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Sample records for calculating thermal properties

  1. CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES: First-Principles Calculations of Elastic and Thermal Properties of Molybdenum Disilicide

    NASA Astrophysics Data System (ADS)

    Zhu, Zun-Lue; Fu, Hong-Zhi; Sun, Jin-Feng; Liu, Yu-Fang; Shi, De-Heng; Xu, Guo-Liang

    2009-08-01

    The first-principles plane-wave pseudopotential method using the generalized gradient approximation within the framework of density functional theory is applied to anaylse the equilibrium lattice parameters, six independent elastic constants, bulk moduli, thermal expansions and heat capacities of MoSi2. The quasi-harmonic Debye model, using a set of total energy versus cell volume obtained with the plane-wave pseudopotential method, is applied to the study of the elastic properties, thermodynamic properties and vibrational effects. The calculated zero pressure elastic constants are in overall good agreement with the experimental data. The calculated heat capacities and the thermal expansions agree well with the observed values under ambient conditions and those calculated by others. The results show that the temperature has hardly any effect under high pressure.

  2. 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.

  3. Calculated transport properties of CdO: thermal conductivity and thermoelectric power factor

    DOE PAGESBeta

    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

  4. Calculated transport properties of CdO: thermal conductivity and thermoelectric power factor

    SciTech Connect

    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 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.

  5. Calculation of the transport properties of carbon dioxide. II. Thermal conductivity and thermomagnetic effects

    NASA Astrophysics Data System (ADS)

    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.

  6. 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.

  7. First Principles Calculations of Electronic and Thermal Properties of AIRE (RE = La, Ce and Pr) Compounds

    NASA Astrophysics Data System (ADS)

    Srivastava, Vipul; Aynyas, M.; Rajagopalan, M.; Sanyal, S. P.

    2008-04-01

    Electronic properties of non-magnetic cubic B2-type AIRE (RE = La, Ce and Pr) compounds have been derived from self-consistent tight binding linear muffin tin orbital method at ambient pressure. These compounds show metallic behaviour under ambient conditions. While thermal properties like Debye temperature and Grüneisen constant are calculated at T = 0 K within the Debye-Grüneisen model and compared with the others theoretical results. We have also performed a pressure induced variation of Debye temperature. We have found a decrease in Debye temperature around 40 kbar in all the AIRE compounds.

  8. First-principles calculations of thermal, electrical, and thermoelectric transport properties of semiconductors

    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.

  9. Electronic and thermal properties of germanene and stanene by first-principles calculations

    NASA Astrophysics Data System (ADS)

    Jomehpour Zaveh, S.; Roknabadi, M. R.; Morshedloo, T.; Modarresi, M.

    2016-03-01

    The electronic, vibrational and thermal properties of germanene and stanene have been investigated based on density functional theory (DFT) and density functional perturbation theory (DFPT). The electronic band structure, total and partial density of states and phonon dispersion spectrum and states are analyzed. The phonon spectrum is positive for all modes in the first Brillouin zone and there is a phonon energy band gap between acoustic and optical modes which is around 50 cm-1 for both structure. The constant-volume specific heats of two structures are calculated by using phonon spectrum and density of states. The spin-orbit coupling (SOC) opens a direct energy band gap at the Dirac point, softens phonon spectrum and decreases phonon group velocity of ZA mode.

  10. Elastic properties of self-supported circular thin copper films calculated from equilibrium thermal vibration.

    PubMed

    Chang, Hsi-Hung; Hwang, Chi-Chuan; Shen, Yue-Ling

    2011-06-01

    Thermomechanical vibration of ultrathin, self-supported copper films due to thermal fluctuations is studied via the molecular dynamics simulation at room temperature. The elastodynamic theory with pre-stress is adopted to extract the physical properties of the films by comparing with the molecular dynamics data. The edge-clamped circular films consist of several atomic layers of fcc copper with the [100] direction normal to the film surface. From the time-history trajectories of atoms and their Fourier frequency spectrums, it was found that the fundamental resonant frequency non-monotonically varies with the film thickness due to the existence of residual stress in the film. Multiple resonant modes are adopted for modulus calculation and residual stress determination. The value of Young's modulus increases with increasing thickness of the film and the residual stress decreases with increasing thickness. Thicker films exhibit less residual stress, indicating the equilibrium distance between copper atoms changes with the film thickness.

  11. MIPROPS - INTERACTIVE FORTRAN PROGRAMS FOR MICROCOMPUTERS TO CALCULATE THE THERMAL PHYSICAL PROPERTIES OF TWELVE FLUIDS

    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.

  12. Molecular structure, vibrational, electronic and thermal properties of 4-vinylcyclohexene by quantum chemical calculations.

    PubMed

    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.

  13. 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.

  14. First-principles calculations of the structural, electronic, optical and thermal properties of the BNxAs1-x alloys

    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.

  15. Calculates Thermal Neutron Scattering Kernel.

    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.

  16. First Principles Calculations of Structural, Electronic, Thermodynamic and Thermal Properties of BaxSr1-xTe Ternary Alloys

    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.

  17. PHYSICOCHEMICAL PROPERTY CALCULATIONS

    EPA Science Inventory

    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...

  18. Harmonic and Anharmonic Properties of Diamond Structure Crystals with Application to the Calculation of the Thermal Expansion of Silicon. Ph.D. Thesis. Final Report

    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.

  19. Local thermal properties of the crust and thermochronometric data - how much can we bias the calculated denudation amount?

    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

  20. 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.

  1. Thermal Properties Measurement Report

    SciTech Connect

    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 U3Si2 (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).

  2. Structural and Thermal Properties of BaTe2O6: Combined Variable-Temperature Synchrotron X-ray Diffraction, Raman Spectroscopy, and ab Initio Calculations.

    PubMed

    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

  3. Electronic, magnetic and thermal properties of Co2CrxFe1-xX (X=Al, Si) Heusler alloys: First-principles calculations

    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.

  4. CONDENSED MATTER: STRUCTURE, THERMAL AND MECHANICAL PROPERTIES: First-principles calculations on the electronic and vibrational properties of β-V2O5

    NASA Astrophysics Data System (ADS)

    Zhou, Bo; Su, Qing; He, De-Yan

    2009-11-01

    Using a first-principles approach based on density functional theory, this paper studies the electronic and dynamical properties of β-V2O5. A smaller band gap and much wider split-off bands have been observed in comparison with α-V2O5. The Raman- and infrared-active modes at the Γ point of the Brillouin zone are evaluated with LO/TO splitting, where the symbol denotes the longitudinal and transverse optical model. The nonresonant Raman spectrum of a β-V2O5 powder sample is also computed, providing benchmark theoretical results for the assignment of the experimental spectrum. The computed spectrum agrees with the available experimental data very well. This calculation helps to gain a better understanding of the transition from α- to β-V2O5.

  5. How Accurately can we Calculate Thermal Systems?

    SciTech Connect

    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.

  6. Thermal conductivity calculation of complex (dusty) plasmas

    SciTech Connect

    Shahzad, Aamir; He Maogang

    2012-08-15

    The thermal conductivity of three-dimensional (3D) strongly coupled complex (dusty) plasmas has been calculated through the improved Evan-Gillan nonequilibrium molecular dynamics (NEMD) algorithm. The extensive NEMD simulations are performed to study the performance of the algorithm and compared the results determined for perturbed heat energy current to the results obtained by equilibrium molecular dynamics (EMD) simulations. The calculations show that the present algorithm gives accurate results with fast convergence and small size effects over a wide range of plasma coupling and screening parameters. The present simulation results are in agreement with part of others NEMD and EMD data in the literature with simulation values generally overpredicting the thermal conductivity by 3%-20%, depending on plasma parameters. It is shown that the homogenous perturbed method can be employed to estimate the thermal conductivity and to understand the fundamental behaviors in 3D complex Yukawa liquids.

  7. A review of reaction rates and thermodynamic and transport properties for the 11-species air model for chemical and thermal nonequilibrium calculations to 30000 K

    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.

  8. THERMAL: A routine designed to calculate neutron thermal scattering

    SciTech Connect

    Cullen, D.E.

    1995-02-24

    THERMAL is designed to calculate neutron thermal scattering that is 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 center of mass 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.

  9. 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.

  10. A review of reaction rates and thermodynamic and transport properties for an 11-species air model for chemical and thermal nonequilibrium calculations to 30000 K

    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.

  11. CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES: First-Principles Calculations of Atomic and Electronic Properties of Tl and In on Si(111)

    NASA Astrophysics Data System (ADS)

    Dai, Xian-Qi; Zhao, Jian-Hua; Sun, Yong-Can; Wei, Shu-Yi; Wei, Guo-Hong

    2010-09-01

    The atomic and electronic structures of Tl and In on Si(111) surfaces are investigated using the first-principles total energy calculations. Total energy optimizations show that the energetically favored structure is 1/3 ML Tl adsorbed at the T4 sites on Si(111) surfaces. The adsorption energy difference of one Tl adatom between (√3 × √3) and (1 × 1) is less than that of each In adatom. The DOS indicates that Tl 6p and Si 3p electrons play a very important role in the formation of the surface states. It is concluded that the bonding of Tl adatoms on Si(111) surfaces is mainly polar covalent, which is weaker than that of In on Si(111). So Tl atom is more easy to be migrated than In atom in the same external electric field and the structures of Tl on Si(111) is prone to switch between (√3 × √3) and (1 × 1).

  12. The calculation of thermophysical properties of nickel plasma

    SciTech Connect

    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.

  13. REACTOR GROUT THERMAL PROPERTIES

    SciTech Connect

    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.

  14. Vesta surface thermal properties map

    USGS Publications Warehouse

    Capria, Maria Teresa; Tosi, F.; De Santis, Maria Cristina; Capaccioni, F.; Ammannito, E.; Frigeri, A.; Zambon, F; Fonte, S.; Palomba, E.; Turrini, D.; Titus, T.N.; Schroder, S.E.; Toplis, M.J.; Liu, J.Y.; Combe, J.-P.; Raymond, C.A.; Russell, C.T.

    2014-01-01

    The first ever regional thermal properties map of Vesta has been derived from the temperatures retrieved by infrared data by the mission Dawn. The low average value of thermal inertia, 30 ± 10 J m−2 s−0.5 K−1, indicates a surface covered by a fine regolith. A range of thermal inertia values suggesting terrains with different physical properties has been determined. The lower thermal inertia of the regions north of the equator suggests that they are covered by an older, more processed surface. A few specific areas have higher than average thermal inertia values, indicative of a more compact material. The highest thermal inertia value has been determined on the Marcia crater, known for its pitted terrain and the presence of hydroxyl in the ejecta. Our results suggest that this type of terrain can be the result of soil compaction following the degassing of a local subsurface reservoir of volatiles.

  15. CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES: Density Functional Calculation of the 0.5ML-Terminated Allyl Mercaptan/Si(100)-(2 × 1) Surface

    NASA Astrophysics Data System (ADS)

    Tang, Chun-Mei; Deng, Kai-Ming; Chen, Xuan; Xiao, Chuan-Yun; Liu, Yu-Zhen; Li, Qun-Xiang

    2009-07-01

    The structural and electronic properties of the 0.5 ML-terminated allyl mercaptan (ALM)/Si(100)-(2 × 1) surface are studied using the density functional method. The calculated absorption energy of the ALM molecule on the 0.5 ML-terminated ALM/Si(100)-(2 × 1) surface is 3.36 eV, implying that adsorption is strongly favorable. The electronic structure calculations show that the ALM/Si(100)-(2 × 1), the clean Si(100)-(2 × 1), and the fully-terminated H/Si(100)-(2 × 1) surfaces have the nature of an indirect band gap semiconductor. The highest occupied molecular orbital is dominated by the ALM, confirming the mechanism proposed by Hossain for its chain reaction.

  16. Structural, mechanical, electronic and thermal properties of KZnF3 and AgZnF3 Perovskites: FP-(L)APW+lo calculations

    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.

  17. Thermal properties of granulated materials.

    NASA Technical Reports Server (NTRS)

    Wechsler, A. E.; Glaser, P. E.; Fountain, J. A.

    1972-01-01

    Review of the thermophysical properties of granular materials or silicates believed to simulate the lunar surface layer. Emphasis is placed on thermal conductivity data and the effects of material and environmental variables on the thermal conductivity. There are three basic mechanisms of heat transfer in particulate materials: conduction by the gas contained in the void spaces between the particles; conduction within the solid particles and across the interparticle contacts; and thermal radiation within the particles, across the void spaces between particle surfaces, and between void spaces themselves. Gas and solid conduction, thermal radiation, and the interaction between conduction and radiation are considered.

  18. 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.

  19. Harmonic phonon theory for calculating thermal conductivity spectrum from first-principles dispersion relations

    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.

  20. 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.

  1. Thermal properties of time machines

    NASA Astrophysics Data System (ADS)

    González-Díaz, Pedro F.

    2012-05-01

    Connections between universes through tunneling space-times could make the multiverse a physical entity able to be observed from our own single universe. In this paper we first study the thermal properties of the static Klein-bottle holes and then consider one of the potentially observable effects from wormholes, ringholes, and nonorientable tunnelings when they are converted into time machines connecting other universes with ours own, that is a randomly varying in space and time thermal radiation which, with an unpredictable cadence, randomly manifested to a far observer as a short, occasional pulse with very high intensity and fluence which would be made of black body phantom or ordinary radiation. We discuss the odds for these bursts of thermal radiation to be eventually observable.

  2. CONDENSED MATTER: STRUCTURE, THERMAL AND MECHANICAL PROPERTIES: Calculating the dielectric anisotropy of nematic liquid crystals: a reinvestigation of the Maier-Meier theory

    NASA Astrophysics Data System (ADS)

    Zhang, Ran; He, Jun; Peng, Zeng-Hui; Xuan, Li

    2009-07-01

    This paper investigates the average dielectric permittivity (bar epsilon) in the Maier-Meier theory for calculating the dielectric anisotropy (Δɛ) of nematic liquid crystals. For the reason that bar epsilon of nematics has the same expression as the dielectric permittivity of the isotropic state, the Onsager equation for isotropic dielectric was used to calculate it. The computed bar epsilon shows reasonable agreement with the results of the numerical methods used in the literature. Molecular parameters, such as the polarizability and its anisotropy, the dipole moment and its angle with the molecular long axis, were taken from semi-empirical quantum chemistry (MOCPAC/AM1) modeling. The calculated values of Δɛ according to the Maier-Meier equation are in good agreement with the experimental results for the investigated compounds having different core structures and polar substituents.

  3. 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.

  4. Thermal Properties of FOX-7

    SciTech Connect

    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.

  5. Method for measuring thermal properties using a long-wavelength infrared thermal image

    DOEpatents

    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.

  6. Thermal property microscopy with frequency domain thermoreflectance.

    PubMed

    Yang, Jia; Maragliano, Carlo; Schmidt, Aaron J

    2013-10-01

    A thermal property microscopy technique based on frequency domain thermoreflectance (FDTR) is presented. In FDTR, a periodically modulated laser locally heats a sample while a second probe beam monitors the surface reflectivity, which is related to the thermal properties of the sample with an analytical model. Here, we extend FDTR into an imaging technique capable of producing micrometer-scale maps of several thermophysical properties simultaneously. Thermal phase images are recorded at multiple frequencies chosen for maximum sensitivity to thermal properties of interest according to a thermal model of the sample. The phase versus frequency curves are then fit point-by-point to obtain quantitative thermal property images of various combinations of thermal properties in multilayer samples, including the in-plane and cross-plane thermal conductivities, heat capacity, thermal interface conductance, and film thickness. An FDTR microscope based on two continuous-wave lasers is described, and a sensitivity analysis of the technique to different thermal properties is carried out. As a demonstration, we image ~3 nm of patterned titanium under 100 nm of gold on a silicon substrate, and simultaneously create maps of the thermal interface conductance and substrate thermal conductivity. Results confirm the potential of our technique for imaging and quantifying thermal properties of buried layers, indicating its utility for mapping thermal properties in integrated circuits.

  7. Thermal property microscopy with frequency domain thermoreflectance

    NASA Astrophysics Data System (ADS)

    Yang, Jia; Maragliano, Carlo; Schmidt, Aaron J.

    2013-10-01

    A thermal property microscopy technique based on frequency domain thermoreflectance (FDTR) is presented. In FDTR, a periodically modulated laser locally heats a sample while a second probe beam monitors the surface reflectivity, which is related to the thermal properties of the sample with an analytical model. Here, we extend FDTR into an imaging technique capable of producing micrometer-scale maps of several thermophysical properties simultaneously. Thermal phase images are recorded at multiple frequencies chosen for maximum sensitivity to thermal properties of interest according to a thermal model of the sample. The phase versus frequency curves are then fit point-by-point to obtain quantitative thermal property images of various combinations of thermal properties in multilayer samples, including the in-plane and cross-plane thermal conductivities, heat capacity, thermal interface conductance, and film thickness. An FDTR microscope based on two continuous-wave lasers is described, and a sensitivity analysis of the technique to different thermal properties is carried out. As a demonstration, we image ˜3 nm of patterned titanium under 100 nm of gold on a silicon substrate, and simultaneously create maps of the thermal interface conductance and substrate thermal conductivity. Results confirm the potential of our technique for imaging and quantifying thermal properties of buried layers, indicating its utility for mapping thermal properties in integrated circuits.

  8. GASP: A computer code for calculating the thermodynamic and transport properties for ten fluids: Parahydrogen, helium, neon, methane, nitrogen, carbon monoxide, oxygen, fluorine, argon, and carbon dioxide. [enthalpy, entropy, thermal conductivity, and specific heat

    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.

  9. Direct-Semidirect Thermal Neutron Capture Calculations

    SciTech Connect

    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.

  10. Probabilistic methods for the calculation of laminate properties

    SciTech Connect

    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.

  11. Determines the Thermal and Optical Properties of Fenestration Systems

    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.

  12. Thermodynamic Properties of Rutile (TiO2) Within the Phonon Calculations

    NASA Astrophysics Data System (ADS)

    Kangarlou, Haleh; Abdollahi, Arash

    2016-11-01

    Full phonon calculations have been performed to estimate the thermal properties of rutile (titanium dioxide). Calculations have been carried out using the pseudo-potential method within the local density approximation. Thermodynamic properties including the thermal expansion, thermal expansion coefficient, heat capacity and entropy were calculated as a function of temperature in the framework of quasi-harmonic approximation. Also, to compare the results with the results of other approaches, we apply Debye-Slater and Debye-Gruneisen approaches with the same parameters for electronic calculations. It is found that the phonon calculations provide more accurate estimates in comparison with the other two models.

  13. Calculation of Phonon Dispersion and Thermal Conductivity in Carbon Nanotubes

    NASA Astrophysics Data System (ADS)

    Varshney, Mayank

    2005-03-01

    Many potential applications of carbon nanotubes in nanoelectronic circuits rely on effective removing of excess heat from the device active area. Heat in carbon nanotubes is mostly carried by acoustic phonons. In this work we have calculated phonon dispersion in carbon nanotubes using atomistic approach. The phonon dispersion was then used to calculate phonon density of states, heat capacitance and thermal conductivity. The thermal conductivity has been determined using the modified Callaway -- Klemens approach, which accounts for the low-dimensional size effects [1]. The results of our calculations are compared with the experimental Raman spectroscopic study of carbon nanotubes and reported values of the thermal conductivity. The authors acknowledge the support of MARCO and its Functional Engineered Nano Architectonics (FENA) Focus Center. [1] A.A. Balandin, Thermal Conductivity of Semiconductor Nanostructures, in Encyclopedia of Nanoscience and Nanotechnology (ASP, Los Angeles, 2004) p. 425.

  14. Thermal Properties of Amorphous Al-Ni-Si Alloy

    SciTech Connect

    Goegebakan, Musa; Okumus, Mustafa

    2007-04-23

    Thermal properties of the amorphous phases in rapidly solidified Al70Ni13Si17 alloy has been investigated by a combination of differential scanning calorimetry DSC. During continuous heating, three exothermic crystallization peaks were observed. Activation energies for the three crystallization peaks were calculated by the Kissinger and Ozawa methods give good agreement. This study describes the thermal properties of rapidly solidified Al70Ni13Si17 amorphous alloy.

  15. Calculation of thermal conductivity, thermal diffusivity and specific heat capacity of sedimentary rocks using petrophysical well logs

    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.

  16. Calculation of tin atomic data and plasma properties.

    SciTech Connect

    Morozov, V.; Tolkach, V.; Hassanein, A.

    2005-08-26

    This report reviews the major methods and techniques we use in generating basic atomic and plasma properties relevant to extreme ultraviolet (EUV) lithography applications. The basis of the work is the calculation of the atomic energy levels, transitions probabilities, and other atomic data by various methods, which differ in accuracy, completeness, and complication. Later on, we calculate the populations of atomic levels and ion states in plasmas by means of the collision-radiation equilibrium (CRE) model. The results of the CRE model are used as input to the thermodynamic functions, such as pressure and temperature from the internal energy and density (equation of state), electric resistance, thermal conduction, and other plasma properties. In addition, optical coefficients, such as emission and absorption coefficients, are generated to resolve a radiation transport equation (RTE). The capabilities of our approach are demonstrated by generating the required atomic and plasma properties for tin ions and plasma within the EUV region near 13.5 nm.

  17. 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.

