourced Building Materials
NASA Astrophysics Data System (ADS)
Pierre, Thomas; Colinart, Thibaut; Glouannec, Patrick
2014-10-01
This paper presents both experimental and theoretical works concerning the evaluation of the thermal conductivity and thermal diffusivity of hemp concrete. Experimental measurements of thermal properties are performed using a hot-strip technique for temperatures ranging from 3 to 30 and relative humidities ranging from 0 % to 95 %, thus creating a large database for this material. These experimental thermal conductivities are then compared with the results from the Krischer theoretical predictive model. The comparison shows good agreement, and a predictive analytical relation between the hemp concrete thermal conductivity, temperature, and relative humidity is determined.
Calculations and curve fits of thermodynamic and transport properties for equilibrium air to 30000 K
NASA Technical Reports Server (NTRS)
Gupta, Roop N.; Lee, Kam-Pui; Thompson, Richard A.; Yos, Jerrold M.
1991-01-01
A self-consistent set of equilibrium air values were computed for enthalpy, total specific heat at constant pressure, compressibility factor, viscosity, total thermal conductivity, and total Prandtl number from 500 to 30,000 K over a range of 10(exp -4) atm to 10(exp 2) atm. The mixture values are calculated from the transport and thermodynamic properties of the individual species provided in a recent study by the authors. The concentrations of the individual species, required in the mixture relations, are obtained from a free energy minimization calculation procedure. Present calculations are based on an 11-species air model. For pressures less than 10(exp -2) atm and temperatures of about 15,000 K and greater, the concentrations of N(++) and O(++) become important, and consequently, they are included in the calculations determining the various properties. The computed properties are curve fitted as a function of temperature at a constant value of pressure. These curve fits reproduce the computed values within 5 percent for the entire temperature range considered here at specific pressures and provide an efficient means for computing the flowfield properties of equilibrium air, provided the elemental composition remains constant at 0.24 for oxygen and 0.76 for nitrogen by mass.
Jo, J.H.; Yuelys-Miksis, C.; Rohatgi, U.S.
1984-01-01
Thermal-hydraulic transient calculations performed by LANL using the TRAC-PF1 code and by INEL using the RELAP5 code for the USNRC pressurized thermal shock (PTS) study of the Calvert Cliffs and H.B. Robinson Nuclear Power Plants have been reviewed at BNL including the input decks and steady state calculations. Furthermore, six transients for each plant have been selected for the in-depth review. Simple hand calculations based on the mass and energy balances of the entire reactor system, have been performed to predict the temperature and pressure of the reactor system, and the results have been compared with those obtained by the code calculation. In general, the temperatures and pressures of the primary system calculated by the codes have been very reasonable. The secondary pressures calculated by TRAC appear to indicate that the codes have some difficulty with the condensation model and further work is needed to assess the code calculation of the U-tube steam generator pressure when the cold auxiliary feedwater is introduced to the steam generator. However, it is not expected that this uncertainty would affect the transient calculations significantly.
NASA Astrophysics Data System (ADS)
Ganvir, Ashish; Curry, Nicholas; Markocsan, Nicolaie; Nylén, Per; Joshi, Shrikant; Vilemova, Monika; Pala, Zdenek
2016-01-01
Suspension plasma spraying is a relatively new thermal spaying technique to produce advanced thermal barrier coatings (TBCs) and enables production of coatings with a variety of structures—highly dense, highly porous, segmented, or columnar. This work investigates suspension plasma-sprayed TBCs produced using axial injection with different process parameters. The influence of coating microstructure on thermal properties was of specific interest. Tests carried out included microstructural analysis, phase analysis, determination of porosity, and pore size distribution, as well as thermal diffusivity/conductivity measurements. Results showed that axial suspension plasma spraying process makes it possible to produce various columnar-type coatings under different processing conditions. Significant influence of microstructural features on thermal properties of the coatings was noted. In particular, the process parameter-dependent microstructural attributes, such as porosity, column density, and crystallite size, were shown to govern the thermal diffusivity and thermal conductivity of the coating.
Anisotropic thermal transport property of defect-free GaN
NASA Astrophysics Data System (ADS)
Ju, Wenjing; Zhou, Zhongyuan; Wei, Zhiyong
2016-06-01
Non-equilibrium molecular dynamics (MD) simulation is performed to calculate the thermal conductivity of defect-free GaN along three high-symmetry directions. It is found that the thermal conductivity along [001] direction is about 25% higher than that along [100] or [120] direction. The calculated phonon dispersion relation and iso-energy surface from lattice dynamics show that the difference of the sound speeds among the three high-symmetry directions is quite small for the same mode. However, the variation of phonon irradiation with direction is qualitatively consistent with that of the calculated thermal conductivity. Our results indicate that the anisotropic thermal conductivity may partly result from the phonons in the low-symmetry region of the first Brillouin zone due to phonon focus effects, even though the elastic properties along the three high-symmetry directions are nearly isotropic. Thus, the phonon irradiation is able to better describe the property of thermal conductivity as compared to the commonly used phonon dispersion relation. The present investigations uncover the physical origin of the anisotropic thermal conductivity in defect-free GaN, which would provide an important guide for optimizing the thermal management of GaN-based device.
Photothermal model fitting in the complex plane for thermal properties determination in solids.
Zambrano-Arjona, M A; Peñuñuri, F; Acosta, M; Riech, I; Medina-Esquivel, R A; Martínez-Torres, P; Alvarado-Gil, J J
2013-02-01
Thermal properties of solids are obtained by fitting the exact complex photothermal model to the normalized photoacoustic (PA) signal in the front configuration. Simple closed-form expressions for the amplitude and phase are presented in all frequency ranges. In photoacoustic it has been common practice to assume that all the absorptions of radiation take place in the sample. However, in order to obtain the accurate thermal properties it is necessary to consider the PA signal contributions produced at the cell walls. Such contributions were considered in our study. To demonstrate the usefulness of the proposed methodology, commercial stainless steel layers AISI 302 were analyzed. It is shown that using our approach the obtained thermal diffusivity and effusivity were in good agreement with those reported in the literature. Also, a detailed procedure for the calculation of the standard error in the thermal properties is discussed. PMID:23464238
Photothermal model fitting in the complex plane for thermal properties determination in solids
NASA Astrophysics Data System (ADS)
Zambrano-Arjona, M. A.; Peñuñuri, F.; Acosta, M.; Riech, I.; Medina-Esquivel, R. A.; Martínez-Torres, P.; Alvarado-Gil, J. J.
2013-02-01
Thermal properties of solids are obtained by fitting the exact complex photothermal model to the normalized photoacoustic (PA) signal in the front configuration. Simple closed-form expressions for the amplitude and phase are presented in all frequency ranges. In photoacoustic it has been common practice to assume that all the absorptions of radiation take place in the sample. However, in order to obtain the accurate thermal properties it is necessary to consider the PA signal contributions produced at the cell walls. Such contributions were considered in our study. To demonstrate the usefulness of the proposed methodology, commercial stainless steel layers AISI 302 were analyzed. It is shown that using our approach the obtained thermal diffusivity and effusivity were in good agreement with those reported in the literature. Also, a detailed procedure for the calculation of the standard error in the thermal properties is discussed.
Mechanical and Thermal Properties of Praseodymium Monopnictides: AN Ultrasonic Study
NASA Astrophysics Data System (ADS)
Bhalla, Vyoma; Kumar, Raj; Tripathy, Chinmayee; Singh, Devraj
2013-09-01
We have computed ultrasonic attenuation, acoustic coupling constants and ultrasonic velocities of praseodymium monopnictides PrX(X: N, P, As, Sb and Bi) along the <100>, <110>, <111> in the temperature range 100-500 K using higher order elastic constants. The higher order elastic constants are evaluated using Coulomb and Born-Mayer potential with two basic parameters viz. nearest-neighbor distance and hardness parameter in the temperature range of 0-500 K. Several other mechanical and thermal parameters like bulk modulus, shear modulus, Young's modulus, Poisson ratio, anisotropic ratio, tetragonal moduli, Breazeale's nonlinearity parameter and Debye temperature are also calculated. In the present study, the fracture/toughness (B/G) ratio is less than 1.75 which implies that PrX compounds are brittle in nature at room temperature. The chosen material fulfilled Born criterion of mechanical stability. We also found the deviation of Cauchy's relation at higher temperatures. PrN is most stable material as it has highest valued higher order elastic constants as well as the ultrasonic velocity. Further, the lattice thermal conductivity using modified approach of Slack and Berman is determined at room temperature. The ultrasonic attenuation due to phonon-phonon interaction and thermoelastic relaxation mechanisms have been computed using modified Mason's approach. The results with other well-known physical properties are useful for industrial applications.