  18. Coupled Neutron Transport and Thermal Fluids Calculations for the VHTR

    NASA Astrophysics Data System (ADS)

    Connolly, Kevin John; Huning, Alexander J.; Rahnema, Farzad; Garimella, Srinivas

    2014-06-01

    A new multiphysics method is presented for coupled neutronics and thermal fluids calculations in the VHTR. This new method combines the capabilities of two existing solvers: the COMET neutronics solver, and a thermal fluids module designed specifically for the gas-cooled reactor lattice design featured in this next-generation reactor. This paper provides the necessary background on the neutronics and thermal fluids aspects of the new solution strategy and explains the mode of coupling. A test problem is presented in order to prove the efficacy of the new coupled method. Results are given for a whole-core VHTR, including detailed temperature information at the fuel pin level, explicit power calculations of individual pins, and a thermal map of the bulk graphite and coolant temperatures throughout the core. Solutions are determined quickly when compared to other methods which offer the same level of detail and accuracy, and thus justify further research and development of this method in the near future.

  19. Computer program for calculation of complex chemical equilibrium compositions and applications. Supplement 1: Transport properties

    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.

  20. 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.

  1. Point kinetics calculations with fully coupled thermal fluids reactivity feedback

    SciTech Connect

    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)

  2. 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.

  3. The results of near-field thermal and mechanical calculations of thermal loading schemes

    SciTech Connect

    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.

  4. Indication of Melt Sheets on Vesta from Thermal Inertia Calculations

    NASA Astrophysics Data System (ADS)

    Palmer, Eric; Sykes, M. V.; Robert, G.; Li, J.; Dawn VIR Team

    2013-10-01

    We combined data from Dawn Framing Camera (FC) and Visual and Infrared Spectrometer (VIR) to identify possible melt sheets in the Cornelia crater on Vesta. First, we extracted the thermal spectra from four VIR cubes of Cornelia and matched a thermal curve to get a spatially resolved surface temperature for each observation. Second, we used stereophotoclinometry (SPC) to derive high resolution (16 m) topography and surface reflectance using FC images (Gaskell, et al., 2010). We calculated the absorbed thermal flux over the course of a full rotation that also included shadowing. Third, we ran a suite of diurnal 1-D thermal models with thermal inertia values of 21, 50, 100, 200, 357, 715 [J m-2 K-1 s-1/2] for every pixel of the crater. Then, we remapped the results to match the exact location and resolution of the VIR data so we could compare the data sets directly. We fit a thermal inertia value for each pixel using the observed surface temperature and the different model simulations. Finally, we grouped pixels with similar thermal inertia values to define different units. Higher thermal inertia units indicate more coherent rock (less porous) that could be melt sheets (such as on the crater rim) or exposed bedrock (rock ledges in the crater).

  5. Thermal properties of methyltrimethoxysilane aerogel thin films

    NASA Astrophysics Data System (ADS)

    Acquaroli, Leandro N.; Newby, Pascal; Santato, Clara; Peter, Yves-Alain

    2016-10-01

    Aerogels are light and porous solids whose properties, largely determined by their nanostructure, are useful in a wide range of applications, e.g., thermal insulation. In this work, as-deposited and thermally treated air-filled silica aerogel thin films synthesized using the sol-gel method were studied for their thermal properties using the 3-omega technique, at ambient conditions. The thermal conductivity and diffusivity were found to increase as the porosity of the aerogel decreased. Thermally treated films show a clear reduction in thermal conductivity compared with that of as-deposited films, likely due to an increase of porosity. The smallest thermal conductivity and diffusivity found for our aerogels were 0.019 W m-1 K-1 and 9.8 × 10-9 m2 s-1. A model was used to identify the components (solid, gaseous and radiative) of the total thermal conductivity of the aerogel.

  6. 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.

  7. 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.

  8. 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).

  9. 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.

  10. Code System to Calculate Fuel Rod Thermal Performance.

    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

  11. Calculation of the lattice thermal conductivity in granular crystals

    SciTech Connect

    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.

  12. Shale: Measurement of thermal properties

    SciTech Connect

    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.

  13. A comparison of measured and calculated thermal stresses in a hybrid metal matrix composite spar cap element

    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.

  14. 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.

  15. Thermal Properties, Thermal Shock, and Thermal Cycling Behavior of Lanthanum Zirconate-Based Thermal Barrier Coatings

    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.

  16. 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...

  17. 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...

  18. 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.

  19. A direct method to calculate thermal conductivity and its application in solid HMX.

    PubMed

    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.

  20. Thermal property of transparent silver nanowire films

    NASA Astrophysics Data System (ADS)

    Park, J. W.; Shin, D. K.; Ahn, J.; Lee, J. Y.

    2014-01-01

    Through a comparison with transparent polymer composite films, we investigate the thermal property of transparent silver nanowire (AgNW) films that may be employed for heat sink in transparent electronic devices. To fabricate transparent polymer composite films and enhance their thermal property, poly(methyl methacrylate) (PMMA) solution featuring high transparency (∼90%) and thermal emissivity (0.9) is mixed with thermal conductive fillers such as aluminum nitride (AlN) and silicon carbide (SiC). It is observed that the thermal emissivity of the AgNW films is decreased as the sheet resistance is reduced. However, we have found that the AgNW film shows the most excellent heat dissipation property (53.7 °C) while maintaining relatively higher transparency (77.1% at 520 nm), followed by the PMMA:SiC and then PMMA:AlN films.

  1. 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.

  2. Thermal calculations pertaining to experiments in the Yucca Mountain Exploratory Shaft

    SciTech Connect

    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.

  3. Thermal to electricity conversion using thermal magnetic properties

    DOEpatents

    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.

  4. 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.

  5. Thermal characterization and properties of a copper-diamond composite

    SciTech Connect

    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.

  6. Thermal Properties of Structural Materials Used in LWR Vessels

    SciTech Connect

    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.

  7. 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.

  8. 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.

  9. Equilibrium Limit of Boundary Scattering in Carbon Nanostructures: Molecular Dynamics Calculations of Thermal Transport

    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.

  10. Anisotropic thermal transport in Weyl semimetal TaAs: a first principles calculation.

    PubMed

    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

  11. Theoretical analysis of three methods for calculating thermal insulation of clothing from thermal manikin.

    PubMed

    Huang, Jianhua

    2012-07-01

    There are three methods for calculating thermal insulation of clothing measured with a thermal manikin, i.e. the global method, the serial method, and the parallel method. Under the condition of homogeneous clothing insulation, these three methods yield the same insulation values. If the local heat flux is uniform over the manikin body, the global and serial methods provide the same insulation value. In most cases, the serial method gives a higher insulation value than the global method. There is a possibility that the insulation value from the serial method is lower than the value from the global method. The serial method always gives higher insulation value than the parallel method. The insulation value from the parallel method is higher or lower than the value from the global method, depending on the relationship between the heat loss distribution and the surface temperatures. Under the circumstance of uniform surface temperature distribution over the manikin body, the global and parallel methods give the same insulation value. If the constant surface temperature mode is used in the manikin test, the parallel method can be used to calculate the thermal insulation of clothing. If the constant heat flux mode is used in the manikin test, the serial method can be used to calculate the thermal insulation of clothing. The global method should be used for calculating thermal insulation of clothing for all manikin control modes, especially for thermal comfort regulation mode. The global method should be chosen by clothing manufacturers for labelling their products. The serial and parallel methods provide more information with respect to the different parts of clothing.

  12. 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.

  13. Thermal properties of three Fermi pulsars

    NASA Astrophysics Data System (ADS)

    Danilenko, A.; Karpova, A.; Kirichenko, A.; Shibanov, Y.; Shternin, P.; Zharikov, S.; Zyuzin, D.

    2014-07-01

    We analysed thermal properties of the Fermi pulsars J0357+3205, J1741-2054, and J0633+0632 using data from the XMM-Newton and Chandra archives. The X-ray spectra of all three pulsars can be fitted by sum of thermal and power-law components. For J1741-2054, the thermal component is best described by a blackbody model whose normalization suggests that the thermal emission comes from the bulk of the neutron star surface. The effective temperature of 60 eV, which is rather large for a pulsar as old as J1741-2054, makes it similar to the well-studied pulsar B1055-52, one of ``the three musketeers''. The thermal components of PSRs J0357+3205 and J0633+0632 can be equally well described by blackbody or the hydrogen atmosphere models. In the former case the normalizations suggest hot polar cap as thermal emission origin and only upper limits on the neutron stars surface temperatures can be computed. For the hydrogen atmosphere models, the normalizations are in agreement with emission coming from a substantial part of neutron star surface. Thermal properties of the pulsars are confronted with similar data on other isolated neutron stars and predictions of the neutron star cooling theory.

  14. 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.

  15. Thermal properties for the thermal-hydraulics analyses of the BR2 maximum nominal heat flux.

    SciTech Connect

    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.

  16. Surface energy budget and thermal inertia at Gale Crater: Calculations from ground-based measurements

    PubMed Central

    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

  17. Thermal conductivity calculation of bio-aggregates based materials using finite and discrete element methods

    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.

  18. Thermal and thermoelectric properties of graphene.

    PubMed

    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

  19. Thermal transport properties of grey cast irons

    SciTech Connect

    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.

  20. 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.

  1. 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.

  2. A nanostructure thermal property measurement platform.

    SciTech Connect

    Chen, Gang; Sullivan, John Patrick; Huang, Jian Yu; Shaner, Eric Arthur; Martinez, Julio Alberto; Harris, Charles Thomas; Swartzentruber, Brian Shoemaker

    2010-12-01

    Measurements of the electrical and thermal transport properties of one-dimensional nanostructures (e.g., nanotubes and nanowires) typically are obtained without detailed knowledge of the specimen's atomic-scale structure or defects. To address this deficiency we have developed a microfabricated, chip-based characterization platform that enables both transmission electron microscopy (TEM) of atomic structure and defects as well as measurement of the thermal transport properties of individual nanostructures. The platform features a suspended heater line that contacts the center of a suspended nanostructure/nanowire that was placed using in-situ scanning electron microscope nanomanipulators. One key advantage of this platform is that it is possible to measure the thermal conductivity of both halves of the nanostructure (on each side of the central heater), and this feature permits identification of possible changes in thermal conductance along the wire and measurement of the thermal contact resistance. Suspension of the nanostructure across a through-hole enables TEM characterization of the atomic and defect structure (dislocations, stacking faults, etc.) of the test sample. As a model study, we report the use of this platform to measure the thermal conductivity and defect structure of GaN nanowires. The utilization of this platform for the measurements of other nanostructures will also be discussed.

  3. Calculation of the dielectric properties of semiconductors

    NASA Astrophysics Data System (ADS)

    Engel, G. E.; Farid, Behnam

    1992-12-01

    We report on numerical calculations of the dynamical dielectric function in silicon, using a continued-fraction expansion of the polarizability and a recently proposed representation of the inverse dielectric function in terms of plasmonlike excitations. A number of important technical refinements to further improve the computational efficiency of the method are introduced, making the ab initio calculation of the full energy dependence of the dielectric function comparable in cost to calculation of its static value. Physical results include the observation of previously unresolved features in the random-phase approximated dielectric function and its inverse within the framework of density-functional theory in the local-density approximation, which may be accessible to experiment. We discuss the dispersion of plasmon energies in silicon along the Λ and Δ directions and find improved agreement with experiment compared to earlier calculations. We also present quantitative evidence indicating the degree of violation of the Johnson f-sum rule for the dielectric function due to the nonlocality of the one-electron potential used in the underlying band-structure calculations.

  4. THERMAL: A routine designed to calculate neutron thermal scattering. Revision 1

    SciTech Connect

    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.

  5. Elastic, electronic and thermal properties of YSZ from first principles

    NASA Astrophysics Data System (ADS)

    Jin, Lei; Yu, Qinghe; Rauf, Abdul; Zhou, Chungen

    2012-01-01

    First principles calculations were performed to investigate the elastic, electronic and thermal properties of 14% cubic yttria-stabilized zirconia (YSZ) using the pseudo potential plane-wave method within the gradient generalized approximation (GGA) for the exchange and correlation potential. Computed lattice constant parameters are in good agreement with the available experimental results. The three independent elastic constants were computed by means of the stress-strain method, indicating that 14% cubic YSZ is a mechanically stable structure. From the knowledge of the elastic constants, a set of related properties, namely bulk, shear modulus, Young's modulus, sound velocity, Debye temperature, thermal capacity and minimum thermal conductivity are numerically estimated in the frame work of the Voigt-Reuss-Hill approximation for YSZ polycrystalline. The calculated bulk modulus, shear modulus, Young's modulus, sound velocity, Debye temperature, thermal capacity and minimum thermal conductivity are in reasonable agreement with the available experimental and theory data. Density of states, charge density and Mulliken population analysis show that the 14% cubic YSZ is covalent and possess ionic character.

  6. Novel thermal properties of nanostructured materials.

    SciTech Connect

    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.

  7. Calculated fission properties of the heaviest elements

    SciTech Connect

    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.

  8. 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.

  9. Calculating the acoustical properties of fabric constructions

    NASA Astrophysics Data System (ADS)

    Byrne, K. P.

    1988-06-01

    Architects are using fabric structures more frequently, not only because of the aesthetic appeal of such structures, but also because of their low initial and operational costs. A common application of fabric structures is in community buildings such as shopping malls and recreation centres. Fabric structures are also now used in industrial noise control applications. The constructions used in fabric structures incorporate one or more porous or impervious fabric sheets which may carry high in-plane tensions. Sometimes layers of porous materials may also be included. The acoustical performance of a fabric construction is usually adequately described by the diffuse field sound absorption cofficient, α (Δf), and the diffuse field sound reduction index, R(Δf), in frequency bands. A procedure for calculating these quantities is described. For this procedure, a fabric sheet is characterized by its mass per unit area, flexural stiffness, flexural loss factor, specific flow resistance, and the magnitudes and directions of the principal biaxial in-plane tensions. A porous layer is characterized by its thickness, flow resistivity, and position relative to the fabric sheets. The first part of the calculation procedure is concerned with finding the sound reflection and transmission coefficients for a plane wave of given frequency and direction. These calculations are based on the successive application of two types of formulae. The first type of formulae relate the surface or wave impedances across the fabric sheets and the porous layers or air spaces between them, and the second type relate the acoustic pressures across these elements. The second part of the calculation procedure involves integrating the frequency and direction dependent plane wave coefficients to give the diffuse field coefficients. The results of the application of the procedure to some representative situations are given and are compared with experimental results.

  10. Optimization of Norbornadiene Compounds for Solar Thermal Storage by First-Principles Calculations.

    PubMed

    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.

  11. Optimization of Norbornadiene Compounds for Solar Thermal Storage by First-Principles Calculations.

    PubMed

    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

  12. Thermal and thermomechanical calculations of deep-rock nuclear waste disposal with the enhanced SANGRE code

    SciTech Connect

    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.

  13. Renormalization-group calculation of excitation properties for impurity models

    NASA Astrophysics Data System (ADS)

    Yoshida, M.; Whitaker, M. A.; Oliveira, L. N.

    1990-05-01

    The renormalization-group method developed by Wilson to calculate thermodynamical properties of dilute magnetic alloys is generalized to allow the calculation of dynamical properties of many-body impurity Hamiltonians. As a simple illustration, the impurity spectral density for the resonant-level model (i.e., the U=0 Anderson model) is computed. As a second illustration, for the same model, the longitudinal relaxation rate for a nuclear spin coupled to the impurity is calculated as a function of temperature.

  14. Thermal properties of methane gas hydrates

    USGS Publications Warehouse

    Waite, William F.

    2007-01-01

    Gas hydrates are crystalline solids in which molecules of a “guest” species occupy and stabilize cages formed by water molecules. Similar to ice in appearance (fig. 1), gas hydrates are stable at high pressures and temperatures above freezing (0°C). Methane is the most common naturally occurring hydrate guest species. Methane hydrates, also called simply “gas hydrates,” are extremely concentrated stores of methane and are found in shallow permafrost and continental margin sediments worldwide. Brought to sea-level conditions, methane hydrate breaks down and releases up to 160 times its own volume in methane gas. The methane stored in gas hydrates is of interest and concern to policy makers as a potential alternative energy resource and as a potent greenhouse gas that could be released from sediments to the atmosphere and ocean during global warming. In continental margin settings, methane release from gas hydrates also is a potential geohazard and could cause submarine landslides that endanger offshore infrastructure. Gas hydrate stability is sensitive to temperature changes. To understand methane release from gas hydrate, the U.S. Geological Survey (USGS) conducted a laboratory investigation of pure methane hydrate thermal properties at conditions relevant to accumulations of naturally occurring methane hydrate. Prior to this work, thermal properties for gas hydrates generally were measured on analog systems such as ice and non-methane hydrates or at temperatures below freezing; these conditions limit direct comparisons to methane hydrates in marine and permafrost sediment. Three thermal properties, defined succinctly by Briaud and Chaouch (1997), are estimated from the experiments described here: - Thermal conductivity, λ: if λ is high, heat travels easily through the material. - Thermal diffusivity, κ: if κ is high, it takes little time for the temperature to rise in the material. - Specific heat, cp: if cp is high, it takes a great deal of heat to

  15. 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.

  16. Adsorption properties of thermally sputtered calcein film

    NASA Astrophysics Data System (ADS)

    Kruglenko, I.; Burlachenko, J.; Kravchenko, S.; Savchenko, A.; Slabkovska, M.; Shirshov, Yu.

    2014-05-01

    High humidity environments are often found in such areas as biotechnology, food chemistry, plant physiology etc. The controlling of parameters of such ambiences is vitally important. Thermally deposited calcein films have extremely high adsorptivity at exposure to water vapor of high concentration. This feature makes calcein a promising material for humidity sensing applications. The aim of this work is to explain high sensitivity and selectivity of calcein film to high humidity. Quartz crystal microbalance sensor, AFM and ellipsometry were used for calcein film characterization and adsorption properties investigation. The proposed model takes into account both the molecular properties of calcein (the presence of several functional groups capable of forming hydrogen bonds, and their arrangement) and the features of structure of thermally deposited calcein film (film restructuring due to the switching of bonds "calcein-calcein" to "calcein-water" in the course of water adsorption).

  17. 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.

  18. 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.

  19. 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.

  20. Tables for simplifying calculations of activities produced by thermal neutrons

    USGS Publications Warehouse

    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.

  1. 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.

  2. 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.

  3. 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.

  4. Post-test thermal calculations and data analyses for the Spent Fuel Test, Climax

    SciTech Connect

    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.

  5. 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.

  6. Tabulated In-Drift Geometric and Thermal Properties Used In Drift-Scale Models for TSPA-SR

    SciTech Connect

    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.

  7. 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.

  8. Sensing fuel properties with thermal microsensors

    NASA Astrophysics Data System (ADS)

    Bonne, Ulrich

    1996-05-01

    We report on measurements of combustion-relevant fuel properties for on-line, feedforward control with small, rugged and fully compensated microsensor-based systems. Such silicon microstructure sensor systems have been demonstrated to determine gaseous and liquid fuel properties such as stoichiometric oxygen demand, octane number, heating value, density and other properties of interest. The measurement approach consists of a three-step process: (1) Measurement of changes in electrical quantities when the sensing elements come in contact with the fluid, (2) Conversion of these quantities into primary sensor outputs, yi, such as thermal conductivity, specific heat, temperature and pressure, and (3) Correlation between these and the properties of interest, Y(yi). By coupling this property sensor to an equally rugged and small thermal flow microsensor, millisecond-range response time signals of mass or volume flow, or stoichiometric oxygen demand rate are provided for feed-forward control, without exposing any sensor to harsh exhaust gas environments. Having presented results with gaseous fuels elsewhere, we update these here but concentrate on the determination of octane and cetane number of liquid fuels. Analysis results show that the correlations between these combustion performance properties and physical fuel properties are as good as the ones between octane and critical compression ratio or between cetane and ignition delay. However, all those correlations appear to be limited presently by the accuracy or at least consistency of available data, which are needed for calibration of the sensor system. In checking the temperature dependence of one of the correlations for octane, we found the system output to shift by 15% when using hexadecane as a reference fuel, but only by 1% with iso-octane as reference, for a 10 degree(s)C shift in temperature.

  9. 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...

  10. 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).

  11. 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).

  12. The thermal properties of beeswaxes: unexpected findings.

    PubMed

    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.

  13. 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.

  14. Thermal calculations pertaining to a proposed Yucca Mountain nuclear waste repository

    SciTech Connect

    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.

  15. 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... PROGRAMS (CONTINUED) REGULATION OF FUELS AND FUEL ADDITIVES Reformulated Gasoline § 80.66 Calculation of reformulated gasoline properties. (a) All volume measurements required by these regulations shall...

  16. 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... PROGRAMS (CONTINUED) REGULATION OF FUELS AND FUEL ADDITIVES Reformulated Gasoline § 80.66 Calculation of reformulated gasoline properties. (a) All volume measurements required by these regulations shall...

  17. 40 CFR 80.66 - Calculation of reformulated gasoline properties.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 17 2014-07-01 2014-07-01 false Calculation of reformulated gasoline... PROGRAMS (CONTINUED) REGULATION OF FUELS AND FUEL ADDITIVES Reformulated Gasoline § 80.66 Calculation of reformulated gasoline properties. (a) All volume measurements required by these regulations shall...

  18. Isotope Production Facility Conceptual Thermal-Hydraulic Design Review and Scoping Calculations

    SciTech Connect

    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.

  19. Calculation of utmost parameters of active vision system based on nonscanning thermal imager

    NASA Astrophysics Data System (ADS)

    Sviridov, A. N.