Property-optimized Gaussian basis sets for molecular response calculations
NASA Astrophysics Data System (ADS)
Rappoport, Dmitrij; Furche, Filipp
2010-10-01
With recent advances in electronic structure methods, first-principles calculations of electronic response properties, such as linear and nonlinear polarizabilities, have become possible for molecules with more than 100 atoms. Basis set incompleteness is typically the main source of error in such calculations since traditional diffuse augmented basis sets are too costly to use or suffer from near linear dependence. To address this problem, we construct the first comprehensive set of property-optimized augmented basis sets for elements H-Rn except lanthanides. The new basis sets build on the Karlsruhe segmented contracted basis sets of split-valence to quadruple-zeta valence quality and add a small number of moderately diffuse basis functions. The exponents are determined variationally by maximization of atomic Hartree-Fock polarizabilities using analytical derivative methods. The performance of the resulting basis sets is assessed using a set of 313 molecular static Hartree-Fock polarizabilities. The mean absolute basis set errors are 3.6%, 1.1%, and 0.3% for property-optimized basis sets of split-valence, triple-zeta, and quadruple-zeta valence quality, respectively. Density functional and second-order Møller-Plesset polarizabilities show similar basis set convergence. We demonstrate the efficiency of our basis sets by computing static polarizabilities of icosahedral fullerenes up to C720 using hybrid density functional theory.
First-principles study of thermal properties of borophene.
Sun, Hongyi; Li, Qingfang; Wan, X G
2016-06-01
Very recently, a new single-element two-dimensional (2D) material borophene was successfully grown on a silver surface under pristine ultrahigh vacuum conditions which attracts tremendous interest. In this paper, the lattice thermal conductivity, phonon lifetimes, thermal expansion and temperature dependent elastic moduli of borophene are systematically studied by using first-principles. Our simulations show that borophene possesses unique thermal properties. Strong phonon-phonon scattering is found in borophene, which results in its unexpectedly low lattice thermal conductivity. Thermal expansion coefficients along both the armchair and zigzag directions of borophene show impressive negative values. More strikingly, the elastic moduli are sizably strengthened as temperature increases, and the negative in-plane Poisson's ratios are found along both the armchair and zigzag directions at around 120 K. The mechanisms of these unique thermal properties are also discussed in this paper. PMID:27188523
Effects of nanosized constriction on thermal transport properties of graphene
2014-01-01
Thermal transport properties of graphene with nanosized constrictions are investigated using nonequilibrium molecular dynamics simulations. The results show that the nanosized constrictions have a significant influence on the thermal transport properties of graphene. The thermal resistance of the nanosized constrictions is on the order of 107 to 109 K/W at 150 K, which reduces the thermal conductivity by 7.7% to 90.4%. It is also found that the constriction resistance is inversely proportional to the width of the constriction and independent of the heat current. Moreover, we developed an analytical model for the ballistic thermal resistance of the nanosized constrictions in two-dimensional nanosystems. The theoretical prediction agrees well with the simulation results in this paper, which suggests that the thermal transport across the nanosized constrictions in two-dimensional nanosystems is ballistic in nature. PACS 65.80.CK; 61.48.Gh; 63.20.kp; 31.15.xv PMID:25232292
Novel applications exploiting the thermal properties of nanostructured materials.
Eastman, J. A.
1998-11-20
A new class of heat transfer fluids, termed nanofluids, has been developed by suspending nanocrystalline particles in liquids. Due to the orders-of-magnitude larger thermal conductivities of solids compared to those of liquids such as water, significantly enhanced thermal properties are obtained with nanofluids. The use of nanofluids could impact many industrial sectors, including transportation, energy supply and production, electronics, textiles, and paper production by, for example, decreasing pumping power needs or reducing heat exchanger sizes. In contrast to the enhancement in effective thermal transport rates that is obtained when nanoparticles are suspended in fluids, nanocrystalline coatings are expected to exhibit reduced thermal conductivities compared to coarse-grained coatings. Reduced thermal conductivities are predicted to arise because of a reduction in the mean free path of phonons due to presence of grain boundaries. This behavior, combined with improved mechanical properties, makes nanostructured zirconia coatings excellent candidates for future applications as thermal barriers.
Ab Initio Calculation of Structure and Thermodynamic Properties of Zintl Aluminide SrAl2
NASA Astrophysics Data System (ADS)
Fu, Zhi-Jian; Jia, Li-Jun; Xia, Ji-Hong; Tang, Ke; Li, Zhao-Hong; Sun, Xiao-Wei; Chen, Qi-Feng
2015-12-01
The structural and thermodynamic properties of the orthorhombic and cubic structure SrAl2 at pressure and temperature are investigated by using the ab initio plane-wave pseudopotential density functional theory methodwithin the generalised gradient approximation (GGA). The calculated lattice parameters are in agreement with the available experimental data and other theoretical results. The phase transition predicted takes place at 0.5 GPa from the orthorhombic to the cubic structure at zero temperature. The thermodynamic properties of the zinc-blende structure SrAl2 are calculated by the quasi-harmonic Debye model. The pressure-volume relationship and the variations inthe thermal expansion α are obtained systematically in the pressure and temperature ranges of 0-5 GPa and 0-500 K, respectively.
Non-Equilibrium Properties from Equilibrium Free Energy Calculations
NASA Technical Reports Server (NTRS)
Pohorille, Andrew; Wilson, Michael A.
2012-01-01
Calculating free energy in computer simulations is of central importance in statistical mechanics of condensed media and its applications to chemistry and biology not only because it is the most comprehensive and informative quantity that characterizes the eqUilibrium state, but also because it often provides an efficient route to access dynamic and kinetic properties of a system. Most of applications of equilibrium free energy calculations to non-equilibrium processes rely on a description in which a molecule or an ion diffuses in the potential of mean force. In general case this description is a simplification, but it might be satisfactorily accurate in many instances of practical interest. This hypothesis has been tested in the example of the electrodiffusion equation . Conductance of model ion channels has been calculated directly through counting the number of ion crossing events observed during long molecular dynamics simulations and has been compared with the conductance obtained from solving the generalized Nernst-Plank equation. It has been shown that under relatively modest conditions the agreement between these two approaches is excellent, thus demonstrating the assumptions underlying the diffusion equation are fulfilled. Under these conditions the electrodiffusion equation provides an efficient approach to calculating the full voltage-current dependence routinely measured in electrophysiological experiments.
Thermal properties of epoxy composites filled with boric acid
NASA Astrophysics Data System (ADS)
Visakh, P. M.; Nazarenko, O. B.; Amelkovich, Yu A.; Melnikova, T. V.
2015-04-01
The thermal properties of epoxy composites filled with boric acid fine powder at different percentage were studied. Epoxy composites were prepared using epoxy resin ED-20, boric acid as flame-retardant filler, hexamethylenediamine as a curing agent. The prepared samples and starting materials were examined using methods of thermal analysis, scanning electron microscopy and infrared spectroscopy. It was found that the incorporation of boric acid fine powder enhances the thermal stability of epoxy composites.
Optical measurements of the thermal properties of nanofluids
NASA Astrophysics Data System (ADS)
Rusconi, Roberto; Rodari, Erica; Piazza, Roberto
2006-12-01
The authors show that the thermal conductivity and diffusivity of colloidal particle dispersions can be rapidly obtained with high accuracy and reproducibility by exploiting a noninvasive, all-optical thermal lensing method. Applications of this technique to model suspensions of spherical monodisperse particles suggest that classical models for the effective properties of composite media hold up to rather high volume fractions, while no "anomalous" thermal conductivity effects are found.
Thermophysical Properties of Polymer Materials with High Thermal Conductivity
NASA Astrophysics Data System (ADS)
Lebedev, S. M.; Gefle, O. S.; Dneprovskii, S. N.; Amitov, E. T.
2015-06-01
Results of studies on the main thermophysical properties of new thermally conductive polymer materials are presented. It is shown that modification of polymer dielectrics by micron-sized fillers allows thermally conductive materials with thermal conductivity not less than 2 W/(m K) to be produced, which makes it possible to use such materials as cooling elements of various electrical engineering and semiconductor equipment and devices.
Calculation of radiative properties of nonequilibrium hydrogen plasma
NASA Technical Reports Server (NTRS)
Park, C.
1979-01-01
A computer program called NEQRAP is described that calculates the radiative properties of nonequilibrium ionized hydrogen. From the given electron temperature, electron density, and atom density values (which do not necessarily satisfy the equilibrium relationship) and intensities of incident radiation, the non-Boltzmann populations of electronic states are computed by solving the equation of quasi-steady-state population distribution. Emission and absorption coefficients are determined as functions of wavelength by invoking the principle of detailed balance between the upper and lower states of each radiative transition. Radiative transport through the medium is computed assuming a one-dimensional uniform slab. The rate of ionic reaction is also computed. When used on a sample case, the program shows that there is a large difference between the calculated intensities of radiation emitted by a bulk of equilibrium and nonequilibrium hydrogen. The accuracy of the program is estimated to be better than 10%.
Water absorbance and thermal properties of sulfated wheat gluten films
Technology Transfer Automated Retrieval System (TEKTRAN)
Wheat gluten films of varying thicknesses formed at 30C to 70C were treated with cold sulfuric acid to produce sulfated gluten films. Chemical, thermal, thermal stability, and water uptake properties were characterized for neat and sulfated films. The sulfated gluten films were able ...
Thermal properties of organic and modified inorganic aerogels
Pekala, R.W.; Hrubesh, L.W.
1992-08-01
Aerogels are open-cell foams that have already been shown to be among the best thermal insulating solid materials known. Improvements in the thermal insulating properties of aerogels are possible by synthesizing new organic varieties, by using additives within existing aerogel matrix, and by optimizing their nanostructures. We discuss these approaches and give some examples of aerogels which demonstrate the improvements.