    2003-09-01

    An active vision system (AVS) based on a non scanning thermal imager (TI) and CO2 - quantum amplifier of the image is offered. AVS mathematical model within which investigation of utmost signal / noise values and other system parameters depending on the distances to the scene - the area of observation (AO), an illumination impulse energy (W), an amplification factor (K) of a quantum amplifier, objective lens characteristics, spectral band width of a cooled filter of the thermal imager as well as object and scene characteristics is developed. Calculations were carried out for the following possible operating modes of a discussed vision system: - an active mode of a thermal imager with a cooled wideband filter; an active mode of a thermal imager with a cooled narrowband filter; - passive mode (W = 0, K = 1) of a thermal imager with a cooled wideband filter. As a result of carried out researches the opportunity and expediency of designing AVS, having a nonscanning thermal imager, impulse CO2 - quantum image amplifier and impulse CO2 - illumination laser are shown. It is shown that AVS have advantages over thermal imaging at observation of objects, temperature and reflection factors of which differ slightly from similar parameters of the scene. AVS depending on the W-K product can detect at a distance of up to 3000..5000m practically any local changes (you are interested in ) of a reflection factor. AVS not replacing the thermal imaging allow to receive additional information about observation objects. The images obtained with the help of AVS are more natural and more easy identified than thermal images received at the expense of the object own radiation. For quantitative determination of utmost values of AVS sensitivity it is offered to introduce a new parameter - NERD - 'radiation nose equivalent reflection factors difference'. IR active vision systems of vision, as well as a human vision and vision systems in the near IR - range on the basis image intensifiers

  20. 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.

  1. Heat equation inversion framework for average SAR calculation from magnetic resonance thermal imaging.

    PubMed

    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

  2. Thermal and rheological properties of breadfruit starch.

    PubMed

    Wang, Xueyu; Chen, Ling; Li, Xiaoxi; Xie, Fengwei; Liu, Hongshen; Yu, Long

    2011-01-01

    The thermal and rheological properties of breadfruit starch were studied using DSC and 2 different rheometers. It was found that the gelatinization temperature of starch with excess moisture content (>70%) was at approximately 75 °C. A new endotherm was detected at about 173 °C when the moisture content was lower than required for full gelatinization of the starch. A detailed examination revealed that this endotherm represented the melting of amylose-lipid complexes. Breadfruit starch paste exhibited shear-thinning fluid characteristics, and good thermal and pH stability. The setback viscosity of the breadfruit starch was lower than that of potato and corn starches. The rheological properties of the breadfruit starch paste was well described by the Herschel-Bulkley model at a shear rate of 0 to 100 s(-1), where R(2) is greater than 0.95, and it behaved like a yield-pseudoplastic fluid. Both the storage modulus and loss modulus of the paste initially increased sharply, then dropped after reaching the gelatinization peak. Breadfruit starch gel showed both flexibility and viscosity. Suspension with 6% starch content exhibited very weak gel rigidity; however, this increased significantly at starch contents above 20%.

  3. 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.

  4. 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.

  5. Thermal properties of hemp fibre non-woven materials

    NASA Astrophysics Data System (ADS)

    Freivalde, Liga; Kukle, Silvija; Russell, Stephen

    2013-12-01

    This review considers the thermal properties analysis of hemp fiber non-woven materials made by three different manufacturing technologies - thermal bonding, needle-punching and hydro-entanglement. For non-wovens development two hemp fibers cultivars grown in Latvia were used - Purini and Bialobrzeskie. Thermal resistance, conductivity and the effects of several parameters on thermal performance are revised.

  6. Ultrathin GaN nanowires: Electronic, thermal, and thermoelectric properties

    NASA Astrophysics Data System (ADS)

    Davoody, A. H.; Ramayya, E. B.; Maurer, L. N.; Knezevic, I.

    2014-03-01

    We present a comprehensive computational study of the electronic, thermal, and thermoelectric (TE) properties of gallium nitride nanowires (NWs) over a wide range of thicknesses (3-9 nm), doping densities (1018-1020 cm-3), and temperatures (300-1000 K). We calculate the low-field electron mobility based on ensemble Monte Carlo transport simulation coupled with a self-consistent solution of the Poisson and Schrödinger equations. We use the relaxation-time approximation and a Poisson-Schrödinger solver to calculate the electron Seebeck coefficient and thermal conductivity. Lattice thermal conductivity is calculated using a phonon ensemble Monte Carlo simulation, with a real-space rough surface described by a Gaussian autocorrelation function. Throughout the temperature range, the Seebeck coefficient increases while the lattice thermal conductivity decreases with decreasing wire cross section, both boding well for TE applications of thin GaN NWs. However, at room temperature these benefits are eventually overcome by the detrimental effect of surface roughness scattering on the electron mobility in very thin NWs. The highest room-temperature ZT of 0.2 is achieved for 4-nm-thick NWs, while further downscaling degrades it. In contrast, at 1000 K, the electron mobility varies weakly with the NW thickness owing to the dominance of polar optical phonon scattering and multiple subbands contributing to transport, so ZT increases with increasing confinement, and reaches 0.8 for optimally doped 3-nm-thick NWs. The ZT of GaN NWs increases with increasing temperature beyond 1000 K, which further emphasizes their suitability for high-temperature TE applications.

  7. Temperature-dependent thermal properties of supported MoS2 monolayers.

    PubMed

    Taube, Andrzej; Judek, Jarosław; Łapińska, Anna; Zdrojek, Mariusz

    2015-03-11

    Thermal properties can substantially affect the operation of various electronics and optoelectronics devices based on two-dimensional materials. In this work, we describe our investigation of temperature-dependent thermal conductivity and interfacial thermal conductance of molybdenum disulfide monolayers supported on SiO2/Si substrates, using Raman spectroscopy. We observed that the calculated thermal conductivity (κ) and interfacial thermal conductance (g) decreased with increasing temperature from 62.2 W m(-1) K(-1) and 1.94 MW m(-2) K(-1) at 300 K to 7.45 W m(-1) K(-1) and 1.25 MW m(-2) K(-1) at 450 K, respectively.

  8. Ballistic phonon thermal conductance in graphene nano-ribbon: First-principles calculations

    SciTech Connect

    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.

  9. 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.

  10. Simplifying the calculation of light scattering properties for black carbon fractal aggregates

    NASA Astrophysics Data System (ADS)

    Smith, A. J. A.; Grainger, R. G.

    2014-08-01

    Black carbon fractal aggregates have complicated shapes that make the calculation of their optical properties particularly computationally expensive. Here, a method is presented to estimate fractal aggregate light scattering properties by optimising simplified models to full light scattering calculations. It is found that there are no possible spherical models (at any size or refractive index) that well represent the light scattering in the visible or near-thermal infrared. As such, parameterisations of the light scattering as a function of the number of aggregate particles is presented as the most pragmatic choice for modelling distributions of black carbon when the large computational overheads of rigorous scattering calculations cannot be justified. This parameterisation can be analytically integrated to provide light scattering properties for lognormal distributions of black carbon fractal aggregates and return extinction cross sections with 0.1% accuracy for typical black carbon size distributions. Scattering cross sections and the asymmetry parameter can be obtained to within 3%.

  11. Simplifying the calculation of light scattering properties for black carbon fractal aggregates

    NASA Astrophysics Data System (ADS)

    Smith, A. J. A.; Grainger, R. G.

    2014-02-01

    Black carbon fractal aggregates have complicated shapes that make the calculation of their optical properties particularly computationally expensive. Here, a method is presented to estimate fractal aggregate light scattering properties by optimising simplified models to full light scattering calculations. It is found that there are no possible spherical models (at any size or refractive index) that well represent the light scattering in the visible, or near-thermal infrared. As such, parameterisations of the light scattering as a function of the number of aggregate particles is presented as the most pragmatic choice for modelling distributions of black carbon when the large computational overheads of rigorous scattering calculations cannot be justified. This parameterisation can be analytically integrated to provide light scattering properties for log-normal distributions of black carbon fractal aggregates and return extinction cross-sections with 0.1% accuracy for typical black carbon size distributions. Scattering cross-sections and the asymmetry parameter can be obtained to within 3%.

  12. Superconducting properties of Mo3Os, Mo3Pt, Mo3Ir from first principle calculations

    NASA Astrophysics Data System (ADS)

    Subhashree, G.; Sankar, S.; Krithiga, R.

    2014-12-01

    Self-consistent first principle calculations were carried out to investigate the structural, electronic, thermal and superconducting properties of Mo3X (X = Os, Ir, Pt) compounds of A15 phase that are studied by using the tight-binding linear muffin-tin orbital method. The E and k convergence have been checked to analyze the ground state properties. The band structure and DOS histograms are plotted from the calculated equilibrium lattice parameter. The bulk modulus (BB), Debye temperature (θD), density of states (N(EF)), electron-phonon coupling constant (λ), superconducting transition temperature (Tc) and electronic specific heat coefficient (γ) have been calculated from the electronic band structure results. The calculated values have been compared with the available experimental results of literature.

  13. 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.

  14. 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.

  15. Analytic method for calculating properties of random walks on networks

    NASA Technical Reports Server (NTRS)

    Goldhirsch, I.; Gefen, Y.

    1986-01-01

    A method for calculating the properties of discrete random walks on networks is presented. The method divides complex networks into simpler units whose contribution to the mean first-passage time is calculated. The simplified network is then further iterated. The method is demonstrated by calculating mean first-passage times on a segment, a segment with a single dangling bond, a segment with many dangling bonds, and a looplike structure. The results are analyzed and related to the applicability of the Einstein relation between conductance and diffusion.

  16. [Thermal spectral property of prism in hyper spectral imager].

    PubMed

    Liang, Jiu-Sheng; Wu, Qing-Wen; Li, Ze-Xue; Chen, Li-Heng; Guo, Liang

    2010-06-01

    Prism is one of the most key parts in the hyper spectral imager (HSI). Consequently, to set thermal control target and make thermal control design, the thermal spectral property of prism in the HSI was studied. The working principle of the HSI and the definition of its thermal spectral property were introduced. The working environment of prism and its thermal effect were analyzed; also the study contents and technical route of the prism's thermal spectral property were discussed. The effects of different uniform temperature field on deflexion angle and angular dispersion of the prism in the HSI were deduced, and the changes in displacement of the spectra and the spectral bandwidth under different uniform temperature were obtained. For one instance, the thermal spectral property of the K9 prism and the fused silica prism were compared based on FEM and combined experiments, furthermore, its thermal control target was ascertained and a thermal spectral property test was carried out to validate the rationality of the thermal spectral property analysis. The results of analysis indicated that the changes in spectral bandwidth and spectrum resolution brought by thermal distortions can be ignored according to current fixing mode, and the displacement of the spectra is mainly determined by thermal coefficient of material refractive index; because of it's the lower thermal coefficient of material refractive index, the displacement of the spectra of the K9 prism is smaller under the same temperature changes; the material deflexion changes (dn/dlambda) of prism are not sensitive to the temperature, so the changes in spectral bandwidth caused by them are not obvious. And the results of test proved that the studied method of thermal spectral property is reasonable and essential, and the results are authentic and credible. So it can provide some guidance for setting thermal control target and optimizing thermal control design. PMID:20707180

  17. Thermal Analysis Investigation of Dapoxetine and Vardenafil Hydrochlorides using Molecular Orbital Calculations

    PubMed Central

    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

  18. Calculation of the transport and relaxation properties of dilute water vapor

    NASA Astrophysics Data System (ADS)

    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.

  19. 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.

  20. Calculation of petrophysical properties for Mishrif carbonate reservoir

    NASA Astrophysics Data System (ADS)

    Kadhim, Fadhil Sarhan; Samsuri, Ariffin; Idris, Ahmad Kamal

    2014-10-01

    The accurate calculations of petrophysical properties in carbonate reservoirs are the most challenging aspects of well log analysis. Many equations have been developed over the years based on known physical principles or on empirically derived relationships, which are used to calculate carbonate rock petrophysical properties. Carbonate reservoirs in the Middle East are very heterogeneous in terms of rock types. Therefore the reservoir should be split into layers on the basis of the dominant rock type in order to define average values and trends of petrophysical parameters in the reservoir rock. The saturation exponent (n) and cementation exponent (m) are calculated from well log data using Pickett method. The study made across the Mishrif carbonate formation, which is the shallowest formation of the hydrocarbon bearing zone in the NS oil field in the Middle East. Results show that the average formation water resistivity (Rw= 0.0243), average mud filtrate resistivity (Rmf= 0.199), Irreducible Water Saturation (Swi=0. 18), and Archie's parameters (m=1. 78, n= 2, and a=1). While porosity, true resistivity, and water saturation values with depth of formation were calculated by using Interactive Petrophysics software (IP V3.5, 2008). The computer process interpretation (CPI) illustrates that the shale member splits the Mishrif formation into two parts; Upper and Lower Mishrif. This study is a step to investigate petrophysical properties, which used to calculate water saturation that should use to estimate original oil in place and detected the perforation zones.

  1. 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.

  2. Thermodynamic properties of CexTh1-xO2 solid solution from first-principles calculations

    SciTech Connect

    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.

  3. Thermodynamic properties of CexTh1-xO2 solid solution from first-principles calculations

    SciTech Connect

    Xiao, Haiyan; Zhang, Yanwen; Weber, William J

    2013-01-01

    A systematic study based on first-principles calculations along with the quasi-harmonic approximation has been conducted to calculate the thermodynamic properties of the CexTh1-xO2 solid solution. The predicted density, thermal expansion coefficients, heat capacity and thermal conductivity for the CexTh1-xO2 solid solution all agree well with 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 CexTh1-xO2 (0thermal conductivity than the ThO2 and CeO2 end members. Our calculations indicate a strong effect of Ce concentration on the thermodynamic properties of the CexTh1-xO2 solid solution.

  4. Thermal properties of PZT95/5(1.8Nb) and PSZT ceramics.

    SciTech Connect

    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.

  5. Vibrational and Thermal Properties of β-HMX and TATB from Dispersion Corrected Density Functional Theory

    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.

  6. Thermal properties of typical chernozems in Kursk Oblast

    NASA Astrophysics Data System (ADS)

    Arkhangel'skaya, T. A.; Velichenko, M. V.; Tikhonravova, P. I.

    2016-10-01

    Thermal diffusivity and heat capacity of virgin and plowed heavy loamy typical chernozems of Kursk oblast were studied. Thermal diffusivity was determined in the course of step-by-step drying of the initially capillary-saturated samples to the air-dry state. Specific heat capacity was determined for absolutely dry samples. Volumetric heat capacity was calculated according to the de Vries equation. Thermal diffusivity varied within the ranges of (1.15-3.46) × 10-7 m2/s in the Ap horizon, (1.14-3.35) × 10-7 m2/s in the A1 horizon, (1.49-3.70) × 10-7 m2/s in the AB horizon, (1.49-3.91) × 10-7 m2/s in the B1 horizon, and (1.60-3.80) × 10-7 m2/s in the Bca horizon. The thermal diffusivity vs. water content dependencies had distinct maximums and were flattened in the range of low water contents. The maximums were most pronounced for the mineral B1 and Bca horizons; for the A1 and Ap horizons, the curves were rather S-shaped. Volumetric heat capacity of the air-dry soils varied from 0.96 J/(cm3 K) in the A1 horizon to 1.31 J/(cm3 K) in the Bca horizon; in the state of capillary saturation, it varied from 2.79 J/(cm3 K) in the A1 horizon to 3.28 J/(cm3 K) in the Bca horizon. Thermal properties of topsoil horizons were higher in the plowed chernozem compared with the virgin chernozem, which is explained by an increase in the bulk density and a decrease in the organic matter content in the plowed soil.

  7. First principles calculation of thermal expansion coefficients of pure and Cr doped α-alumina crystals

    NASA Astrophysics Data System (ADS)

    Tohei, Tetsuya; Watanabe, Yuito; Lee, Hak-Sung; Ikuhara, Yuichi

    2016-10-01

    We have performed theoretical analysis of thermal expansion behavior of alumina crystals under finite temperature based on first principles phonon state calculations. Liner thermal expansion coefficients of a pure α-alumina crystal have been evaluated based on quasi-harmonic approximation including crystalline anisotropy. The Cr doping effect on the alumina crystal has also been examined and found that the doping can cause a noticeable change on the thermal expansion coefficient. The present results demonstrate that the first principles theoretical approach can be helpful for reproducing or predicting thermal expansion behaviors including dopant effects, which may pave a way for possible control of thermal expansion of materials by doping or alloying.

  8. 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.

  9. 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.

  10. Calculation of thermal expansion coefficient of glasses based on topological constraint theory

    NASA Astrophysics Data System (ADS)

    Zeng, Huidan; Ye, Feng; Li, Xiang; Wang, Ling; Yang, Bin; Chen, Jianding; Zhang, Xianghua; Sun, Luyi

    2016-10-01

    In this work, the thermal expansion behavior and the structure configuration evolution of glasses were studied. Degree of freedom based on the topological constraint theory is correlated with configuration evolution; considering the chemical composition and the configuration change, the analytical equation for calculating the thermal expansion coefficient of glasses from degree of freedom was derived. The thermal expansion of typical silicate and chalcogenide glasses was examined by calculating their thermal expansion coefficients (TEC) using the approach stated above. The results showed that this approach was energetically favorable for glass materials and revealed the corresponding underlying essence from viewpoint of configuration entropy. This work establishes a configuration-based methodology to calculate the thermal expansion coefficient of glasses that, lack periodic order.

  11. LDA+ U calculation of structural and thermodynamic properties of Ce2O3

    NASA Astrophysics Data System (ADS)

    Zhu, Bo; Cheng, Yan; Niu, Zhen-Wei; Zhou, Meng; Gong, Min

    2014-08-01

    We investigated the structure and thermodynamic properties of the hexagonal Ce2O3 by using LDA+ U scheme in the frame of density functional theory (DFT), together with the quasi-harmonic Debye model. The obtained lattice constants, bulk modulus, and the insulating gap agree well with the available experimental data. We successfully yielded the temperature dependence of bulk modulus, volume, thermal expansion coefficient, Debye temperature, specific heat as well as the entropy at different U values. It is found that the introduction of the U value cannot only correct the calculation of the structure but also improve the accurate description of the thermodynamic properties of Ce2O3. When U = 6 eV the calculated volume (538 Bohr3) at 300 K agrees well with the experimental value (536 Bohr3). The calculated entropy curve becomes more and more close to the experimental curve with the increasing U value.

  12. Thermal exfoliation of stoichiometric single-layer silica from the stishovite phase: insight from first-principles calculations

    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

  13. Thermodynamic and mechanical properties of TiC from ab initio calculation

    SciTech Connect

    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.

  14. 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.

  15. 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.

  16. First principles calculation of thermo-mechanical properties of thoria using Quantum ESPRESSO

    NASA Astrophysics Data System (ADS)

    Malakkal, Linu; Szpunar, Barbara; Zuniga, Juan Carlos; Siripurapu, Ravi Kiran; Szpunar, Jerzy A.

    2016-05-01

    In this work, we have used Quantum ESPRESSO (QE), an open source first principles code, based on density-functional theory, plane waves, and pseudopotentials, along with quasi-harmonic approximation (QHA) to calculate the thermo-mechanical properties of thorium dioxide (ThO2). Using Python programming language, our group developed qe-nipy-advanced, an interface to QE, which can evaluate the structural and thermo-mechanical properties of materials. We predicted the phonon contribution to thermal conductivity (kL) using the Slack model. We performed the calculations within local density approximation (LDA) and generalized gradient approximation (GGA) with the recently proposed version for solids (PBEsol). We employed a Monkhorst-Pack 5 × 5 × 5 k-points mesh in reciprocal space with a plane wave cut-off energy of 150 Ry to obtain the convergence of the structure. We calculated the dynamical matrices of the lattice on a 4 × 4 × 4 mesh. We have predicted the heat capacity, thermal expansion and the phonon contribution to thermal conductivity, as a function of temperature up to 1400K, and compared them with the previous work and known experimental results.

  17. Calculating electron beam properties in an ionized benzene channel

    SciTech Connect

    Goosman, D.R.

    1986-08-01

    We have derived formulas for the equilibrium-beam radius and other properties of an electron beam propagating in an ionized benzene channel. These formulas have been determined for two special cases. The first was for Gaussian spatial profiles for both the electron and laser beams. We obtained an analytical result for the equilibrium-beam radius, even though we included both KrF laser-induced and collisional sources of ionization of different sizes. The second case we considered was for laser and electron beams with flat radial profiles. These calculations were performed to determine if a laser-guided electron beam could reduce the focal size of an electron accelerator. We also developed a personal-computer spreadsheet program that receives 10 inputs and calculates 26 dependent quantities relating to the beam and ionization properties.

  18. Predicting the properties of the lead alloys from DFT calculations

    SciTech Connect

    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.

  19. 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.

  20. Polarizing properties of molecular ensembles: new approaches to calculations

    NASA Astrophysics Data System (ADS)

    Bokarev, Andrey N.; Plastun, Inna L.

    2016-04-01

    Polarizing properties of molecular ensembles with different structures are investigated by numerical simulation. Carbon nanotubes with zigzag configuration and nucleobases are considered. By numerical simulation total polarizability is investigated for different structures of molecules ensembles. New semi-analytical procedure for calculation of total polarizability for ensembles with different configuration is offered and tested by its application to ensembles which contain single-wall carbon nanotubes and nucleobases.

  1. Calculated optical properties of thorium, protactinium, and uranium metals

    SciTech Connect

    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.}

  2. 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).

  3. Structural, optical and thermal properties of silver colloidal nanoparticles

    NASA Astrophysics Data System (ADS)

    Naderi, S.; Ghaderi, A.; Solaymani, S.; Golzan, M. M.

    2012-05-01

    In this paper, colloidal silver nanoparticles were prepared by chemical reduction of AgNO3 and pure Sn in a new and simple method. The type of crystallite lattice and the size of nanopowders were estimated by X-Ray Diffraction (XRD) analysis. The geometric, heterogeneous and mixing structure of synthesized nanopowders were studied by Scanning Electron Microscopy (SEM). Optical properties such as plasmon absorption and frequency of soluble colloidal nanopowders in two solutions of distilled water and oil were investigated by UV-Visible spectroscopy, which was developed to calculate the absorbance spectra of nanoparticles solution containing a size distribution of particles using the Mie theory. Dipole and quadrupole plasmons related to molecular structure of water and oil were found by absorbance spectra. Also, Differential Scanning Calorimetry (DSC) analysis was used for determining the thermal behavior, endothermic and exothermic peaks of Ag nanopowder.

  4. 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.

  5. Mechanical properties of thermal protection system materials.

    SciTech Connect

    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.

  6. Membrane protein properties revealed through data-rich electrostatics calculations

    PubMed Central

    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

  7. 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%.

  8. Review of thermal-hydraulic calculations for Calvert Cliffs and H. B. Robinson PTS study. [Pressurized thermal shock

    SciTech Connect

    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.

  9. 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

  10. 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.

  11. Synthesis and thermal properties of new bionanofluids containing gold nanoparticles

    NASA Astrophysics Data System (ADS)

    Jiménez-Pérez, J. L.; López Gamboa, G.; Gutiérrez Fuentes, R.; Sánchez Ramírez, J. F.; Correa Pacheco, Z. N.; López-y-López, V. E.; Tepech-Carrillo, L.

    2016-10-01

    New bionanofluids containing Au nanoparticles with different concentrations were prepared by chemical reduction method. The nanoparticles were mixed with biodiesel from soybean prepared using alkaline catalysts. Thermal properties of biodiesel containing Au nanoparticles with different volume percentage concentrations were measured by mismatched dual-beam mode thermal lens technique in order to measure the effect of the presence of nanoparticles ( φ = 13.3 nm) on the bionanofluids thermal diffusivity. The characteristic time constant of the transient thermal lens was estimated by fitting the experimental data to the theoretical expression for transient thermal lens. The thermal diffusivity of the bionanofluids (biodiesel containing Au nanoparticles) seems to be strongly dependent on the presence of nanoparticles. It was observed an increase in the thermal diffusivity when volume percentage of nanoparticles increased. A possible explanation for such high thermal diffusivity of the biodiesel with Au nanoparticles is given. UV-Vis spectroscopy and TEM microscopy techniques were used to characterize the bionanofluids.

  12. Molecular dynamics calculation of the thermal conductivity coefficient of single-layer and multilayer graphene sheets

    NASA Astrophysics Data System (ADS)

    Selezenev, A. A.; Aleinikov, A. Yu.; Ganchuk, N. S.; Ganchuk, S. N.; Jones, R. E.; Zimmerman, J. A.

    2013-04-01

    The thermal conductivity coefficients of single-layer and multilayer graphene sheets have been calculated using the molecular dynamics simulation. Calculations have been performed for graphene sheets with lengths in the range 20-130 nm and at average temperatures in the range 230-630 K. The results obtained have been compared with the experimental data and results of calculations carried out in other works.

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. Analytical Fractal Model for Calculating Effective Thermal Conductivity of the Fibrous Porous Materials.

    PubMed

    Kan, An-Kang; Cao, Dan; Zhang, Xue-Lai

    2015-04-01

    Accurately predicting the effective thermal conductivity of the fibrous materials is highly desirable but remains to be a challenging work. In this paper, the microstructure of the porous fiber materials is analyzed, approximated and modeled on basis of the statistical self-similarity of fractal theory. A fractal model is presented to accurately calculate the effective thermal conductivity of fibrous porous materials. Taking the two-phase heat transfer effect into account, the existing statistical microscopic geometrical characteristics are analyzed and the Hertzian Contact solution is introduced to calculate the thermal resistance of contact points. Using the fractal method, the impacts of various factors, including the porosity, fiber orientation, fractal diameter and dimension, rarified air pressure, bulk thermal conductivity coefficient, thickness and environment condition, on the effective thermal conductivity, are analyzed. The calculation results show that the fiber orientation angle caused the material effective thermal conductivity to be anisotropic, and normal distribution is introduced into the mathematic function. The effective thermal conductivity of fibrous material increases with the fiber fractal diameter, fractal dimension and rarefied air pressure within the materials, but decreases with the increase of vacancy porosity.

  18. First-principles study of thermal properties of borophene.

    PubMed

    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

  19. Novel applications exploiting the thermal properties of nanostructured materials.

    SciTech Connect

    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.

  20. High-accuracy coupled cluster calculations of atomic properties

    SciTech Connect

    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.

  1. High-accuracy coupled cluster calculations of atomic properties

    NASA Astrophysics Data System (ADS)

    Borschevsky, A.; Yakobi, H.; Eliav, E.; Kaldor, U.

    2015-01-01

    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-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.

  2. Long fiber polymer composite property calculation in injection molding simulation

    NASA Astrophysics Data System (ADS)

    Jin, Xiaoshi; Wang, Jin; Han, Sejin

    2013-05-01

    Long fiber filled polymer composite materials have attracted a great attention and usage in recent years. However, the injection and compression molded long fiber composite materials possess complex microstructures that include spatial variations in fiber orientation and length. This paper presents the recent implemented anisotropic rotary diffusion - reduced strain closure (ARD-RSC) model for predicting fiber orientation distribution[1] and a newly developed fiber breakage model[2] for predicting fiber length distribution in injection and compression molding simulation, and Eshelby-Mori-Tanaka model[3,4] with fiber-matrix de-bonding model[5] have been implemented to calculate the long fiber composite property distribution with predicted fiber orientation and fiber length distributions. A validation study on fiber orientation, fiber breakage and mechanical property distributions are given with injection molding process simulation.

  3. 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.

  4. Characterizing Asteroid Thermal Properties through the Laboratory Study of Meteorites

    NASA Astrophysics Data System (ADS)

    Macke, Robert J.; Consolmagno, Guy J.; Opeil, Cyril P.; Britt, Daniel T.

    2015-11-01

    Asteroid thermal diffusivity is critical to understanding its thermal evolution, and thermal inertia determines its behavior under Yarkovsky effects. These properties are both functions of thermal conductivity, heat capacity, and density. Thermal conductivity and heat capacity both vary with temperature, while thermal conductivity and density are strongly influenced by microporosity. Our survey of low-temperature (175K) heat capacities includes more than 130 meteorites, supplemented by precision temperature-sensitive heat capacities for 6 individual samples. Heat capacities (175K) range from 350 J/kgK for unweathered iron meteorites to 530 J/kgK, with most chondrites between 480 and 520 J/kgK. Heat capacities for unweathered ordinary chondrite falls are within 5% of theoretical models, and as a function of temperature fit a theoretical curve of Cp=A+BT+CT(-2)+DT(-0.5) between 77 and 300 K, and are consistent with mineral data between 20 and 300 K. (Values for A,B,C,D vary by meteorite type.)Thermal conductivities are strong functions of porosity and, below 90 K, strong functions of temperature. Laboratory measurements of several meteorites indicate that between 90 and 300 K, most thermal conductivities vary little with temperature. Below 90 K, thermal conductivity drops off strongly as temperature decreases. Above 2% porosity and 90 K, thermal conductivities correlate linearly with the inverse of porosity. Pore geometry and orientation also affects thermal conductivity; thermal conductivity differs noticeably for the same meteorite sample depending on the direction of heat flow.Given these relations and meteorite data, thermal diffusivity and thermal inertia can be derived over a range of porosities and temperatures for most asteroids. We see that porosity greatly influences both thermal diffusivity and thermal inertia. Even as little as 20% porosity can reduce thermal diffusivity by two orders of magnitude from the nonporous case.

  5. Advances in EXAFS Studies of Thermal Properties of Crystals

    SciTech Connect

    Fornasini, Paolo

    2007-02-02

    Thanks to the peculiar sensitivity to correlation of vibrational motion, EXAFS contains original information on thermal properties of crystals. The thermal expansions measured by EXAFS and by Bragg scattering have a different physical meaning. They can be experimentally distinguished by accurate temperature dependent measurements, leading to the evaluation of the perpendicular mean square relative displacement (MSRD). These results, besides giving a deeper insight on the connection between EXAFS and lattice dynamics, open new perspectives for studying the local origin of negative thermal expansion.

  6. 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.

  7. The influence of the sterilisation process on certain thermal properties.

    PubMed

    Issa, Manal; Abreu, Maria Jose; Schacher, Laurence; Adolphe, Dominique; Cabeco Silva, Maria Elisabete

    2004-09-01

    Surgical clothing and sheets have to meet all the requirements set in the health-care industry regarding body comfort, absorption capacity and general recognition of physiological safety and sterilisation capacity. The disposable surgical gown market is growing and the demand will increase in all product groups and market sectors, where the health care industry is the most dynamic growth area. The aim of this study was to analyse some of the thermal properties of disposable surgical gowns before and after different sterilisation methods, and therefore the influence of the sterilisation process on their thermal comfort. The apparatus used to measure heat transfer properties was the Thermo Labo device (KES FB7) which evaluates the cool/warm sensation, thermal conductivity and insulation properties of the test item. The results obtained highlight the influence of the sterilisation process on the thermal and comfort properties.

  8. Thermal properties of organic and modified inorganic aerogels

    SciTech Connect

    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.

  9. Calculation of the effective thermal conductivity of powders formed by spherical particles in a gaseous atmosphere

    NASA Astrophysics Data System (ADS)

    Volchenko, T. S.; Yalovets, A. P.

    2016-03-01

    We describe a method for calculating the effective thermal conductivity of powders formed by spherical particles with a size exceeding 1 μm in a gaseous atmosphere in wide ranges of temperatures and pressures. We take into account the structural factor of the powder medium, adsorption of gas on the surface of solid spheres, the temperature dependences of the thermal conductivities of the powder components, and the formation of melt necks between the spheres after the attainment of the melting point. In the case of complete melting of the spheres, we propose a model for thermal conductivity of the melt with gas inclusions. The results of calculation of the effective thermal conductivity are in good agreement with experimental data.

  10. Phase of thermal emission spectroscopy for properties measurements of delaminating thermal barrier coatings

    SciTech Connect

    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.

  11. 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

  12. THEHYCO-3DT: Thermal hydrodynamic code for the 3 dimensional transient calculation of advanced LMFBR core

    SciTech Connect

    Vitruk, S.G.; Korsun, A.S.; Ushakov, P.A.

    1995-09-01

    The multilevel mathematical model of neutron thermal hydrodynamic processes in a passive safety core without assemblies duct walls and appropriate computer code SKETCH, consisted of thermal hydrodynamic module THEHYCO-3DT and neutron one, are described. A new effective discretization technique for energy, momentum and mass conservation equations is applied in hexagonal - z geometry. The model adequacy and applicability are presented. The results of the calculations show that the model and the computer code could be used in conceptual design of advanced reactors.

  13. 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.

  14. Comparison of the transport properties of two-temperature argon plasmas calculated using different methods

    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.

  15. Thermal state of SNPS Topaz'' units: Calculation basing and experimental confirmation

    SciTech Connect

    Bogush, I.P.; Bushinsky, A.V.; Galkin, A.Y.; Serbin, V.I.; Zhabotinsky, E.E. )

    1991-01-01

    The ensuring thermal state parameters of thermionic space nuclear power system (SNPS) units in required limits on all operating regimes is a factor which determines SNPSs lifetime. The requirements to unit thermal state are distinguished to a marked degree, and both the corresponding units arragement in SNPS power generating module and the use of definite control algorithms, special thermal regulation and protection are neccessary for its provision. The computer codes which permit to define the thermal transient performances of liquid metal loop and main units had been elaborated for calculation basis of required SNPS Topaz'' unit thermal state. The conformity of these parameters to a given requirements are confirmed by results of autonomous unit tests, tests of mock-ups, power tests of ground SNPS prototypes and flight tests of two SNPS Topaz''.

  16. THERMAL PROPERTIES OF SECONDARY ORGANIC AEROSOLS

    EPA Science Inventory

    Volume concentrations of steady-state secondary organic aerosol (SOA) were measured in several hydrocarbon/NOx irradiation experiments. These measurements were used to estimate the thermal behavior of the particles that may be formed in the atmosphere. These laborator...

  17. 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.

  18. 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.

  19. THERMAL CONDUCTIVITY AND OTHER PROPERTIES OF CEMENTITIOUS GROUTS

    SciTech Connect

    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.

  20. Cross-plane thermal properties of transition metal dichalcogenides

    SciTech Connect

    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.

  1. Thermal conductivity and other properties of cementitious grouts

    SciTech Connect

    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.

  2. 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.

    2016-10-01

    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.

  3. First-Principles Investigation of Structural, Thermal and Transport Properties of Anatase TiO2

    NASA Astrophysics Data System (ADS)

    Naffouti, Wafa; Ben Nasr, Tarek; Meradji, Hocine; Kamoun-Turki, Najoua

    2016-10-01

    A theoretical calculation of the structural, thermal and transport properties of anatase titanium dioxide (TiO2) was investigated with the help of density functional theory and Boltzmann theory. The fully optimized structure was obtained by minimizing the total energy. The variations of the volume ( V), bulk modulus ( B), Debye temperature (Θ), heat capacities at constant volume ( C v ) and constant pressure ( C p ), entropy ( S), Grüneisen parameter ( γ) and thermal expansion coefficient ( α) as a function of the pressure ( P) and temperature ( T) were all obtained and analyzed in detail. Boltzmann theory calculations have been used to evaluate important transport properties such as Seebeck coefficient ( S), electrical conductivity ( σ), electronic thermal conductivity ( K el ) and power factor ( S 2 σ) with respect to scattering time ( τ) as a function of chemical potential ( μ).

  4. First-Principles Investigation of Structural, Thermal and Transport Properties of Anatase TiO2

    NASA Astrophysics Data System (ADS)

    Naffouti, Wafa; Ben Nasr, Tarek; Meradji, Hocine; Kamoun-Turki, Najoua

    2016-06-01

    A theoretical calculation of the structural, thermal and transport properties of anatase titanium dioxide (TiO2) was investigated with the help of density functional theory and Boltzmann theory. The fully optimized structure was obtained by minimizing the total energy. The variations of the volume (V), bulk modulus (B), Debye temperature (Θ), heat capacities at constant volume (C v ) and constant pressure (C p ), entropy (S), Grüneisen parameter (γ) and thermal expansion coefficient (α) as a function of the pressure (P) and temperature (T) were all obtained and analyzed in detail. Boltzmann theory calculations have been used to evaluate important transport properties such as Seebeck coefficient (S), electrical conductivity (σ), electronic thermal conductivity (K el ) and power factor (S 2 σ) with respect to scattering time (τ) as a function of chemical potential (μ).

  5. Thermal properties of graphene and nanostructured carbon materials

    NASA Astrophysics Data System (ADS)

    Balandin, Alexander A.

    2011-08-01

    Recent years have seen a rapid growth of interest by the scientific and engineering communities in the thermal properties of materials. Heat removal has become a crucial issue for continuing progress in the electronic industry, and thermal conduction in low-dimensional structures has revealed truly intriguing features. Carbon allotropes and their derivatives occupy a unique place in terms of their ability to conduct heat. The room-temperature thermal conductivity of carbon materials span an extraordinary large range -- of over five orders of magnitude -- from the lowest in amorphous carbons to the highest in graphene and carbon nanotubes. Here, I review the thermal properties of carbon materials focusing on recent results for graphene, carbon nanotubes and nanostructured carbon materials with different degrees of disorder. Special attention is given to the unusual size dependence of heat conduction in two-dimensional crystals and, specifically, in graphene. I also describe the prospects of applications of graphene and carbon materials for thermal management of electronics.

  6. Thermal transport properties of metal/MoS{sub 2} interfaces from first principles

    SciTech Connect

    Mao, Rui; Kong, Byoung Don; Kim, Ki Wook

    2014-07-21

    Thermal transport properties at the metal/MoS{sub 2} interfaces are analyzed by using an atomistic phonon transport model based on the Landauer formalism and first-principles calculations. The considered structures include chemisorbed Sc(0001)/MoS{sub 2} and Ru(0001)/MoS{sub 2}, physisorbed Au(111)/MoS{sub 2}, as well as Pd(111)/MoS{sub 2} with intermediate characteristics. Calculated results illustrate a distinctive dependence of thermal transfer on the details of interfacial microstructures. More specifically, the chemisorbed case with a stronger bonding exhibits a generally smaller interfacial thermal resistance than the physisorbed. Comparison between metal/MoS{sub 2} and metal/graphene systems suggests that metal/MoS{sub 2} is significantly more resistive. Further examination of lattice dynamics identifies the presence of multiple distinct atomic planes and bonding patterns at the interface as the key origins of the observed large thermal resistance.

  7. Thermal properties of size-selective nanoparticles: Effect of the particle size on Einstein temperature

    NASA Astrophysics Data System (ADS)

    Li, Y.; Anderson, R. M.; Duan, Z.; Chill, S.; Crooks, R. M.; Henkelman, G.; Frenkel, A. I.

    2016-05-01

    Characterizing size related thermal properties of nanoclusters is challenging due to the requirement to accurately control both their average sizes and the size distributions. In this work, temperature-dependent Extended X-ray Absorption Fine Structure spectroscopy and the phenomenological bond-order-length-strength (BOLS) model were employed to investigate the size-dependent Einstein temperature of Au nanoclusters. Theoretical calculations of Einstein temperature and average bond distance for clusters with different sizes agree quantitatively with experiment. The BOLS model is thus useful for predictive understanding of structure and thermal properties in well-defined metal clusters.

  8. Thermal Properties of Polymethyl Methacrylate Composite Containing Copper Nanoparticles.

    PubMed

    Yu, Wei; Xie, Huaqing; Xin, Sha; Yin, Junshan; Jiang, Yitong; Wang, Mingzhu

    2015-04-01

    Thermal functional Materials have wide applications in thermal management fields, and inserting highly thermal conductive materials is effective in enhancing thermal conductivity of matrix. In this paper, copper nanoparticles were selected as the additive to prepare polymethyl methacrylate (PMMA) based nanocomposite with enhanced thermal properties. Uniform copper nanoparticles with pure face-centered lattice were prepared by liquid phase reduction method. Then, they were added into PMMA/N, N-Dimethylmethanamide (DMF) solution according to the different mass fraction for uniform dispersion. After DMF was evaporated, Cu-PMMA nanocomposites were gained. The thermal analysis measurement results showed that the decomposition temperature of nanocomposites decreased gradually with the increasing particle loadings. The thermal conductivity of the Cu-PMMA nanocomposites rose with the increasing contents of copper nanoparticles. With a 20 vol.% addition, the thermal conductivity was up to 1.2 W/m · K, a 380.5% increase compared to the pure PMMA. The results demonstrate that copper nanoparticles have great potential in enhancing thermal transport properties of polymer.

  9. Pressure dependence of thermal transport properties

    PubMed Central

    Hofmeister, Anne M.

    2007-01-01

    Pressure (P) derivatives of thermal conductivity (k) and thermal diffusivity (D) are important to geophysics but are difficult to measure accurately because minerals, being hard and partially transparent, likely incur systematic errors through thermal losses at interfaces and spurious radiative transfer. To evaluate accuracy, repeat experiments for olivine [(Mg0.9Fe0.1)2SiO4], quartz (SiO2), and NaCl are examined in detail: these and other data on electrical insulators are compared with theory. At ambient conditions, D is underestimated in proportion to the number of contacts. As temperature (T) increases, spurious radiative transfer more than offsets contact loss. Compression of pore space and contact losses affect pressure derivatives, but these seem independent of T. Accurate (±2%) values of D(T) at 1 atm are obtained with the contact-free, laser-flash method. Other optical techniques do not pinpoint D but provide useful pressure derivatives. Published data on ∂(lnk)/∂P at ambient conditions agree roughly with all available models, the simplest of which predicts ∂(lnk)/∂P ∼ ∂(lnKT)/∂P, where KT is the bulk modulus. However, derivatives verified by multiple measurements are reproduced accurately only by the damped harmonic oscillator model. An improved database is needed to refine this model and to confidently extrapolate these difficult measurements to geophysically relevant conditions. PMID:17299046

  10. Thermal properties of {sup 4}He surfaces and interfaces

    SciTech Connect

    Clements, B.E.; Krotscheck, E. |; Tymczak, C.J.

    1997-05-01

    A first-principle quantum statistical mechanical theory is used to study the properties of thick liquid {sup 4}He films absorbed to the weakly binding substrates: Li, Na, and Cs. Values for the liquid-gas and solid-liquid surface energies are determined. By fitting, at long wavelengths, the film`s lowest energy mode with the standard expression for the ripplon energy, which depends on the liquid-gas surface energy, the authors obtain excellent agreement with the liquid-vacuum surface energy from recent experiments and also the one previously extracted from quantum liquid droplet calculations. The full spectrum of excitations for wave vectors less than 0.50 {Angstrom}{sup {minus}1} is calculated using a dynamical correlated basis function theory developed in earlier work, which includes multi-phonon scattering processes. Particle currents and transition densities are used to elucidate the nature of the excitations. At a coverage of 0.40 {Angstrom}{sup {minus}2}, the lowest mode shows no significant substrate dependence, and is recognized as being a ripplon propagating in the liquid film at the liquid-gas surface. A new effect is observed for the Cs substrate; the second lowest mode is qualitatively different than found on the other substrates and is identified as interfacial ripplon. In the other substrates the second mode is a volume mode altered somewhat by the high density inner liquid layers. The linewidths of these modes are also calculated. The dynamic excitations provide the input for the thermodynamic theory and the effects on the free energy, heat capacity, and thermal surface broadening of these films are studied as function of the nature of the excitations, the number of modes, and variations in the substrate potentials.

  11. First principle calculations of thermodynamic properties of pure graphene sheet and graphene sheets with Si, Ge, Fe, and Co impurities

    NASA Astrophysics Data System (ADS)

    Kheyri, A.; Nourbakhsh, Z.

    2016-09-01

    The thermal properties of pure graphene and graphene-impurity (impurity = Fe, Co, Si, and Ge) sheets have been investigated at various pressures (0-7 GPa) and temperatures (0-900 K). Some basic thermodynamic quantities such as bulk modulus, coefficient of volume thermal expansion, heat capacities at constant pressure and constant volume of these sheets as a function of temperature and pressure are discussed. Furthermore, the effect of the impurity density and tensile strain on the thermodynamic properties of these sheets are investigated. All of these calculations are performed based on the density functional theory and full quasi harmonic approximation.