High-accuracy coupled cluster calculations of atomic properties
Borschevsky, A.; Yakobi, H.; Eliav, E.; Kaldor, U.
2015-01-22
The four-component Fock-space coupled cluster and intermediate Hamiltonian methods are implemented to evaluate atomic properties. The latter include the spectra of nobelium and lawrencium (elements 102 and 103) in the range 20000-30000 cm{sup −1}, the polarizabilities of elements 112-114 and 118, required for estimating their adsorption enthalpies on surfaces used to separate them in accelerators, and the nuclear quadrupole moments of some heavy atoms. The calculations on superheavy elements are supported by the very good agreement with experiment obtained for the lighter homologues.
NASA Glenn Coefficients for Calculating Thermodynamic Properties of Individual Species
NASA Technical Reports Server (NTRS)
McBride, Bonnie J.; Zehe, Michael J.; Gordon, Sanford
2002-01-01
This report documents the library of thermodynamic data used with the NASA Glenn computer program CEA (Chemical Equilibrium with Applications). This library, containing data for over 2000 solid, liquid, and gaseous chemical species for temperatures ranging from 200 to 20,000 K, is available for use with other computer codes as well. The data are expressed as least-squares coefficients to a seven-term functional form for C((sup o)(sub p)) (T) / R with integration constants for H (sup o) (T) / RT and S(sup o) (T) / R. The NASA Glenn computer program PAC (Properties and Coefficients) was used to calculate thermodynamic functions and to generate the least-squares coefficients. PAC input was taken from a variety of sources. A complete listing of the database is given along with a summary of thermodynamic properties at 0 and 298.15 K.
Insights into Asteroid Thermal Properties from Lunar Eclipse Observations
NASA Astrophysics Data System (ADS)
Hayne, Paul; Lucey, Paul G.; Paige, David A.
2015-08-01
Surface temperatures on airless planetary bodies are controlled primarily by insolation and the thermophysical properties of the subsurface layer probed by the diurnal and seasonal thermal waves. Observations of asteroid thermal emission are used to constrain the physical structure of this surface layer. However, the thermal skin depth probed by this technique depends on rotation period, and the derived thermal inertia is a weighted average over a finite depth, which varies from one asteroid to another. If the properties of the surface layer are depth-dependent, then physically identical bodies with different rotation periods will have different apparent thermal inertia values. The Moon provides an opportunity to investigate this phenomenon, using thermal infrared emission curves on both the diurnal and eclipse timescales.We used multi-spectral thermal infrared observations of the Moon from two instruments: The Maui Space Surveillance System’s Longwave-IR (LWIR) imager, and the Lunar Reconnaissance Orbiter’s Diviner Lunar Radiometer. Diviner’s near-complete characterization of the lunar diurnal temperature cycles are used to constrain the properties of the uppermost √κt ~ 30 cm, where κ is thermal diffusivity and t is the rotation period. Eclipse cooling data from both LWIR and Diviner reveal the properties of the uppermost ~ 1 cm. Here, we focus on results from the October, 2014, and April, 2015 total lunar eclipses.Using a 1-d thermal model with depth-dependent thermal properties, we fit both the diurnal and eclipse brightness temperature data. Results show that the regolith thermal inertia increases exponentially with depth, from ~10 J m-2 K-1 s-1/2 at the surface to ~90 J m-2 K-1 s-1/2 at > 30 cm depth. This range brackets values derived from thermal light curves of many asteroids. Surface thermal inertia values derived from eclipse data are ~25 - 50% lower than previous models based on diurnal temperatures alone, and are similar to the lower end of
Structure and Thermal Properties of Porous Geological Materials
NASA Astrophysics Data System (ADS)
Kirk, Simon; Williamson, David
2011-06-01
Understanding the behaviour of porous geological materials is important for developing models of the explosive loading of rock in mining applications. To this end it is essential to first characterise its complex internal structure. Knowing the structure shows how the properties of the component materials relate to the overall properties of rock. The structure and mineralogy of Gosford sandstone was investigated and this information was used to predict its thermal properties. The thermal properties of the material were measured experimentally and compared against these predictions.
NASA Astrophysics Data System (ADS)
Yu, Fengling; Bennett, Ted D.
2005-11-01
Phase of thermal emission spectroscopy is developed for determining the thermal properties of thermal barrier coating (TBC) in the presence of thermal contact resistance between the coating and the substrate. In this method, a TBC sample is heated using a periodically modulated laser and the thermal emission from the coating is collected using an infrared detector. The phase difference between the heating signal and the emission signal is measured experimentally. A mathematical model is developed to predict the phase difference between the laser and the measured emission, which considers the coating properties and the thermal contact resistance of the interface. An electron-beam physical vapor deposition thermal barrier coating with local regions delaminated by laser shock is characterized using this technique. The measurements are made on two regions of the coating, one where good thermal contact between the coating and substrate exists and the other where the interface has been damaged by laser shock. The results for the thermal properties and thermal contact resistance of the interface are presented and compared.