  12. Thermal properties of composite materials: a complex systems approximation

    NASA Astrophysics Data System (ADS)

    Carrillo, J. L.; Bonilla, Beatriz; Reyes, J. J.; Dossetti, Victor

    We propose an effective media approximation to describe the thermal diffusivity of composite samples made of polyester resin and magnetite inclusions. By means of photoacoustic spectroscopy, the thermal diffusivity of the samples were experimentally measured. The volume fraction of the inclusions was systematically varied in order to study the changes in the effective thermal diffusivity of the composites. For some samples, a static magnetic field was applied during the polymerization process, resulting in anisotropic inclusion distributions. Our results show a significant difference in the thermal properties of the anisotropic samples, compared to the isotropic randomly distributed. We correlate some measures of the complexity of the inclusion structure with the observed thermal response through a multifractal analysis. In this way, we are able to describe, and at some extent predict, the behavior of the thermal diffusivity in terms of the lacunarity and other measures of the complexity of these samples Partial Financial Support by CONACyT México and VIEP-BUAP.

  13. Calculation of the radiative properties of photosynthetic microorganisms

    NASA Astrophysics Data System (ADS)

    Dauchet, Jérémi; Blanco, Stéphane; Cornet, Jean-François; Fournier, Richard

    2015-08-01

    A generic methodological chain for the predictive calculation of the light-scattering and absorption properties of photosynthetic microorganisms within the visible spectrum is presented here. This methodology has been developed in order to provide the radiative properties needed for the analysis of radiative transfer within photobioreactor processes, with a view to enable their optimization for large-scale sustainable production of chemicals for energy and chemistry. It gathers an electromagnetic model of light-particle interaction along with detailed and validated protocols for the determination of input parameters: morphological and structural characteristics of the studied microorganisms as well as their photosynthetic-pigment content. The microorganisms are described as homogeneous equivalent-particles whose shape and size distribution is characterized by image analysis. The imaginary part of their refractive index is obtained thanks to a new and quite extended database of the in vivo absorption spectra of photosynthetic pigments (that is made available to the reader). The real part of the refractive index is then calculated by using the singly subtractive Kramers-Krönig approximation, for which the anchor point is determined with the Bruggeman mixing rule, based on the volume fraction of the microorganism internal-structures and their refractive indices (extracted from a database). Afterwards, the radiative properties are estimated using the Schiff approximation for spheroidal or cylindrical particles, as a first step toward the description of the complexity and diversity of the shapes encountered within the microbial world. Finally, these predictive results are confronted to experimental normal-hemispherical transmittance spectra for validation. This entire procedure is implemented for Rhodospirillum rubrum, Arthrospira platensis and Chlamydomonas reinhardtii, each representative of the main three kinds of photosynthetic microorganisms, i.e. respectively

  14. Nonequilibrium molecular dynamics calculation of the thermal conductivity based on an improved relaxation scheme.

    PubMed

    Cao, Bing-Yang

    2008-08-21

    A nonequilibrium molecular dynamics (NEMD) method using stochastic energy injection and removal as uniform heat sources and sinks is developed to calculate the thermal conductivity. The stochastic energy is generated by a Maxwell function generator and is imposed on only a few individual molecules each time step. The relaxation of the thermal perturbation is improved compared to other NEMD algorithms because there are no localized heat source and sink slab regions in the system. The heat sources are uniformly distributed in the right half of the system while the sinks are in the left half, which leads to a periodically quadratic temperature distribution that is almost sinusoidal. The thermal conductivity is then easily calculated from the mean temperatures of the right and left half systems rather than by fitting the temperature profiles. This improved relaxation NEMD scheme is used to calculate the thermal conductivities of liquid and solid argons. It shows that the present algorithm gives accurate results with fast convergence and small size effects. Other stochastic energy perturbation, e.g., thermal noise, can be used to replace the Maxwell-type perturbation used in this paper to make the improved relaxation scheme more effective. PMID:19044759

  15. Micromechanics of intraply hybrid composites: Elastic and thermal properties

    NASA Technical Reports Server (NTRS)

    Chamis, C. C.; Sinclair, J. H.

    1979-01-01

    Composite micromechanics are used to derive equations for predicting the elastic and thermal properties of unidirectional intraply hybrid composites. The results predicted using these equations are compared with those predicted using approximate equations based on the rule of mixtures, linear laminate theory, finite element analysis and limited experimental data. The comparisons for three different intraply hybrids indicate that all four methods predict approximately the same elastic properties and are in good agreement with measured data. The micromechanics equations and linear laminate theory predict about the same values for thermal expansion coefficients. The micromechanics equations predict through-the-thickness properties which are in good agreement with the finite element results.

  16. Thermoelectric properties of rocksalt ZnO from first-principles calculations

    SciTech Connect

    Alvarado, Andrew; Attapattu, Jeevake; Zhang, Yi; Chen, Changfeng

    2015-10-28

    Zinc oxide (ZnO) undergoes a pressure-induced structural transition from its normal ambient-pressure wurtzite (WZ) phase to a rocksalt (RS) phase around 10 GPa. A recent experiment shows that the high-pressure RS ZnO phase can be recovered and stabilized at ambient conditions, which raises exciting prospects of expanding the range of properties of ZnO. For a fundamental understanding of the RS ZnO phase, we have performed first-principles calculations to determine its electronic, phonon, and thermodynamic properties at high (20 GPa) and ambient (0 GPa) pressure. Furthermore, we have calculated its electrical and thermal transport properties, which allow an evaluation of its thermoelectric figure of merit ZT at different temperature and doping levels. Our calculations show that the ambient-pressure RS ZnO phase can reach ZT values of 0.25 to 0.3 under both n-type and p-type doping in a large temperature range of 400 K to 800 K, which is considerably lower than the temperature range of 1400 K to 1600 K where WZ ZnO reaches similar ZT values. These results establish RS ZnO as a promising material for thermoelectric devices designed to operate at temperatures desirable for many heat recovery applications.

  17. Measurement of Thermal Properties of Saltstone

    SciTech Connect

    Steimke, J.L.; Fowley, M.D.

    1998-05-01

    Radioactive liquid effluent from the In Tank Precipitation Process is mixed with Portland cement, flyash and furnace alag to form Saltstone. The Saltstone is poured into vaults at Z Area for long term disposal. A transient heat transfer model of the Saltstone pouring process was previously written to determine whether the Saltstone temperature would exceed the Technical Specification Limit of 95 degrees C. The present work was performed to provide Saltstone density, heat capacity, heat of hydration and thermal conductivity for inclusion in the model.

  18. Anisotropic thermal property of magnetically oriented carbon nanotube polymer composites

    NASA Astrophysics Data System (ADS)

    Li, Bin; Dong, Shuai; Wang, Caiping; Wang, Xiaojie; Fang, Jun

    2016-04-01

    This paper proposes a method for preparing multi-walled carbon nanotubea/polydimethylsiloxane (MWCNTs/PDMS) composites with enhanced thermal properties by using a high magnetic field (up to 10T). The MWCNT are oriented magnetically inside a silicone by in-situ polymerization method. The anisotropic structure would be expected to produce directional thermal conductivity. This study will provide a new approach to the development of anisotropic thermal-conductive polymer composites. Systematic studies with the preparation of silicone/graphene composites corresponding to their thermal and mechanical properties are carried out under various conditions: intensity of magnetic field, time, temperature, fillings. The effect of MWCNT/graphene content and preparation procedures on thermal conductivity of composites is investigated. Dynamic mechanical analysis (DMA) is used to reveal the mechanical properties of the composites in terms of the filling contents and magnetic field strength. The scanning electron microscope (SEM) is used to observe the micro-structure of the MWCNT composites. The alignment of MWCNTs in PDMS matrix is also studied by Raman spectroscopy. The thermal conductivity measurements show that the magnetically aligned CNT-composites feature high anisotropy in thermal conductivity.

  19. Thermal transport in bismuth telluride quintuple layer: mode-resolved phonon properties and substrate effects

    PubMed Central

    Shao, Cheng; Bao, Hua

    2016-01-01

    The successful exfoliation of atomically-thin bismuth telluride (Bi2Te3) quintuple layer (QL) attracts tremendous research interest in this strongly anharmonic quasi-two-dimensional material. The thermal transport properties of this material are not well understood, especially the mode-wise properties and when it is coupled with a substrate. In this work, we have performed molecular dynamics simulations and normal mode analysis to study the mode-resolved thermal transport in freestanding and supported Bi2Te3 QL. The detailed mode-wise phonon properties are calculated and the accumulated thermal conductivities with respect to phonon mean free path (MFP) are constructed. It is shown that 60% of the thermal transport is contributed by phonons with MFP longer than 20 nm. Coupling with a-SiO2 substrate leads to about 60% reduction of thermal conductivity. Through varying the interfacial coupling strength and the atomic mass of substrate, we also find that phonon in Bi2Te3 QL is more strongly scattered by interfacial potential and its transport process is less affected by the dynamics of substrate. Our study provides an in-depth understanding of heat transport in Bi2Te3 QL and is helpful in further tailoring its thermal property through nanostructuring. PMID:27263656

  20. A new method for characterization of thermal properties of human enamel and dentine: Influence of microstructure

    NASA Astrophysics Data System (ADS)

    Lin, M.; Liu, Q. D.; Kim, T.; Xu, F.; Bai, B. F.; Lu, T. J.

    2010-11-01

    For better selection of "tooth-like" dental restorative materials, it is of great importance to evaluate the thermal properties of the human tooth. A simple method capable of non-destructively characterizing the thermal properties of the individual layers (dentine and enamel) of human tooth is presented. The traditional method of monotonic heating regime was combined with infrared thermography to measure the thermal diffusivities of enamel and dentine layers without physically separating them, with 4.08 (±0.178) × 10 7 m 2/s measured for enamel and 2.01 (±0.050) × 10 7 m 2/s for dentine. Correspondingly, the thermal conductivity was calculated to be 0.81 W/mK (enamel) and 0.48 W/mK (dentine). To examine the dependence of thermal conductivity on the configuration of dentine microstructure (microtubules), the Maxwell-Eucken and Parallel models of effective thermal conductivity are employed. The effective thermal conductivity of dentine in the direction parallel to tubules was found to be about 1.1 times higher than that perpendicular to the tubules, indicating weak anisotropy. By adopting the Series model, the bulk thermal conductivity of enamel and dentine layers is estimated to be 0.57 W/mK.

  1. Effect of Silver Nanoparticles on the Thermal Properties of Sodium Acetate Trihydrate

    NASA Astrophysics Data System (ADS)

    Garay-Ramírez, B.; Cruz-Orea, A.; San Martín-Martínez, E.

    2015-06-01

    Sodium acetate trihydrate (SAT) is used as a phase change material (PCM) because of its high latent heat of fusion. Mixtures were prepared with SAT, a blend of the polymer sodium carboxymethil cellulose (CMC) and silica gel, silver nanoparticles (AgNPs), and anhydrous sodium sulfate to form a composite-PCM (c-PCM) based on SAT; the relative proportions of CMC/silica gel in the blend and AgNP content were varied according to a central composite experimental design. The thermal properties were determined for raw SAT, CMC, , and c-PCM samples. The thermal effusivity of samples was evaluated by the inverse photopyroelectric technique. The thermal diffusivity was obtained for samples by the open photoacoustic cell technique. The thermal conductivity was calculated from the obtained and values. To assess the thermal performance of the c-PCM compared to raw SAT, samples were studied through differential scanning calorimetry which served to determine the latent heat recovery ( LHR). Properties , and LHR were analyzed by response surface methodology and compared. The SAT-based c-PCM was found to be more thermally conductive than raw SAT. The best LHR with good thermal diffusivity and thermal conductivity was identified in the region of the central composite experimental design with medium-low AgNPs and higher proportions of CMC in the polymer blend.

  2. Characterization of real gas properties for space shuttle main engine fuel turbine and performance calculations

    NASA Technical Reports Server (NTRS)

    Harloff, G. J.

    1986-01-01

    Real thermodynamic and transport properties of hydrogen, steam, the SSME mixture, and air are developed. The SSME mixture properties are needed for the analysis of the space shuttle main engine fuel turbine. The mixture conditions for the gases, except air, are presented graphically over a temperature range from 800 to 1200 K, and a pressure range from 1 to 500 atm. Air properties are given over a temperature range of 320 to 500 K, which are within the bounds of the thermodynamics programs used, in order to provide mixture data which is more easily checked (than H2/H2O). The real gas property variation of the SSME mixture is quantified. Polynomial expressions, needed for future computer analysis, for viscosity, Prandtl number, and thermal conductivity are given for the H2/H2O SSME fuel turbine mixture at a pressure of 305 atm over a range of temperatures from 950 to 1140 K. These conditions are representative of the SSME turbine operation. Performance calculations are presented for the space shuttle main engine (SSME) fuel turbine. The calculations use the air equivalent concept. Progress towards obtaining the capability to evaluate the performance of the SSME fuel turbine, with the H2/H2O mixture, is described.

  3. Thermoelectric properties of AgSbTe2 from first-principles calculations

    NASA Astrophysics Data System (ADS)

    Akbarzadeh, Hadi; Rezaei, Nafiseh; Hashemifar, S.; Esfarjani, Keivan

    2013-03-01

    Recently, novel thermoelectric materials are extensively investigated for providing sustainable energy resource. In this regard, AgSbTe2 as a p-type semiconductor is widely investigated due to its low lattice thermal conductivity and relatively large Seebeck coefficient. We study electronic, vibrational, and thermoelectric properties of FCC and rhombohedral structures of AgSbTe2 by first-principles calculations. The hybrid HSE03 functional is employed to correct wrong prediction of semimetal behavior in GGA and obtain a band gap of about 0.5 eV. The Seebeck coefficient, electrical conductivity, and electronic part of thermal conductivity are calculated by using a combination of maximally localized Wannier functions and semi-classical Boltzmann equation. By matching the calculated Seebeck coefficient with the experimental data, we predict the carrier concentration and band gap of several experimental samples. Our results indicate that the band gap and hole concentration of pure samples should be in the range of 0.2-0.5 eV and 2-5 × 1019 holes/cm3. Finally, we use the experimental electrical conductivity and the constant relaxation time assumption to estimate the relaxation time of this compound. This work was supported jointly by the Vice Chancellor for Research Affairs of Isfahan University of Technology, Center of Excellence for Applied Nanotechnology, and ICTP Affiliated Centre

  4. Atomic, Crystal, Elastic, Thermal, Nuclear, and Other Properties of Beryllium

    SciTech Connect

    Goldberg, A

    2006-02-01

    This report is part of a series of documents that provide a background to those involved in the construction of beryllium components and their applications. This report is divided into five sub-sections: Atomic/Crystal Structure, Elastic Properties, Thermal Properties, Nuclear Properties, and Miscellaneous Properties. In searching through different sources for the various properties to be included in this report, inconsistencies were at times observed between these sources. In such cases, the values reported by the Handbook of Chemistry and Physics was usually used. In equations, except where indicated otherwise, temperature (T) is in degrees Kelvin.

  5. Tensile-property characterization of thermally aged cast stainless steels

    SciTech Connect

    Michaud, W.F.; Toben, P.T.; Soppet, W.K.; Chopra, O.K.

    1994-02-01

    The effect of thermal aging on tensile properties of cast stainless steels during service in light water reactors has been evaluated. Tensile data for several experimental and commercial heats of cast stainless steels are presented. Thermal aging increases the tensile strength of these steels. The high-C Mo-bearing CF-8M steels are more susceptible to thermal aging than the Mo-free CF-3 or CF-8 steels. A procedure and correlations are presented for predicting the change in tensile flow and yield stresses and engineering stress-vs.-strain curve of cast stainless steel as a function of time and temperature of service. The tensile properties of aged cast stainless steel are estimated from known material information, i.e., chemical composition and the initial tensile strength of the steel. The correlations described in this report may be used for assessing thermal embrittlement of cast stainless steel components.

  6. Thermal properties of dielectric solids below 4 K. I - Polycarbonate

    NASA Technical Reports Server (NTRS)

    Cieloszyk, G. S.; Cruz, M. T.; Salinger, G. L.

    1973-01-01

    Polymers and other dielectric materials are frequently used for many purposes in the construction of cryogenic apparatus. Yet very few values of the thermal properties of these materials below 4 K have been reported. It is, however, known that one can not use the Debye theory to extrapolate to lower temperatures the measurements of the specific heat capacity above 1 K. The thermal conductivity also follows no theoretically predictable temperature dependence. As a by-product of our studies of the thermal properties of amorphous and partly crystalline materials below 4 K, we wish to report values for the thermal conductivity, specific heat capacity, and velocity of sound below 4 K in materials useful for the construction of cryogenic apparatus. In this article we will describe our measurement techniques and report values for polycarbonate (Lexan). In subsequent notes we will give values for other materials of interest.

  7. Pressure measurement using thermal properties of materials

    NASA Astrophysics Data System (ADS)

    Cruz Pessoa, José Dalton; Calbo, Adonai Gimenes

    2004-06-01

    This work presents a design and two methods, one isothermal and one isovolumetric, for pressure measurements based on the compressibility coefficient (κ) and thermal expansibility (α) of the fluid under test. The setup and relevant construction details are described. To demonstrate the applicability of the isovolumetric measurement method, the setup was calibrated with respect to a Bourdon-type manometer; the other isothermic method was analyzed to determine construction details that could realize resolution requirements. The authors determined the effect of ambient temperature on device operation and the time response of the isovolumetric method. The device can be used to estimate the compressibility of a fluid and, in addition, could become an alternative for direct plant cell turgor measurement.

  8. The nondestructive evaluation of thermal barrier coatings: Measurements of thermal properties and associated defects

    NASA Astrophysics Data System (ADS)

    Yu, Fengling

    2005-11-01

    Phase of thermal emission spectroscopy is developed to nondestructively determine the thermal properties of thermal barrier coatings (TBC). Harmonic heating of the coating is established using a CO2 laser. The phase of thermal emission is measured from the front surface as a function of laser frequency. A mathematical model is developed to describe the heat transport in the measurement and establish all important dependencies of the emission phase. Least square fitting of the experimental measurement using the model permits determination of the unknown properties of the TBC. Besides the thermal diffusivity of the coating, both the thermal conductivity and volumetric heat capacity of the coating can be determined simultaneously. A UCSB TBC deposited by electron-beam physical vapor deposition (EB-PVD) is measured and used to illustrate the measurement and analysis. Various TBC samples deposited by different deposition techniques with varying process parameters and materials are measured with phase of thermal emission spectroscopy. A set of TBC specimens deposited by EB-PVD with varying process parameters are measured. The influences of coating thickness, rotation rate, and deposition tilt on the thermal properties of coatings are studied. Another set of TBC samples deposited by directed vapor deposition (EB-DVD) with various processing parameters and different coating materials are also measured. The effects of rotation rate of the substrate and the substrate temperature for deposition are investigated. The thermal properties of two kinds of coating materials, 7wt% yittria, partially stabilized zirconia (7YSZ) and samarium zirconate (Sm2Zr2O7) are compared. Based on the phase of thermal emission spectroscopy, a surface area mapping method is developed for inspecting defects in TBCs non-destructively, which is desirable for monitoring the performance and predicting the failures of TBCs in service. Mapping the phase shift over a region of interest can be used to

  9. Thermal property of insulation material for HTS power cable

    NASA Astrophysics Data System (ADS)

    Choi, Yeon Suk; Kim, D. L.; Shin, D. W.; Hwang, S. D.

    2012-06-01

    The thermal property of insulation material is essential in developing a high temperature superconductor (HTS) power cable operating at around liquid nitrogen temperature. The accurate estimate of the heat flux is difficult in the nonmetallic materials because nonmetallic materials have a high thermal resistance and low temperature gradient along the specimen. The objective of the present work is to develop a precise instrument for measuring the thermal conductivity of insulating materials over a temperature range of 30 K to approximately the room temperature by using a cryocooler. The thermal conductivity of Teflon is measured and the accuracy confirmation is carried out by comparing published data. In addition, the experimental results of apparent thermal conductivity of polypropylene laminated paper (PPLP) are presented and the temperature dependency is also discussed

  10. "TPSX: Thermal Protection System Expert and Material Property Database"

    NASA Technical Reports Server (NTRS)

    Squire, Thomas H.; Milos, Frank S.; Rasky, Daniel J. (Technical Monitor)

    1997-01-01

    The Thermal Protection Branch at NASA Ames Research Center has developed a computer program for storing, organizing, and accessing information about thermal protection materials. The program, called Thermal Protection Systems Expert and Material Property Database, or TPSX, is available for the Microsoft Windows operating system. An "on-line" version is also accessible on the World Wide Web. TPSX is designed to be a high-quality source for TPS material properties presented in a convenient, easily accessible form for use by engineers and researchers in the field of high-speed vehicle design. Data can be displayed and printed in several formats. An information window displays a brief description of the material with properties at standard pressure and temperature. A spread sheet window displays complete, detailed property information. Properties which are a function of temperature and/or pressure can be displayed as graphs. In any display the data can be converted from English to SI units with the click of a button. Two material databases included with TPSX are: 1) materials used and/or developed by the Thermal Protection Branch at NASA Ames Research Center, and 2) a database compiled by NASA Johnson Space Center 9JSC). The Ames database contains over 60 advanced TPS materials including flexible blankets, rigid ceramic tiles, and ultra-high temperature ceramics. The JSC database contains over 130 insulative and structural materials. The Ames database is periodically updated and expanded as required to include newly developed materials and material property refinements.