Yu Fengling; Bennett, Ted D.
2005-11-15
Phase of thermal emission spectroscopy is developed for determining the thermal properties of thermal barrier coating (TBC) in the presence of thermal contact resistance between the coating and the substrate. In this method, a TBC sample is heated using a periodically modulated laser and the thermal emission from the coating is collected using an infrared detector. The phase difference between the heating signal and the emission signal is measured experimentally. A mathematical model is developed to predict the phase difference between the laser and the measured emission, which considers the coating properties and the thermal contact resistance of the interface. An electron-beam physical vapor deposition thermal barrier coating with local regions delaminated by laser shock is characterized using this technique. The measurements are made on two regions of the coating, one where good thermal contact between the coating and substrate exists and the other where the interface has been damaged by laser shock. The results for the thermal properties and thermal contact resistance of the interface are presented and compared.
THERMAL PROPERTIES OF SECONDARY ORGANIC AEROSOLS
Volume concentrations of steady-state secondary organic aerosol (SOA) were measured in several hydrocarbon/NO_{x} irradiation experiments. These measurements were used to estimate the thermal behavior of the particles that may be formed in the atmosphere. These laborator...
Review of thermal properties of graphite composite materials
Kourtides, D.A.
1987-12-01
Flammability, thermal, and selected mechanical properties of composites fabricated with epoxy and other thermally stable resin matrices are described. Properties which were measured included limiting-oxygen index, smoke evolution, thermal degradation products, total-heat release, heat-release rates, mass loss, flame spread, ignition resistance, thermogravimetric analysis, and selected mechanical properties. The properties of 8 different graphite composite panels fabricated using four different resin matrices and two types of graphite reinforcement are described. The resin matrices included: XU71775/H795, a blend of vinyl polystyryl pyridine and bismaleimide; H795, a bismaleimide; Cycom 6162, a phenolic; and PSP 6022M, a polystyryl pyridine. The graphite fiber used was AS-4 in the form of either tape or fabric. The properties of these composites were compared with epoxy composites. It was determined that the blend of vinyl polystyryl pyridine and bismaleimide (XU71775/H795) with the graphite tape was the optimum design giving the lowest heat release rate.
Review of thermal properties of graphite composite materials
NASA Technical Reports Server (NTRS)
Kourtides, D. A.
1987-01-01
Flammability, thermal, and selected mechanical properties of composites fabricated with epoxy and other thermally stable resin matrices are described. Properties which were measured included limiting-oxygen index, smoke evolution, thermal degradation products, total-heat release, heat-release rates, mass loss, flame spread, ignition resistance, thermogravimetric analysis, and selected mechanical properties. The properties of 8 different graphite composite panels fabricated using four different resin matrices and two types of graphite reinforcement are described. The resin matrices included: XU71775/H795, a blend of vinyl polystyryl pyridine and bismaleimide; H795, a bismaleimide; Cycom 6162, a phenolic; and PSP 6022M, a polystyryl pyridine. The graphite fiber used was AS-4 in the form of either tape or fabric. The properties of these composites were compared with epoxy composites. It was determined that the blend of vinyl polystyryl pyridine and bismaleimide (XU71775/H795) with the graphite tape was the optimum design giving the lowest heat release rate.
A computer program to calculate radiation properties of reflector antennas
NASA Technical Reports Server (NTRS)
Agrawal, P. K.
1978-01-01
A computer program to calculate the radiation properties of the reflector antennas is presented. It can be used for paraboloidal, spherical, or ellipsoidal reflector surfaces and is easily modified to handle any surface that can be expressed analytically. The program is general enough to allow any arbitrary location and pointing angle for the feed antenna. The effect of blockage due to the feed horn is also included in the computations. The computer program is based upon the technique of tracing the rays from the feed antenna to the reflector to an aperture plane. The far field radiation properties are then calculated by performing a double integration over the field points in the aperture plane. To facilitate the computation of double intergral, the field points are first aligned along the equispaced straight lines in the aperture plane. The computation time is relatively insensitive to the absolute size of the aperture and even though no limits on the largest reflector size have been determined, the program was used for reflector diameters of 1000 wavelenghts.
Kong, Fanjie; Hu, Yanfei; Hou, Haijun; Liu, Yanhua; Wang, Baolin; Wang, Lili
2012-12-15
The structural, electronic, thermoelectric and thermodynamic properties of ternary half-Heusler compound YPdSb are investigated using the first principle calculations. It is found that YPdSb is an indirect semiconductor. The calculated band gap is 0.161 eV with spin-orbital coupling including and 0.235 eV without spin-orbital coupling including, respectively. The electronic transport properties are obtained via Boltzman transport theory. The predicted Seebeck coefficient is 240 {mu}V/K and the thermoelectric performance can be optimized by n-type doping at room temperature. Moreover, the lattice dynamical results regarding the phonon dispersion curves, phonon density of states and thermodynamic properties are reported. Thermodynamics (heat capacity and Debye temperature) as well as mean phonon free path and the thermal conductivity in a temperature range of 0-300 K are determined. - Graphical Abstract: (a) The dependence of the Seebeck coefficient on chemical potential at 300 K. (b) The dependence of the thermopower factor on chemical potential at 300 K. Highlights: Black-Right-Pointing-Pointer The Seebeck coefficient and the thermopower factor are calculated. Black-Right-Pointing-Pointer The lattice dynamics and thermodynamic properties are obtained.
Front surface thermal property measurements of air plasma spray coatings
Bennett, Ted; Kakuda, Tyler; Kulkarni, Anand
2009-04-15
A front-surface measurement for determining the thermal properties of thermal barrier coatings has been applied to air plasma spray coatings. The measurement is used to determine all independent thermal properties of the coating simultaneously. Furthermore, with minimal requirements placed on the sample and zero sample preparation, measurements can be made under previously impossible conditions, such as on serviceable engine parts. Previous application of this technique was limited to relatively thin coatings, where a one-dimensional heat transfer model is applied. In this paper, the influence of heat spreading on the measurement of thicker coatings is investigated with the development of a two-dimensional heat transfer model.
NASA Astrophysics Data System (ADS)
Zhang, X. N.; Li, H. P.; Murphy, A. B.; Xia, W. D.
2015-06-01
Two main methods have been used to calculate the transport properties of two-temperature (2-T) plasmas in local chemical equilibrium: the method of Devoto (method B), in which coupling between electrons and heavy species is neglected, and the method of Rat et al (method C), in which coupling is included at the cost of a considerable increase in complexity. A new method (method A) has recently been developed, based on the modified Chapman-Enskog solution of the species Boltzmann equations. This method retains coupling between electrons and heavy species by including the electron-heavy-species collision term in the heavy-species Boltzmann equation. In this paper, the properties of 2-T argon plasmas calculated using the three methods are compared. The viscosity, electrical conductivity and translational thermal conductivity obtained using all three methods are very similar. method B does not allow a complete set of species diffusion coefficient to be obtained. It is shown that such a set can be calculated using method A without any significant loss of accuracy. Finally, it is important to note that, by using the physical fact that the mass of heavy particles is much larger than that of electrons (i.e. me << mh), the complexity of calculations using method A is not increased compared with method B; that is to say, the calculation procedure is much simpler than with method C.
Thermal conductivity and other properties of cementitious grouts
Allan, M.
1998-08-01
The thermal conductivity and other properties cementitious grouts have been investigated in order to determine suitability of these materials for grouting vertical boreholes used with geothermal heat pumps. The roles of mix variables such as water/cement ratio, sand/cement ratio and superplasticizer dosage were measured. In addition to thermal conductivity, the cementitious grouts were also tested for bleeding, permeability, bond to HDPE pipe, shrinkage, coefficient of thermal expansion, exotherm, durability and environmental impact. This paper summarizes the results for selected grout mixes. Relatively high thermal conductivities were obtained and this leads to reduction in predicted bore length and installation costs. Improvements in shrinkage resistance and bonding were achieved.
Cross-plane thermal properties of transition metal dichalcogenides
Muratore, C.; Varshney, V.; Gengler, J. J.; Hu, J. J.; Bultman, J. E.; Smith, T. M.; Shamberger, P. J.; Roy, A. K.; Voevodin, A. A.; Qiu, B.; Ruan, X.
2013-02-25
In this work, we explore the thermal properties of hexagonal transition metal dichalcogenide compounds with different average atomic masses but equivalent microstructures. Thermal conductivity values of sputtered thin films were compared to bulk crystals. The comparison revealed a >10 fold reduction in thin film thermal conductivity. Structural analysis of the films revealed a turbostratic structure with domain sizes on the order of 5-10 nm. Estimates of phonon scattering lengths at domain boundaries based on computationally derived group velocities were consistent with the observed film microstructure, and accounted for the reduction in thermal conductivity compared to values for bulk crystals.
Mechanical and thermal properties of planetologically important ices
NASA Technical Reports Server (NTRS)
Croft, Steven K.