  11. Calculating the Scattering Properties of Fine Particulates on Planetary Surfaces

    NASA Astrophysics Data System (ADS)

    Ito, G.; Glotch, T. D.; Arnold, J. A.

    2014-12-01

    Infrared radiation is used to remotely determine the mineralogical composition of planetary surfaces. However, determining the compositions of fine particulates has been a problematic task. This is due to an increased difficulty in determining the scattering properties for multiple scattering of light that occurs when regolith particles have diameters on the order of the wavelength of incident light. Radiative transfer models have been used to calculate the emissivity of closely-packed, fine particles with some success, but these models are not accurate enough. In particular, Mie theory has been used to obtain the necessary parameters for radiative transfer models in hope of capturing the diffraction effects. Although these methods have been adjusted to account for closely-packed particles, the physics of radiative transfer and Mie theory only holds for truly well-separated particles. Considering this, our study takes a different approach, Multiple Sphere T-Matrix (MSTM) method, to capture the multiple scattering process. For a cluster composed of many particles, MSTM solves Maxwell's equations at every light and particle interface. Then, the cluster-averaged scattering properties of a single volume are input into equations of emissivity in Hapke [1996]. We generated a cluster of closely-packed spheres of forsterite composition with different diameters. Emissivities were calculated using MSTM/Hapke approach, then its quality was compared to that of Mie method. Furthermore, emissivity measurements were taken in a laboratory. Emission spectra derived from MSTM method resembled those from laboratory measurements closer than Mie method. This is an indication that MSTM method is capturing the multiple scattering process that increasingly becomes complex for particles with diameters on the order of the wavelength of incident radiation. MSTM method was shown to be more effective than Mie method, but not perfect; our next steps are to explore the effects of particle

  12. Anharmonic properties in M g2X (X =C ,Si ,Ge ,Sn ,Pb ) from first-principles calculations

    NASA Astrophysics Data System (ADS)

    Chernatynskiy, Aleksandr; Phillpot, Simon R.

    2015-08-01

    Thermal conductivity reduction is one of the potential routes to improve the performance of thermoelectric materials. However, detailed understanding of the thermal transport of many promising materials is still missing. In this paper, we employ electronic-structure calculations at the level of density functional theory to elucidate thermal transport properties of the M g2X (X =C , Si, Ge, Sn, and Pb) family of compounds, which includes M g2Si , a material already identified as a potential thermoelectric. All these materials crystallize into the same antifluorite structure. Systematic trends in the anharmonic properties of these materials are presented and examined. Our calculations indicate that the reduction in the group velocity is the main driver of the thermal conductivity trend in these materials, as the phonon lifetimes in these compounds are very similar. We also examine the limits of the applicability of perturbation theory to study the effect of point defects on thermal transport and find that it is in good agreement with experiment in a wide range of scattering parameter values. The thermal conductivity of the recently synthesized M g2C is computed and predicted to be 34 W/mK at 300 °C.

  13. Thermal conductivity and combustion properties of wheat gluten foams.

    PubMed

    Blomfeldt, Thomas O J; Nilsson, Fritjof; Holgate, Tim; Xu, Jianxiao; Johansson, Eva; Hedenqvist, Mikael S

    2012-03-01

    Freeze-dried wheat gluten foams were evaluated with respect to their thermal and fire-retardant properties, which are important for insulation applications. The thermal properties were assessed by differential scanning calorimetry, the laser flash method and a hot plate method. The unplasticised foam showed a similar specific heat capacity, a lower thermal diffusivity and a slightly higher thermal conductivity than conventional rigid polystyrene and polyurethane insulation foams. Interestingly, the thermal conductivity was similar to that of closed cell polyethylene and glass-wool insulation materials. Cone calorimetry showed that, compared to a polyurethane foam, both unplasticised and glycerol-plasticised foams had a significantly longer time to ignition, a lower effective heat of combustion and a higher char content. Overall, the unplasticised foam showed better fire-proof properties than the plasticized foam. The UL 94 test revealed that the unplasticised foam did not drip (form droplets of low viscous material) and, although the burning times varied, self-extinguished after flame removal. To conclude both the insulation and fire-retardant properties were very promising for the wheat gluten foam.

  14. A technique for calculating the effective thermal resistance of steel stud walls for code compliance

    SciTech Connect

    Brown, W.C.; Swinton, M.C.; Haysom, J.C.

    1998-12-31

    Canada`s Model National Energy Codes for Houses and for Buildings contain prescriptive requirements in the form of minimum thermal characteristics of envelope assemblies, including steel stud walls. To assist in the uniform enforcement of these requirements, it was necessary for the codes to prescribe acceptable methods of calculating the thermal resistance of steel and assemblies. The ASHRAE Handbook--Fundamentals proposes a simple method for predicting the thermal performance of stud walls, which is based on a weighted average of the values predicted by isothermal planes and parallel path calculation methods. The thermal resistance of 2440 mm x 2440 mm (8 ft x 8 ft) wall specimens, with 92 mm (3-5/8 in.) steel studs, was measured in a series of guarded hot box tests. Two stud gauges were evaluated, as well as two stud spacings, with one wood-based and three insulating sheathings. The measurements demonstrated that a weighting of 2:1 (isothermal planes:parallel path) provided an/ accurate prediction of the thermal resistance of walls with steel studs at 406 mm (16 in.) o.c., but that a 1:1 weighting best predicted the thermal resistance of walls with steel studs at 610 mm (24 in.) o.c. These results applied to walls with wood-based sheathing directly applied to the studs, whether or not the walls had insulating sheathing. Finally, the measurements demonstrated that an intermediate weighting of 3:2 best predicted the thermal resistance of walls with insulating sheathing installed directly onto the studs, i.e., without intermediate structural sheathing.

  15. Structural, electronic, and thermodynamic properties of UN: Systematic density functional calculations

    NASA Astrophysics Data System (ADS)

    Lu, Yong; Wang, Bao-Tian; Li, Rong-Wu; Shi, Hongliang; Zhang, Ping

    2010-11-01

    A systematic first-principle study is performed to calculate the lattice parameters, electronic structure, and thermodynamic properties of UN using the local-density approximation (LDA)+ U and the generalized gradient approximation (GGA)+ U formalisms. To properly describe the strong correlation in the U 5 f electrons, we optimized the U parameter in calculating the total energy, lattice parameters, and bulk modulus at the nonmagnetic (NM), ferromagnetic (FM), and antiferromagnetic (AFM) configurations. Our results show that by choosing the Hubbard U around 2 eV within the GGA+ U approach, it is promising to correctly and consistently describe the above mentioned properties of UN. The localization behavior of 5 f electrons is found to be stronger than that of UC and our electronic analysis indicates that the effective charge of UN can be represented as U 1.71+N 1.71-. As for the thermodynamic study, the phonon dispersion illustrates the stability of UN and we further predict the lattice vibration energy, thermal expansion, and specific heat by utilizing the quasiharmonic approximation. Our calculated specific heat is well consistent with experiments.

  16. Mesoporous polyurethane aerogels for thermal superinsulation: Textural properties and thermal conductivity

    NASA Astrophysics Data System (ADS)

    Diascorn, N.; Sallee, H.; Calas, S.; Rigacci, A.; Achard, P.

    2015-07-01

    Organic aerogels based on polyurethane were elaborated via sol-gel synthesis and dried with supercritical carbon dioxide (CO2). The influence of the catalyst concentration was investigated, first in order to decrease the reaction kinetics, then to study its impact on the obtained materials properties. It was shown that this parameter also influences the global shrinkage and the bulk density of the resulting materials. Its effect on the dry materials was studied in terms of morphological, textural and thermal properties in order to determine the main correlations thanks to scanning electron microscopy (SEM), nitrogen adsorption, non-intrusive mercury porosimetry and thermal conductivity measurements. Results allowed us to demonstrate a correlation between the bulk density, the texture and the thermal conductivity of this family of polyurethane aerogels and to determine an optimal density range for thermal performance associated with a fine internal mesoporous texture.

  17. Anisotropic Thermal and Electrical Properties of Thin Thermal Interface Layers of Graphite Nanoplatelet-Based Composites

    PubMed Central

    Tian, Xiaojuan; Itkis, Mikhail E.; Bekyarova, Elena B.; Haddon, Robert C.

    2013-01-01

    Thermal interface materials (TIMs) are crucial components of high density electronics and the high thermal conductivity of graphite makes this material an attractive candidate for such applications. We report an investigation of the in-plane and through-plane electrical and thermal conductivities of thin thermal interface layers of graphite nanoplatelet (GNP) based composites. The in-plane electrical conductivity exceeds its through-plane counterpart by three orders of magnitude, whereas the ratio of the thermal conductivities is about 5. Scanning electron microscopy reveals that the anisotropy in the transport properties is due to the in-plane alignment of the GNPs which occurs during the formation of the thermal interface layer. Because the alignment in the thermal interface layer suppresses the through-plane component of the thermal conductivity, the anisotropy strongly degrades the performance of GNP-based composites in the geometry required for typical thermal management applications and must be taken into account in the development of GNP-based TIMs.

  18. Thermal Properties of Lunar Regolith Simulants

    NASA Technical Reports Server (NTRS)

    Street, Kenneth W., Jr.; Ray, Chandra; Rickman, Doug; Scheiman, Daniel A.

    2010-01-01

    Various high temperature chemical processes have been developed to extract oxygen and metals from lunar regolith. These processes are tested using terrestrial analogues of the regolith. But all practical terrestrial analogs contain H2O and/or OH-, the presence of which has substantial impact on important system behaviors. We have undertaken studies of lunar regolith simulants to determine the limits of the simulants to validate key components for human survivability during sustained presence on the Moon. Differential Thermal Analysis (DTA) yields information on phase transitions and melting temperatures. Thermo-Gravimetric Analysis (TGA) with Fourier Transform Infrared (FTIR) analysis provides information on evolved gas species and their evolution temperature profiles. The DTA and TGA studies included JSC-1A fine (Johnson Space Center Mare Type 1A simulant), NU-LHT-2M (National Aeronautics and Space Administration (NASA)-- United States Geological Survey (USGS)--Lunar Highlands Type 2M simulant) and its proposed feedstocks: anorthosite; dunite; high quality (HQ) glass and the norite from which HQ glass is produced. As an example, the DTA and TGA profiles for anorthosite follow. The DTA indicates exothermic transitions at 355 and 490 C and endothermic transitions at 970 and 1235 C. Below the 355 C transition, water is lost accounting for approximately 0.1 percent mass loss. Just above 490 C a second type of water is lost, presumably bound in lattices of secondary minerals along with other volatile oxides. Limited TGA-FTIR data is available at the time of this writing. For JSC-1A fine, the TGA-FTIR indicates at least two kinds of water are evolved in the 100 to 500 and the 700 to 900 C ranges. Evolution of carbon dioxide types occurs in the 250 to 545, 545 to 705, and 705 to 985 C ranges. Geologically, the results are consistent with the evolution of "water" in its several forms, CO2 from break down of secondary carbonates and magmatic, dissolved gas and glass

  19. Thermal properties of soils: effect of biochar application

    NASA Astrophysics Data System (ADS)

    Usowicz, Boguslaw; Lukowski, Mateusz; Lipiec, Jerzy

    2014-05-01

    Thermal properties (thermal conductivity, heat capacity and thermal diffusivity) have a significant effect on the soil surface energy partitioning and resulting in the temperature distribution. Thermal properties of soil depend on water content, bulk density and organic matter content. An important source of organic matter is biochar. Biochar as a material is defined as: "charcoal for application as a soil conditioner". Biochar is generally associated with co-produced end products of pyrolysis. Many different materials are used as biomass feedstock for biochar, including wood, crop residues and manures. Additional predictions were done for terra preta soil (also known as "Amazonian dark earth"), high in charcoal content, due to adding a mixture of charcoal, bone, and manure for thousands of years i.e. approximately 10-1,000 times longer than residence times of most soil organic matter. The effect of biochar obtained from the wood biomass and other organic amendments (peat, compost) on soil thermal properties is presented in this paper. The results were compared with wetland soils of different organic matter content. The measurements of the thermal properties at various water contents were performed after incubation, under laboratory conditions using KD2Pro, Decagon Devices. The measured data were compared with predictions made using Usowicz statistical-physical model (Usowicz et al., 2006) for biochar, mineral soil and soil with addition of biochar at various water contents and bulk densities. The model operates statistically by probability of occurrence of contacts between particular fractional compounds. It combines physical properties, specific to particular compounds, into one apparent conductance specific to the mixture. The results revealed that addition of the biochar and other organic amendments into the soil caused considerable reduction of the thermal conductivity and diffusivity. The mineral soil showed the highest thermal conductivity and diffusivity

  20. Thermal Properties of Lunar Regolith Simulants

    NASA Technical Reports Server (NTRS)

    Street, Kenneth; Ray, Chandra; Rickman, Doug

    2010-01-01

    Various high temperature chemical processes have been developed to extract oxygen and metals from lunar regolith. These processes are tested using terrestrial analogues of the regolith. But all practical terrestrial analogs contain H2O and/or OH(-), the presence of which has substantial impact on important system behaviors. We have undertaken studies of lunar regolith simulants to determine the limits of the simulants to validate key components for human survivability during sustained presence on the moon. Differential Thermal Analysis (DTA) yields information on phase transitions and melting temperatures. Themo-Gravimetric Analysis (TGA) with mass spectrometric (MS) determination of evolved gas species yields chemical information on various oxygenated volatiles (water, carbon dioxide, sulfur oxides, nitrogen oxides and phosphorus oxides) and their evolution temperature profiles. The DTA and TGAMS studies included JSC-1A fine, NU-LHT-2M and its proposed feed stocks: anorthosite; dunite; HQ (high quality) glass and the norite from which HQ glass is produced. Fig 1 is a data profile for anorthosite. The DTA (Fig 1a) indicates exothermic transitions at 355 and 490 C and endothermic transitions at 970 and 1235 C. Below the 355 C transition, water (Molecular Weight, MW, 18 in Fig 1c) is lost accounting for approximately 0.1% mass loss due to water removal (Fig 1b). Just above 490 C a second type of water is lost, presumably bound in lattices of secondary minerals. Between 490 and the 970 transition other volatile oxides are lost including those of hydrogen (third water type), carbon (MW = 44), sulfur (MW = 64 and 80), nitrogen (MW 30 and 46) and possibly phosphorus (MW = 79, 95 or 142). Peaks at MW = 35 and 19 may be attributable to loss of chlorine and fluorine respectively. Negative peaks in the NO (MW = 30) and oxygen (MW = 32) MS profiles may indicate the production of NO2 (MW = 46). Because so many compounds are volatilized in this temperature range quantification

  1. Thermal Properties of Lunar Regolith Simulants

    NASA Technical Reports Server (NTRS)

    Street, Kenneth; Ray, Chandra; Rickman, Doug

    2010-01-01

    Various high temperature chemical processes have been developed to extract oxygen and metals from lunar regolith. These processes are tested using terrestrial analogues of the regolith. But all practical terrestrial analogs contain H2O and/or OH-, the presence of which has substantial impact on important system behaviors. We have undertaken studies of lunar regolith simulants to determine the limits of the simulants to validate key components for human survivability during sustained presence on the moon. Differential Thermal Analysis (DTA) yields information on phase transitions and melting temperatures. Themo-Gravimetric Analysis (TGA) with mass spectrometric (MS) determination of evolved gas species yields chemical information on various oxygenated volatiles (water, carbon dioxide, sulfur oxides, nitrogen oxides and phosphorus oxides) and their evolution temperature profiles. The DTA and TGAMS studies included JSC-1A fine, NU-LHT-2M and its proposed feed stocks: anorthosite; dunite; HQ (high quality) glass and the norite from which HQ glass is produced. Fig 1 is a data profile for anorthosite. The DTA (Fig 1a) indicates exothermic transitions at 355 and 490 C and endothermic transitions at 970 and 1235 C. Below the 355 C transition, water (Molecular Weight, MW, 18 in Fig 1c) is lost accounting for approximately 0.1% mass loss due to water removal (Fig 1b). Just above 490 C a second type of water is lost, presumably bound in lattices of secondary minerals. Between 490 and the 970 transition other volatile oxides are lost including those of hydrogen (third water type), carbon (MW = 44), sulfur (MW = 64 and 80), nitrogen (MW 30 and 46) and possibly phosphorus (MW = 79, 95 or 142). Peaks at MW = 35 and 19 may be attributable to loss of chlorine and fluorine respectively. Negative peaks in the NO (MW = 30) and oxygen (MW = 32) MS profiles may indicate the production of NO2 (MW = 46). Because so many compounds are volatilized in this temperature range quantification of

  2. Simulation of Electromagnetic and Thermal Processes in Fastcycling Magnets for Calculation Parameters of Stability

    NASA Astrophysics Data System (ADS)

    Zubko, V.; Kozub, S.; Tkachenko, L.

    SIS300 fast-cycling superconducting quadrupole magnet is developed at IHEP. Temperature margin and minimum quench energy are main parameters of stability of superconducting magnets. These parameters are important for the design and safe operation of superconducting magnets. But additional understanding for fast-cycling superconducting magnets is needed. To calculate the temperature margin one needs coupled numerical transient simulation of electromagnetic and thermal processes in the coil because critical temperature, operating temperature and AC losses are nonuniform over turns and their magnitudes vary in time during accelerator cycles. For calculation of the minimum quench energy the combination of the network model with thermal analysis is necessary, which allows one to model quench dynamics, including the effects of a current redistribution between strands of cable and spatial inhomogeneity of cable. Results for the temperature margin and the minimum quench energy for the magnet are presented and theirs dependence on various parameters is discussed.

  3. Thermal calculations for the design, construction, operation, and evaluation of the Spent Fuel Test - Climax, Nevada Test Site

    SciTech Connect

    Montan, D.N.; Patrick, W.C.

    1981-09-30

    The Spent Fuel Test-Climax (SFT-C) is a test of retrievable deep geologic storage of commercially generated spent nuclear reactor fuel in granitic rock. Eleven spent fuel assemblies, together with six electrical simulators and 20 guard heaters, are emplaced 420 m below the surface in the Climax granite at the US Department of Energy Nevada Test Site. On June 2, 1978 LLNL secured funding for the SFT-C, and completed spent fuel emplacement May 28, 1980. This report documents a series of thermal calculations that were performed in support of the SFT-C. Early calculations employed analytical solutions to address such design and construction issues as drift layout and emplacement hole spacings. Operational aspects of the test required more detailed numerical solutions dealing with ventilation and guard-heater power levels. The final set of calculations presented here provides temperature histories throughout the test facility for evaluation of the response of the SFT-C and for comparison of calculations with acquired data. This final set of calculations employs the as-built test geometry and best-available material properties.

  4. Numerical homogenization of elastic and thermal material properties for metal matrix composites (MMC)

    NASA Astrophysics Data System (ADS)

    Schindler, Stefan; Mergheim, Julia; Zimmermann, Marco; Aurich, Jan C.; Steinmann, Paul

    2016-07-01

    A two-scale material modeling approach is adopted in order to determine macroscopic thermal and elastic constitutive laws and the respective parameters for metal matrix composite (MMC). Since the common homogenization framework violates the thermodynamical consistency for non-constant temperature fields, i.e., the dissipation is not conserved through the scale transition, the respective error is calculated numerically in order to prove the applicability of the homogenization method. The thermomechanical homogenization is applied to compute the macroscopic mass density, thermal expansion, elasticity, heat capacity and thermal conductivity for two specific MMCs, i.e., aluminum alloy Al2024 reinforced with 17 or 30 % silicon carbide particles. The temperature dependency of the material properties has been considered in the range from 0 to 500°C, the melting temperature of the alloy. The numerically determined material properties are validated with experimental data from the literature as far as possible.

  5. Thermal and thermomechanical properties of poly(butylene succinate) nanocomposites.

    PubMed

    Makhatha, Mamookho E; Ray, Suprakas Sinha; Hato, Joseph; Luyt, Adriaan S

    2008-04-01

    This article describes the thermal and thermomechanical properties of poly(butylene succinate) (PBS) and its nanocomposites. PBS nanocomposites with three different weight ratios of organically modified synthetic fluorine mica (OMSFM) have been prepared by melt-mixing in a batch mixer at 140 degrees C. The structure and morphology of the nanocomposites were characterized by X-ray diffraction (XRD) analyses and transmission electron microscopy (TEM) observations that reveal the homogeneous dispersion of the intercalated silicate layers into the PBS matrix. The thermal properties of pure PBS and the nanocomposite samples were studied by both conventional and temperature modulated differential scanning calorimetry (DSC) analyses, which show multiple melting behavior of the PBS matrix. The investigation of the thermomechanical properties was performed by dynamic mechanical analysis. Results reveal significant improvement in the storage modulus of neat PBS upon addition of OMSFM. The tensile modulus of neat PBS is also increased substantially with the addition of OMSFM, however, the strength at yield and elongation at break of neat PBS systematically decreases with the loading of OMSFM. The thermal stability of the nanocomposites compared to that of the pure polymer sample was examined under both pyrolytic and thermo-oxidative environments. It is shown that the thermal stability of PBS is increased moderately in the presence of 3 wt% of OMSFM, but there is no significant effect on further silicate loading in the oxidative environment. In the nitrogen environment, however, the thermal stability systematically decreases with increasing clay loading.

  6. Structural, electronic and thermal properties of Mo{sub 3}Ir superconductors

    SciTech Connect

    Subhashree, G. Sankar, S.; Krithiga, R.; Devi, L. Vimala

    2015-06-24

    Self consistent first principle calculations on superconducting material Mo{sub 3}Ir of A15 phase have been performed to understand their fundamental characteristics of the structural, electronic and thermal properties. The bulk modulus (B{sub 0}), Debye temperature (θ{sub D}), density of states (N (E{sub F})) and electronic specific heat coefficient (γ) have been computed in terms of the electronic structure results obtained by using the tight-binding linear muffin tin orbital (TB-LMTO) method based on the density functional theory (DFT) within the local density approximation (LDA). Structural, electronic and thermal properties calculated here are found to corroborate well with the experimental and theoretical results of literature.