1987-01-01
Two squences of ice composition were proposed for the icy satellites: a dense nebula model and a solar nebula model. Careful modeling of the structure, composition, and thermal history of satellites composed of these various ices requires quantitative information on the density, compressibility, thermal expansion, heat capacity, and thermal conductivity. Equations of state were fitted to the density data of the molecular ices. The unusual thermal and mechanical properties of the molecular and binary ices suggest a larger range of phenomena than previously anticipated, sufficiently complex perhaps to account for many of the unusual geologic phenomena found on the icy satellites.
THERMAL CONDUCTIVITY AND OTHER PROPERTIES OF CEMENTITIOUS GROUTS
ALLAN,M.
1998-05-01
The thermal conductivity and other properties cementitious grouts have been investigated in order to determine suitability of these materials for grouting vertical boreholes used with geothermal heat pumps. The roles of mix variables such as water/cement ratio, sand/cement ratio and superplasticizer dosage were measured. In addition to thermal conductivity, the cementitious grouts were also tested for bleeding, permeability, bond to HDPE pipe, shrinkage, coefficient of thermal expansion, exotherm, durability and environmental impact. This paper summarizes the results for selected grout mixes. Relatively high thermal conductivities were obtained and this leads to reduction in predicted bore length and installation costs. Improvements in shrinkage resistance and bonding were achieved.
Calculation of stress relaxation properties for type 422 stainless steel
Ellis, F.V.; Tordonato, S.
2000-02-01
Analytical life prediction methods are being developed for high-temperature turbine and valve studs/bolts. In order to validate the approach, the calculated results are compared to the results of uniaxial stress relaxation testing, bolt model testing, and service experience. Long time creep, creep-rupture, and stress relaxation tests were performed by the National Research Institute for Metals of Japan (NRIM) for 12 Cr-1 Mo-1 W-1/4V, Type 422 stainless steel bolting material, at 500, 550, and 600 C. Based on these results and limited tests for a service-exposed bolt, the creep behavior can be described using a two-parameter material model: {var_epsilon}/{var_epsilon}{sub r} = 1-(1-(t/t{sub r}){sup m+1}){sup {delta}} where {var_epsilon}{sub r} is the rupture strain, t{sub r} is the rupture time, and m and {delta} are material constants. For comparison with the measured uniaxial stress relaxation properties, the stress relaxation was calculated using the two-parameter creep equation and a strain-hardening flow rule. The rupture time data was correlated using time-temperature parameter methods. A power law was used for the rupture strain versus rupture time relationship at each temperature. The calculated stress versus time curves were in good agreement with the measured at all temperatures and for initial strain levels of 0.10, 0.15, 0.20, and 0.25%.
In situ thermally reduced graphene oxide/epoxy composites: thermal and mechanical properties
NASA Astrophysics Data System (ADS)
Olowojoba, Ganiu B.; Eslava, Salvador; Gutierrez, Eduardo S.; Kinloch, Anthony J.; Mattevi, Cecilia; Rocha, Victoria G.; Taylor, Ambrose C.
2016-01-01
Graphene has excellent mechanical, thermal, optical and electrical properties and this has made it a prime target for use as a filler material in the development of multifunctional polymeric composites. However, several challenges need to be overcome to take full advantage of the aforementioned properties of graphene. These include achieving good dispersion and interfacial properties between the graphene filler and the polymeric matrix. In the present work, we report the thermal and mechanical properties of reduced graphene oxide/epoxy composites prepared via a facile, scalable and commercially viable method. Electron micrographs of the composites demonstrate that the reduced graphene oxide (rGO) is well dispersed throughout the composite. Although no improvements in glass transition temperature, tensile strength and thermal stability in air of the composites were observed, good improvements in thermal conductivity (about 36 %), tensile and storage moduli (more than 13 %) were recorded with the addition of 2 wt% of rGO.
Thermal properties of amorphous/crystalline silicon superlattices.
France-Lanord, Arthur; Merabia, Samy; Albaret, Tristan; Lacroix, David; Termentzidis, Konstantinos
2014-09-01
Thermal transport properties of crystalline/amorphous silicon superlattices using molecular dynamics are investigated. We show that the cross-plane conductivity of the superlattices is very low and close to the conductivity of bulk amorphous silicon even for amorphous layers as thin as ≃ 6 Å. The cross-plane thermal conductivity weakly increases with temperature which is associated with a decrease of the Kapitza resistance with temperature at the crystalline/amorphous interface. This property is further investigated considering the spatial analysis of the phonon density of states in domains close to the interface. Interestingly, the crystalline/amorphous superlattices are shown to display large thermal anisotropy, according to the characteristic sizes of elaborated structures. These last results suggest that the thermal conductivity of crystalline/amorphous superlattices can be phonon engineered, providing new directions for nanostructured thermoelectrics and anisotropic materials in thermal transport. PMID:25105883