  7. Ballistic thermal transport properties at low temperatures in semiconductor nanowires-based heterojunctions

    NASA Astrophysics Data System (ADS)

    Yu, Xia; Xie, Zhong-Xiang; Liu, Jun-Hun; Chen, Qiao; Li, Ke-Min; Zhang, Yong

    2016-04-01

    In this paper, we study ballistic thermal transport properties at low temperatures in semiconductor nanowires-based heterojunctions under hard-wall boundary conditions (HWBCs) and stress-free boundary conditions (SFBCs). Here, the numerical calculations for the asymmetric heterojunction (ASHJ) and symmetric heterojunction (SHJ) are done. When SFBCs are employed, the transmission coefficient exhibits different behaviors between ASHJ and SHJ especially at low frequency, but when HWBCs are employed, the transmission coefficient displays similar smooth platforms in both heterojunctions. In low temperature limit, the quantized thermal conductance can be observed in SHJ under SFBCs regardless of the structural details. However, this quantization cannot be observed in ASHJ under SFBCs, and the thermal conductance is strongly sensitive to the transverse width ratio rather than the slant angle. With increasing the transverse width ratio, the thermal conductance in both heterojunctions gradually increases especially, and such the increasing degree is more evident at higher temperatures. A brief analysis of these results is given.

  8. Galileo PPR observations of Europa: Hotspot detection limits and surface thermal properties

    NASA Astrophysics Data System (ADS)

    Rathbun, Julie A.; Rodriguez, Nathaniel J.; Spencer, John R.

    2010-12-01

    The Galileo photopolarimeter-radiometer (PPR) made over 100 observations of Europa's surface temperature. We have used these data to constrain a diurnal thermal model and, thus, map the thermal inertia and bolometric albedo over 20% of the surface. We find an increased thermal inertia at mid-latitudes that is widespread in longitude and does not appear to correlate with geology, albedo, or other observables. Our derived thermophysical properties can be used to predict volatile stability across the surface over the course of a day and in planning of infrared instruments on future missions. Furthermore, while observations in the thermal infrared can and have been used to find endogenic activity, no such activity was detected at Europa. We have calculated the detection limits of these PPR observations and find that 100 km 2 hotspots with temperatures of 116-1200 K could exist undetected on the surface, depending on the location.

  9. Thermal Properties of Biodiesel and Their Corresponding Precursor Vegetable Oils Obtained by Photopyroelectric Methodology

    NASA Astrophysics Data System (ADS)

    Machado, F. A. L.; Zanelato, E. B.; Guimarães, A. O.; da Silva, E. C.; Mansanares, A. M.

    2012-11-01

    The photopyroelectric technique (PPE) was used for thermal characterization of biodiesel and their corresponding precursor vegetable oils. Different configurations of PPE were applied in these studies. The standard and inverse configurations allowed the determination of the thermal diffusivity ( α) and thermal effusivity ( e), respectively. From these two parameters the thermal conductivity was calculated. Measurements were performed for reference samples (water and ethylene glycol), biodiesel, and some corresponding precursor vegetable oils. The experiments showed good reproducibility, with uncertainties around 1 % to 2 % for all the samples. Lower values for both α and e of the biodiesel when compared to their corresponding precursor vegetable oils were observed, indicating that these thermophysical properties were sensitive to structural changes during the transesterification process.

  10. Prediction of threshold pain skin temperature from thermal properties of materials in contact.

    PubMed

    Stoll, A M; Chianta, M A; Piergallini, J R

    1982-12-01

    Aerospace design engineers have long sought concrete data with respect to the thermal safety of materials in contact with human skin. A series of studies on this subject has been completed and some of the results have been reported earlier. In these studies over 2,000 observations were made of pain threshold during contact with materials at elevated temperatures. Six materials were used representing the full range of thermal properties from good conductors to good insulators. Previous reports gave methods for determining the maximum permissible temperatures for any material in safe contact with bare skin for 1-5 s solely from a knowledge of its thermal properties. This report presents the comparison of the theoretical and experimental contact temperatures at pain threshold and provides a method for deriving the skin temperature productive of threshold pain from the thermal properties of any material within the range of those studies. Ratios reflecting the heat transfer coefficient associated with the materials in contact are related to their thermal properties so that the skin temperature at pain threshold may be determined from that calculated from heat transfer theory. Tabular and graphical representation of these data permits interpolation within the range of properties so that any material of known thermal conductivity, density and specific heat may be assessed with respect to its effect on the skin temperature during contact to the end point of pain. These data, in conjunction with those already reported, constitute a system for the complete assessment of the thermal aspects of practically any material suitable for construction and manufacturing applications with respect to safe contact with human skin. PMID:7159344

  11. An assessment of the CORCON-MOD3 code. Part 1: Thermal-hydraulic calculations

    SciTech Connect

    Strizhov, V.; Kanukova, V.; Vinogradova, T.; Askenov, E.; Nikulshin, V.

    1996-09-01

    This report deals with the subject of CORCON-Mod3 code validation (thermal-hydraulic modeling capability only) based on MCCI (molten core concrete interaction) experiments conducted under different programs in the past decade. Thermal-hydraulic calculations (i.e., concrete ablation, melt temperature, melt energy, concrete temperature, and condensible and non-condensible gas generation) were performed with the code, and compared with the data from 15 experiments, conducted at different scales using both simulant (metallic and oxidic) and prototypic melt materials, using different concrete types, and with and without an overlying water pool. Sensitivity studies were performed in a few cases involving, for example, heat transfer from melt to concrete, condensed phase chemistry, etc. Further, special analysis was performed using the ACE L8 experimental data to illustrate the differences between the experimental and the reactor conditions, and to demonstrate that with proper corrections made to the code, the calculated results were in better agreement with the experimental data. Generally, in the case of dry cavity and metallic melts, CORCON-Mod3 thermal-hydraulic calculations were in good agreement with the test data. For oxidic melts in a dry cavity, uncertainties in heat transfer models played an important role for two melt configurations--a stratified geometry with segregated metal and oxide layers, and a heterogeneous mixture. Some discrepancies in the gas release data were noted in a few cases.

  12. Investigation of thermal conductivity and tribological properties of nanofluids

    NASA Astrophysics Data System (ADS)

    Gara, Luan

    Nanofluids are engineered by dispersing and stably suspending nanoparticles with typical length on the order of 1--50 nm in traditional fluids. In the past decade, scientists and engineers have made great progresses in finding that a very small amount (< 1 vol %) of dispersed nanoparticles can provide dramatic improvement in the thermal properties of the base fluids. Therefore, numerous mechanisms and models have been proposed to account for the thermal enhancement of nanofluids. The molecular dynamics (MD) simulation has become an important tool in the study of dynamic properties of liquids, molecular solutions, and macromolecules. Therefore, MD simulation is a very helpful tool to model the enhanced thermal conduction and predict thermal conductivities of nanofluids. In recent years, investigations on the tribological properties of nanofluids have also been carried out. Some papers have reported that nanofluids are effective in reducing wear and friction. The mechanisms of friction reduction and anti-wear of nanoparticles in lubricants have been reported as colloidal effect, rolling effect, protective film, and third body. The objective of this research is to study the thermal conductivity and tribological properties of nanofluids. The thermal conductivity of nanofluids was investigated theoretically through MD simulation. Nanodiamond was selected as the nanoparticle and octane as the base oil. The Large-scale Atomic-Molecular Massively Parallel Simulator (LAMMPS) was used. The effects of the particle size, shape and concentration on the thermal conductivity of nanofluids was investigated. The thermal conductivity of oil based nanofluids with nanodiamond particles was also measured experimentally using transient hot-wire method. The tribological properties of nanofluids were studied through experimental investigation using commercially available nanopowders and nanofluids. Both water based and oil based nanofluids were investigated. A Universal Micro

  13. Experimental determination of thermal properties of alluvial soil

    NASA Astrophysics Data System (ADS)

    Kulkarni, N. G.; Bhandarkar, U. V.; Puranik, B. P.; Rao, A. B.

    2016-02-01

    In the present work, thermal conductivity and specific heat of a particular type of alluvial soil used in brick making in a certain region of India (Karad, Maharashtra State) are experimentally determined for later use in the estimation of ground heat loss in clamp type kilns. These properties are determined simultaneously using the steady-state and the transient temperature data measured in the setup constructed for this purpose. Additionally, physical properties of the soil are experimentally determined for use with six models for the prediction of the thermal conductivity of soil. The predictions from the models are compared with the experimental data. A separate data fitting exercise revealed a small temperature dependence of the soil thermal conductivity on the soil mean temperature.

  14. TOPAZ2D heat transfer code users manual and thermal property data base

    SciTech Connect

    Shapiro, A.B.; Edwards, A.L.

    1990-05-01

    TOPAZ2D is a two dimensional implicit finite element computer code for heat transfer analysis. This user's manual provides information on the structure of a TOPAZ2D input file. Also included is a material thermal property data base. This manual is supplemented with The TOPAZ2D Theoretical Manual and the TOPAZ2D Verification Manual. TOPAZ2D has been implemented on the CRAY, SUN, and VAX computers. TOPAZ2D can be used to solve for the steady state or transient temperature field on two dimensional planar or axisymmetric geometries. Material properties may be temperature dependent and either isotropic or orthotropic. A variety of time and temperature dependent boundary conditions can be specified including temperature, flux, convection, and radiation. Time or temperature dependent internal heat generation can be defined locally be element or globally by material. TOPAZ2D can solve problems of diffuse and specular band radiation in an enclosure coupled with conduction in material surrounding the enclosure. Additional features include thermally controlled reactive chemical mixtures, thermal contact resistance across an interface, bulk fluid flow, phase change, and energy balances. Thermal stresses can be calculated using the solid mechanics code NIKE2D which reads the temperature state data calculated by TOPAZ2D. A three dimensional version of the code, TOPAZ3D is available. The material thermal property data base, Chapter 4, included in this manual was originally published in 1969 by Art Edwards for use with his TRUMP finite difference heat transfer code. The format of the data has been altered to be compatible with TOPAZ2D. Bob Bailey is responsible for adding the high explosive thermal property data.

  15. Processing, characterization, and properties of some novel thermal barrier coatings

    NASA Astrophysics Data System (ADS)

    Jadhav, Amol D.

    The efficacy of ceramic thermal barrier coatings (TBCs) used to protect and to insulate metal components in engines increases with the thickness of the TBCs. However, the durabilities of thick TBCs deposited using conventional ceramic-coating deposition methods have not been adequate. Here the feasibility of depositing highly durable thick TBCs (1.5 to 4 mm thickness) of ZrO 2-7 wt.% Y2O3 (7YSZ) on bond-coated superalloy substrates using the solution-precursor plasma spray (SPPS) method has been demonstrated. Thermal cyclic durabilities of the thick SPPS TBCs have been shown to be much superior compared to TBCs deposited using the conventional air-plasma-spray (APS) process. To evaluate the performance of thick APS and SPPS TBCs, mechanical properties of free-standing coatings and coating/substrate interfaces have been determined experimentally. Additional evaluation of TBC performance has been obtained from studies of damage and development of thermally grown oxide (TGO) at the interface as a result of thermal cycling. The later results are used to suggest mechanisms of chemical failure of TGO in thick plasma-sprayed TBCs. Based on the experimental results and numerical analysis of the TBC residual stresses, the dramatic improvement in the thermal cycling life in the SPPS TBCs is attributed to superior mechanical properties of SPPS coatings. The presence of the strain tolerant vertical cracks in SPPS TBCs reduces the driving force for TBC spallation under mode-II loading. Additionally, high in-plane fracture toughness in the SPPS TBCs under mode-I loading delays the TBC spallation significantly. Finally, thermal conductivity of the SPPS TBCs has been reduced by microstructural tailoring. Analytical and object-oriented finite element (OOF) models have been used to analyze the experimental thermal conductivity data, and to predict thermal conductivities of engineered TBCs.

  16. Thermal and Electrical Properties of Electrides

    NASA Astrophysics Data System (ADS)

    Moeggenborg, Kevin James

    1990-01-01

    A method to determine the stability and decomposition kinetics of electrides was developed. The method uses DSC and was applied to two electrides. A sample of Li ^+(PMPCY)e^- underwent a first-order decomposition reaction with a half life of 110 hrs at 23^circC while a sample of K^+(C222)e ^- decomposed autocatalytically in under 2 days at -57^circ C. The results point to two different mechanisms of decomposition in electrides. The electrical properties of several electrides were investigated through Impedance Spectroscopy and a.c. and d.c. conductivity methods. D.C. conductivity studies of K^+(C222)e^- indicated a low band gap but high apparent resistivity and marked non-Ohmic behavior for the compound. The high resistivity and non-Ohmic behavior were found to be due to a Schottky barrier at the sample-electrode interface. Four probe a.c. conductivity experiments on a cylindrical sample pellet revealed a band gap of 0.086 eV for the compound and placed an upper limit of 0.189 Omega cm at 130 K on its resistivity. The band gap of the compound may be due to the activated transfer of electrons across grain boundaries in the polycrystalline samples. The electrides Cs^+(15C5) _2e^- and Cs^+(18C6)_2e ^- were shown to exhibit the first ionic conductivity ever seen in electrides. Cs ^+(15C5)_2e ^- undergoes a transition from defect electronic conductivity to ionic conductivity, the latter having an activation energy of 0.7 eV. Cs^+(18C6) _2e^- also exhibited ionic conduction with an activation energy of 1.0 eV. Both compounds exhibited electrochemical cell behavior when placed between one cesium and one stainless steel electrode. The mechanism of the ionic conductivity may involve the release of the cesium cation from its crown ether cage and its reduction by an electron anion of the compound followed by Cs^+ transfer between anionic sites in the crystal lattice. The semiconductor behavior previously seen in Cs^+(18C6) _2e^- was shown to be due to the doping of the

  17. Thermal properties of magnons in yttrium iron garnet at elevated magnetic fields

    NASA Astrophysics Data System (ADS)

    Rezende, S. M.; López Ortiz, J. C.

    2015-03-01

    The ferrimagnetic insulator yttrium iron garnet (YIG) has become an important material in the emergent field of spin caloritronics. Despite this and the fact that this material has been studied for over half a century, the thermal properties of magnons in YIG have not been sufficiently characterized, mainly because at not very low temperatures, they are overwhelmed by the contribution of phonons. Experimental attempts to characterize the magnon specific heat and thermal conductivity in YIG make use of large magnetic fields to freeze the magnon contributions and isolate those of phonons relative to their behavior at zero field. Here we present calculations of the magnon thermal properties in YIG under elevated magnetic fields using spin-wave theory. We show that at a temperature of 10 K , a field of at least 300 kOe is necessary to decrease the magnon contributions to 10% of their zero-field values. With the results of the calculations, we reinterpret recent measurements of the magnon thermal properties in YIG at temperatures up to 20 K and a field of 70 kOe, and suggest a procedure to determine their values at room temperature with the use of a field of 300 kOe.

  18. Direct Measurement of EGR Cooler Deposit Thermal Properties for Improved Understanding of Cooler Fouling

    SciTech Connect

    Wang, Hsin; Sluder, Scott; Storey, John Morse

    2009-01-01

    Exhaust gas recirculation (EGR) cooler fouling has become a significant issue for compliance with NOX emissions standards. This paper reports results of a study of fundamental aspects of EGR cooler fouling. An apparatus and procedure were developed to allow surrogate EGR cooler tubes to be exposed to diesel engine exhaust under controlled conditions. The resulting fouled tubes were removed and analyzed. Volatile and non-volatile deposit mass was measured for each tube. Thermal diffusivity of the deposited soot cake was measured by milling a window into the tube and using the Xenon flash lamp method. The heat capacity of the deposit was measured at temperatures up to 430 C and was slightly higher than graphite, presumably due to the presence of hydrocarbons. These measurements were combined to allow calculation of the deposit thermal conductivity, which was determined to be 0.041 W/mK, only ~1.5 times that of air and much lower than the 304 stainless steel tube (14.7 W/mK). The main determinant of the deposit thermal conductivity is density, which was measured to be just 2% that of the density of the primary soot particles (or 98% porous). The deposit layer thermal resistance was calculated and compared with estimates of the thermal resistance calculated from gas temperature data during the experiment. The deposit properties were also used to further analyze the temperature data collected during the experiment.

  19. Thermal properties of carbon black aqueous nanofluids for solar absorption

    PubMed Central

    2011-01-01

    In this article, carbon black nanofluids were prepared by dispersing the pretreated carbon black powder into distilled water. The size and morphology of the nanoparticles were explored. The photothermal properties, optical properties, rheological behaviors, and thermal conductivities of the nanofluids were also investigated. The results showed that the nanofluids of high-volume fraction had better photothermal properties. Both carbon black powder and nanofluids had good absorption in the whole wavelength ranging from 200 to 2,500 nm. The nanofluids exhibited a shear thinning behavior. The shear viscosity increased with the increasing volume fraction and decreased with the increasing temperature at the same shear rate. The thermal conductivity of carbon black nanofluids increased with the increase of volume fraction and temperature. Carbon black nanofluids had good absorption ability of solar energy and can effectively enhance the solar absorption efficiency. PMID:21767359

  20. Electronic and Thermal Properties of Graphene and Carbon Structures

    NASA Astrophysics Data System (ADS)

    Anthony, Gilmore; Khatun, Mahfuza

    2011-10-01

    We will present the general properties of carbon structures. The research involves the study of carbon structures: Graphene, Graphene nanoribbons (GNRs), and Carbon Nanotubes (CNTs). A review of electrical and thermal conduction phenomena of the structures will be discussed. Particularly carbon nanoribbons and CNTs have many interesting physical properties, and have the potential for device applications. Our research interests include the study of electronic structures, electrical and thermal transport properties of the carbon structures. Results are produced analytically as well as by simulation. The numerical simulations are conducted using various tools such as Visual Molecular Dynamics (VMD), Large Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS), NanoHub at Purdue University and the Beowulf Cluster at Ball State University.

  1. Mechanical and thermal properties of the Czech marbles

    NASA Astrophysics Data System (ADS)

    Čáchová, Monika; Koňáková, Dana; Vejmelková, Eva; Keppert, Martin; Černý, Robert

    2016-06-01

    The paper is dealing with selected parameters of four marbles with respect to their utilization as building materials. Stones from four function quarries in the Czech Republic were chosen and scopes of physical properties were determined. Basic physical, mechanical and thermal properties belong among studied characteristics. Bulk density of studied marbles is in average 2750 kg/m3, matrix density 2770 kg/m3, open porosity 0.7%. Pore structure show similar distributions. Mechanical properties show more differences; however minimal value of compressive strength was 66.5 MPa, while maximum was 174 MPa. Thermal conductivity of studied marbles was about 2.955 W/mK. Last measured characteristic was specific heat capacity; its average value was 609 J/kgK.

  2. Calculation of Electronic Absorption Spectra with Account of Thermal Geometry Fluctuations

    NASA Astrophysics Data System (ADS)

    Guzha, Maris V.; Svitenkov, Andrew I.

    2016-08-01

    An influence of thermal fluctuations of molecule's geometry on calculated electronic-absorption Vis/Uv spectra is considered. Paper presents the quantum chemical modeling of the electronic-absorption spectra for the collection of graphene samples (44, 56, 60, 68 atoms). The calculations were performed by time dependent density functional theory (TDDFT) method in combination with molecular dynamics (MD) simulation at T=300 K. The noticeable changing of spectra relative to single point TDDFT calculation was discovered for two of four structures. We associate achieved results with perturbation of hydrogen and carbon atoms on the edges of the structures. We believe that suggested methodology will be useful in application engineering researches of novel molecules and molecular complexes.

  3. Thermal properties measurement of dry bulk materials with a cylindrical three layers device

    NASA Astrophysics Data System (ADS)

    Jannot, Y.; Degiovanni, A.

    2013-09-01

    This paper presents a new method dedicated to thermal properties (conductivity and diffusivity) measurement of dry bulk materials including powders. The cylindrical three layers experimental device (brass/bulk material/stainless steel) and the principle of the measurement method based on a crenel thermal excitation are presented. The one-dimensional modeling of the system is used for a sensitivity analysis and to calculate the standard deviation of the estimation error. Experimental measurements are carried out on three bulk materials: glass beads, cork granules, and expanded polystyrene beads. The estimated thermal properties are compared with the values obtained by other measurement methods. Results are in good agreement with theoretical predictions: both thermal conductivity and diffusivity can be estimated with a good accuracy for low density material like cork granules or expanded polystyrene beads since only thermal diffusivity can be estimated for heavier materials like glass beads. It is finally shown that this method like all transient methods is not suited to the thermal characterization of wet bulk materials.

  4. Thermophysical and Thermomechanical Properties of Thermal Barrier Coating Systems

    NASA Technical Reports Server (NTRS)

    Zhu, Dongming; Miller, Robert A.

    2000-01-01

    Thermal barrier coatings have been developed for advanced gas turbine and diesel engine applications to improve engine reliability and fuel efficiency. However, the issue of coating durability under high temperature cyclic conditions is still of major concern. The coating failure is closely related to thermal stresses and oxidation in the coating systems. Coating shrinkage cracking resulting from ceramic sintering and creep at high temperatures can further accelerate the coating failure process. The purpose of this paper is to address critical issues such as ceramic sintering and creep, thermal fatigue and their relevance to coating life prediction. Novel test approaches have been established to obtain critical thermophysical and thermomechanical properties of the coating systems under near-realistic temperature and stress gradients encountered in advanced engine systems. Emphasis is placed on the dynamic changes of the coating thermal conductivity and elastic modulus, fatigue and creep interactions, and resulting failure mechanisms during the simulated engine tests. Detailed experimental and modeling results describing processes occurring in the thermal barrier coating systems provide a framework for developing strategies to manage ceramic coating architecture, microstructure and properties.

  5. Characterization of thermal properties of municipal solid waste landfills.

    PubMed

    Faitli, József; Magyar, Tamás; Erdélyi, Attila; Murányi, Attila

    2015-02-01

    Municipal waste landfills represent not only a source of landfill gases, but a source of thermal energy as well. The heat in landfills is generated by physical, chemical and microbiological processes. The goal of our study was to characterize the thermal properties of municipal solid waste (MSW) samples of the given landfill. A new apparatus was designed and constructed to measure heat flow. A systematic test series of 17 discrete measurements was carried out with municipal waste samples of 1.0-1.7 m(3). The thermal conductivity, heat diffusivity and specific heat capacity of the samples were determined. Analysing the results of the sampling and our experiments it was realized that the theoretical fundaments should be clarified. Two theories were developed for the serial and for the parallel heat flow in three phase disperse systems. The serial and parallel models resulted in different theoretical estimations. The measured thermal conductivity and heat diffusivity were better characterized by the parallel heat flow estimations. The results show that heat can flow parallel in solid, liquid and gas phases. Characterization of thermal properties serves to establish the fundament of heat extraction from municipal waste landfills.

  6. Thermal Properties of Oxides With Magnetoplumbite Structure for Advanced Thermal Barrier Coatings

    NASA Technical Reports Server (NTRS)

    Bansal, Narottam P.; Zhu, Dongming; Eslamloo-Grami, Maryam

    2007-01-01

    Oxides having magnetoplumbite structure are promising candidate materials for applications as high temperature thermal barrier coatings because of their high thermal stability, high thermal expansion, and low thermal conductivity. In this study, powders of LaMgAl11O19, GdMgAl11O19, SmMgAl11O19, and Gd0.7Yb0.3MgAl11O19 magnetoplumbite oxides were synthesized by citric acid sol-gel method and hot pressed into disk specimens. The thermal expansion coefficients (CTE) of these oxide materials were measured from room temperature to 1500 C. The average CTE value was found to be approx.9.6x10(exp -6)/C. Thermal conductivity of these magnetoplumbite-based oxide materials was also evaluated using steady-state laser heat flux test method. The effects of doping on thermal properties were also examined. Thermal conductivity of the doped Gd0.7Yb0.3MgAl11O19 composition was found to be lower than that of the undoped GdMgAl11O19. In contrast, thermal expansion coefficient was found to be independent of the oxide composition and appears to be controlled by the magnetoplumbite crystal structure. Thermal conductivity testing of LaMgAl11O19 and LaMnAl11O19 magnetoplumbite oxide coatings plasma sprayed on NiCrAlY/Rene N5 superalloy substrates indicated resistance of these coatings to sintering even at temperatures as high as 1600 C.

  7. Structural, electronic, mechanical, and thermodynamic properties of UN 2: Systematic density functional calculations

    NASA Astrophysics Data System (ADS)

    Lu, Yong; Wang, Bao-Tian; Li, Rong-Wu; Shi, Hong-Liang; Zhang, Ping

    2011-03-01

    We have performed a comparative study of UN 2 and β-U 2N 3using the generalized gradient approximation (GGA) and the GGA + U approaches based on the density functional theory (DFT). The lattice parameters obtained from the GGA + U calculations can be ameliorated appreciably, however, the density of states (DOS) is insensitive to Hubbard U for both compounds. Our Bader analysis shows that the effective charges increase with decreasing U:N ratio (from UN to UN 2). The f electrons in UN 2 and β-U 2N 3 seem less localized than that in UN phase. The effects of Hubbard U on mechanical properties is evident, while the phonon dispersion depends weakly on the changes of Hubbard U. Based on our phonon dispersion data, the lattice vibration energy, thermal expansion, and specific heat are obtained by utilizing the quasiharmonic approximation (QHA).

  8. Thermal, epithermal and thermalized neutron attenuation properties of ilmenite-serpentine heat resistant concrete shield

    NASA Astrophysics Data System (ADS)

    Kany, A. M. I.; El-Gohary, M. I.; Kamal, S. M.

    1994-07-01

    Experimental measurements were carried out to study the attenuation properties of low-energy neutrons transmitted through unheated and preheated barries of heavy-weight, highly hydrated and heat-resistant concrete shields. The concrete shields under investigation have been prepared from naturally occurring ilmenite and serpentine Egyptian ores. A collimated beam obtained from an Am-Be source was used as a source of neutrons, while the measurements of total thermal, epithermal, and thermalized neutron fluxes were performed using a BF-3 detector, multichannel analyzer and Cd filter. Results show that the ilmenite-serpentine concrete proved to be a better thermal, epithermal and thermalized neutron attenuator than the ordinary concrete especially at a high temperature of concrete exposure.

  9. Fabrication, characterization, and thermal property evaluation of silver nanofluids

    NASA Astrophysics Data System (ADS)

    Noroozi, Monir; Radiman, Shahidan; Zakaria, Azmi; Soltaninejad, Sepideh

    2014-11-01

    Silver nanoparticles were successfully prepared in two different solvents using a microwave heating technique, with various irradiation times. The silver nanoparticles were dispersed in polar liquids (distilled water and ethylene glycol) without any other reducing agent, in the presence of the stabilizer polyvinylpyrrolidone (PVP). The optical properties, thermal properties, and morphology of the synthesized silver particles were characterized using ultraviolet-visible spectroscopy, photopyroelectric technique, and transmission electron microscopy. It was found that for the both solvents, the effect of microwave irradiation was mainly on the particles distribution, rather than the size, which enabled to make stable and homogeneous silver nanofluids. The individual spherical nanostructure of self-assembled nanoparticles has been formed during microwave irradiation. Ethylene glycol solution, due to its special properties, such as high dielectric loss, high molecular weight, and high boiling point, can serve as a good solvent for microwave heating and is found to be a more suitable medium than the distilled water. A photopyroelectric technique was carried out to measure thermal diffusivity of the samples. The precision and accuracy of this technique was established by comparing the measured thermal diffusivity of the distilled water and ethylene glycol with values reported in the literature. The thermal diffusivity ratio of the silver nanofluids increased up to 1.15 and 1.25 for distilled water and ethylene glycol, respectively.

  10. WETAIR: A computer code for calculating thermodynamic and transport properties of air-water mixtures

    NASA Technical Reports Server (NTRS)

    Fessler, T. E.

    1979-01-01

    A computer program subroutine, WETAIR, was developed to calculate the thermodynamic and transport properties of air water mixtures. It determines the thermodynamic state from assigned values of temperature and density, pressure and density, temperature and pressure, pressure and entropy, or pressure and enthalpy. The WETAIR calculates the properties of dry air and water (steam) by interpolating to obtain values from property tables. Then it uses simple mixing laws to calculate the properties of air water mixtures. Properties of mixtures with water contents below 40 percent (by mass) can be calculated at temperatures from 273.2 to 1497 K and pressures to 450 MN/sq m. Dry air properties can be calculated at temperatures as low as 150 K. Water properties can be calculated at temperatures to 1747 K and pressures to 100 MN/sq m. The WETAIR is available in both SFTRAN and FORTRAN.

  11. Monte Carlo Calculation of Thermal Neutron Inelastic Scattering Cross Section Uncertainties by Sampling Perturbed Phonon Spectra

    NASA Astrophysics Data System (ADS)

    Holmes, Jesse Curtis

    Nuclear data libraries provide fundamental reaction information required by nuclear system simulation codes. The inclusion of data covariances in these libraries allows the user to assess uncertainties in system response parameters as a function of uncertainties in the nuclear data. Formats and procedures are currently established for representing covariances for various types of reaction data in ENDF libraries. This covariance data is typically generated utilizing experimental measurements and empirical models, consistent with the method of parent data production. However, ENDF File 7 thermal neutron scattering library data is, by convention, produced theoretically through fundamental scattering physics model calculations. Currently, there is no published covariance data for ENDF File 7 thermal libraries. Furthermore, no accepted methodology exists for quantifying or representing uncertainty information associated with this thermal library data. The quality of thermal neutron inelastic scattering cross section data can be of high importance in reactor analysis and criticality safety applications. These cross sections depend on the material's structure and dynamics. The double-differential scattering law, S(alpha, beta), tabulated in ENDF File 7 libraries contains this information. For crystalline solids, S(alpha, beta) is primarily a function of the material's phonon density of states (DOS). Published ENDF File 7 libraries are commonly produced by calculation and processing codes, such as the LEAPR module of NJOY, which utilize the phonon DOS as the fundamental input for inelastic scattering calculations to directly output an S(alpha, beta) matrix. To determine covariances for the S(alpha, beta) data generated by this process, information about uncertainties in the DOS is required. The phonon DOS may be viewed as a probability density function of atomic vibrational energy states that exist in a material. Probable variation in the shape of this spectrum may be

  12. Effects of thermal cycling on magnetic properties of lunar analogs

    NASA Technical Reports Server (NTRS)

    Barron, A. M.; Shive, P. N.

    1984-01-01

    An experimental study has been performed to determine whether stresses associated with thermal cycling cracks can affect the coercivity of remanence carried by iron in lunar samples. Initially, samples were cycled up to 100 times in a refrigerator over a period of about 30 min per cycle. In a second set of experiments, samples were dipped directly into liquid nitrogen up to 100 times at about 1 min per cycle. Comparison of AF demagnetization curves of weak field anhysteretic remanent magnetization before and after cycling revealed no systematic differences. Calculations based on a model of spherical iron grains within olivine or troilite indicate that it is unlikely that the iron will crack under thermal stress. Thus, thermal cycling does not appear to provide an explanation for increasing the stability of remanence in samples from the lunar surface.

  13. Mechanisms of Laser-Tissue Interaction: II. Tissue Thermal Properties

    PubMed Central

    Ansari, Mohammad Ali; Erfanzadeh, Mohsen; Mohajerani, Ezeddin

    2013-01-01

    Laser-tissue interaction is of great interest due to its significant application in biomedical optics in both diagnostic and treatment purposes. Major aspects of the laser-tissue interaction which has to be considered in biomedical studies are the thermal properties of the tissue and the thermal changes caused by the interaction of light and tissue. In this review paper the effects of light on the tissue at different temperatures are discussed. Then, due to the noticeable importance of studying the heat transfer quantitatively, the equations governing this phenomenon are presented. Finally a method of medical diagnosis called thermography and some of its applications are explained. PMID:25606316

  14. Oxyfluorotellurite glasses doped by dysprosium ions. Thermal and optical properties

    NASA Astrophysics Data System (ADS)

    Klimesz, Barbara; Ryba-Romanowski, Witold; Lisiecki, Radosław

    2015-04-01

    The paper shows results of investigation of thermal and optical properties of oxyfluorotellurite (65 - x)TeO2-20ZnF2-12Pb2O5-3Nb2O5-xDy2O3 (x = 0.5, 2 and 5) glass systems. Thermal stability and the onset of crystallization of the materials were monitored by differential thermal analysis (DTA). It was found that characteristic parameters, namely glass transition temperatures (Tg), onset of crystallization temperatures (Tc) and thermal stability criteria ΔT and H' increased with increasing Dy2O3 content indicating that the incorporation of dysprosium ions improves substantially thermal stability of glass system under study. Optical absorption and emission spectra of Dy3+ ions in oxyfluorotellurite glass were investigated at room temperature in the visible (VIS) and near-infrared (NIR) region. Oscillator strengths, phenomenological Judd-Ofelt (JO) intensity parameters Ω2,4,6, radiative transition probabilities, branching ratios and radiative lifetimes of luminescent levels were determined. Decay curves of the 4F9/2 luminescence of incorporated Dy3+ ions were recorded and analysed. Lifetimes and the luminescence dynamics were studied as a function of the Dy2O3 concentration. It was concluded that good thermal stability combined with desirable spectroscopic parameters of investigated dysprosium-doped oxyfluorotellurite glass point at the suitability of this material for the design of UV-excited visible phosphors.

  15. Calculation of thermal inertia from day-night measurements separated by days or weeks

    NASA Technical Reports Server (NTRS)

    Kahle, A. B.; Alley, R. E.

    1985-01-01

    The calculation of the thermal inertia of an area from remotely sensed data involves the measurement of the surface albedo and the determination of the diurnal temperature range of the surface in image format. The temperature-range image is calculated from surface thermal radiance measured as near as possible to the time of maximum surface temperature and (predawn) surface minimum temperature. Ordinarily, both surface-temperature images are measured within the same 12-hour period. If this is impossible, then the measurement of the predawn surface radiance within a 36-hour period has been considered to be adequate, although less satisfactory. The problems arising in connection with the impossibility to conduct measurements within the same 12-hour period are studied, and suggestions are made for cases in which only relative thermal inertia across an area is required. In such cases investigators should consider using the best day-night temperature pairs available, even if not acquired within a 12 to 36 hour period.

  16. Thermoelectric properties of AgSbTe₂ from first-principles calculations

    SciTech Connect

    Rezaei, Nafiseh; Akbarzadeh, Hadi; Hashemifar, S. Javad

    2014-09-14

    The structural, electronic, and transport properties of AgSbTe₂ are studied by using full-relativistic first-principles electronic structure calculation and semiclassical description of transport parameters. The results indicate that, within various exchange-correlation functionals, the cubic Fd3⁻m and trigonal R3⁻m structures of AgSbTe₂ are more stable than two other considered structures. The computed Seebeck coefficients at different values of the band gap and carrier concentration are accurately compared with the available experimental data to speculate a band gap of about 0.1–0.35 eV for AgSbTe₂ compound, in agreement with our calculated electronic structure within the hybrid HSE (Heyd-Scuseria-Ernzerhof) functional. By calculating the semiclassical Seebeck coefficient, electrical conductivity, and electronic part of thermal conductivity, we present the theoretical upper limit of the thermoelectric figure of merit of AgSbTe₂ as a function of temperature and carrier concentration.

  17. Influence of surface scattering on the thermal properties of spatially confined GaN nanofilm

    NASA Astrophysics Data System (ADS)

    Hou, Yang; Zhu, Lin-Li

    2016-08-01

    Gallium nitride (GaN), the notable representative of third generation semiconductors, has been widely applied to optoelectronic and microelectronic devices due to its excellent physical and chemical properties. In this paper, we investigate the surface scattering effect on the thermal properties of GaN nanofilms. The contribution of surface scattering to phonon transport is involved in solving a Boltzmann transport equation (BTE). The confined phonon properties of GaN nanofilms are calculated based on the elastic model. The theoretical results show that the surface scattering effect can modify the cross-plane phonon thermal conductivity of GaN nanostructures completely, resulting in the significant change of size effect on the conductivity in GaN nanofilm. Compared with the quantum confinement effect, the surface scattering leads to the order-of-magnitude reduction of the cross-plane thermal conductivity in GaN nanofilm. This work could be helpful for controlling the thermal properties of GaN nanostructures in nanoelectronic devices through surface engineering. Project supported by the National Natural Science Foundation of China (Grant Nos. 11302189 and 11321202) and the Doctoral Fund of Ministry of Education of China (Grant No. 20130101120175).

  18. Influence of surface scattering on the thermal properties of spatially confined GaN nanofilm

    NASA Astrophysics Data System (ADS)

    Hou, Yang; Zhu, Lin-Li

    2016-08-01

    Gallium nitride (GaN), the notable representative of third generation semiconductors, has been widely applied to optoelectronic and microelectronic devices due to its excellent physical and chemical properties. In this paper, we investigate the surface scattering effect on the thermal properties of GaN nanofilms. The contribution of surface scattering to phonon transport is involved in solving a Boltzmann transport equation (BTE). The confined phonon properties of GaN nanofilms are calculated based on the elastic model. The theoretical results show that the surface scattering effect can modify the cross-plane phonon thermal conductivity of GaN nanostructures completely, resulting in the significant change of size effect on the conductivity in GaN nanofilm. Compared with the quantum confinement effect, the surface scattering leads to the order-of-magnitude reduction of the cross-plane thermal conductivity in GaN nanofilm. This work could be helpful for controlling the thermal properties of GaN nanostructures in nanoelectronic devices through surface engineering. Project supported by the National Natural Science Foundation of China (Grant Nos. 11302189 and 11321202) and the Doctoral Fund of Ministry of Education of China (Grant No. 20130101120175).

  19. Computational Study of the Thermal and Electronic Transport Properties of Rigidly-Interconnected Carbon Nano Foam

    NASA Astrophysics Data System (ADS)

    Park, Sora; Kwon, Young-Kyun; Tománek, David

    2012-02-01

    We study the thermal and electronic transport properties of rigidly-interconnected structures having sp^2 carbon minimal surface called schwarzites. The system consists of core parts composed of schwarzite and interconnection parts with (4,4) carbon nanotube segments [1]. Using direct molecular dynamics simulations with the Tersoff potential, we compute the thermal conductivity of various configurations to explore the dependence on the number of core parts and on the length of interconnection parts. Our calculations show that each core part plays as a scattering center, which reduces the phonon mean free path and thus the thermal conductivity. We also investigate the electronic transport properties of the system by applying the non-equilibrium Green function approach in combination with density functional theory. We explore the effects of different core connectivity and structural defects introduced near the core parts on the electrical conductance. These thermal and electonic properties may be connected to the thermoelectric properties of the schwarzite system.[1] S. Park, K. Kittimanapun, J. S. Ahn, Y.-K. Kwon and D. Tom'anek, J. Phys.: Condens. Matter 22, 334220 (2010).

  20. Thermal and Thermoelectric Properties of Nanostructured Materials and Interfaces

    NASA Astrophysics Data System (ADS)

    Liao, Hao-Hsiang

    Many modern technologies are enabled by the use of thin films and/or nanostructured composite materials. For example, many thermoelectric devices, solar cells, power electronics, thermal barrier coatings, and hard disk drives contain nanostructured materials where the thermal conductivity of the material is a critical parameter for the device performance. At the nanoscale, the mean free path and wavelength of heat carriers may become comparable to or smaller than the size of a nanostructured material and/or device. For nanostructured materials made from semiconductors and insulators, the additional phonon scattering mechanisms associated with the high density of interfaces and boundaries introduces additional resistances that can significantly change the thermal conductivity of the material as compared to a macroscale counterpart. Thus, better understanding and control of nanoscale heat conduction in solids is important scientifically and for the engineering applications mentioned above. In this dissertation, I discuss my work in two areas dealing with nanoscale thermal transport: (1) I describe my development and advancement of important thermal characterization tools for measurements of thermal and thermoelectric properties of a variety of materials from thin films to nanostructured bulk systems, and (2) I discuss my measurements on several materials systems done with these characterization tools. First, I describe the development, assembly, and modification of a time-domain thermoreflectance (TDTR) system that we use to measure the thermal conductivity and the interface thermal conductance of a variety of samples including nanocrystalline alloys of Ni-Fe and Co-P, bulk metallic glasses, and other thin films. Next, a unique thermoelectric measurement system was designed and assembled for measurements of electrical resistivity and thermopower of thermoelectric materials in the temperature range of 20 to 350 °C. Finally, a commercial Anter Flashline 3000 thermal

  1. Calculation and comparison of thermal effect in laser diode pumped slab lasers with different pumping structures

    NASA Astrophysics Data System (ADS)

    Huang, Feng; Jiang, Nan; Wang, Yuefeng; Dong, Wei; Niu, Yanxiong

    2008-03-01

    Laser diode (LD) pumped slab laser, as an important high average power solid-state laser, is a promising laser source in military and industrial fields. The different laser diode pumping structures lead to different thermal effect in the slab gain medium. The thermal and stress analysis of slab laser with different pumping structure are performed by finite element analysis (FEA) with the software program ANSYS. The calculation results show that the face pumped and cooled laser results in a near one-dimension temperature distribution and eliminates thermal stress induced depolarization. But the structure is low pump efficiency due to the small thickness of slabs and the requirement to cool and pump through the same faces. End-pumped slab laser is high pump efficiency and excellent mode match, but its pumping arrangement is fairly complicated. The edge-pumped face-cooling slab laser's pump efficiency is better than face-pumping, and its pumping structure is simpler than end-pumped laser, but the tensile stress on surfaces may initiate failure of the gain medium so it is important to design so that the stress is well below the stress fracture limit. The comparison of the thermal effects with different pumping structure shows that, the edge-pumped slab laser has engineering advantages in high power slab laser's application. Furthermore, the end-pumped slab laser tends to get the best beam quality, so it is fit for the application which has a special requirement on laser beam quality.

  2. Thermal properties of poly(3-hydroxybutyrate)/vegetable fiber composites

    NASA Astrophysics Data System (ADS)

    Vitorino, Maria B. C.; Reul, Lízzia T. A.; Carvalho, Laura H.; Canedo, Eduardo L.

    2015-05-01

    The present work studies the thermal properties of composites of poly(3-hydroxybutyrate) (PHB) - a fully biodegradable semi-crystalline thermo-plastic obtained from renewable resources through low-impact biotechno-logical process, biocompatible and non-toxic - and vegetable fiber from the fruit (coconut) of babassu palm tree. PHB is a highly crystalline resin and this characteristic leads to suboptimal properties in some cases. Consequently, thermal properties, in particular those associated with the crystallization of the matrix, are important to judge the suitability of the compounds for specific applications. PHB/babassu composites with 0-50% load were prepared in an internal mixer. Two different types of babassu fibers with two different particle size ranges were compounded with PHB and test specimens molded by compression. Melting and crystallization behavior were studied by differential scanning calorimetry (DSC) at heating/cooling rates between 2 and 30°C/min. Several parameters, including melting point, crystallization temperature, crystallinity, and rate of crystallization, were estimated as functions of load and heating/cooling rates. Results indicate that fibers do not affect the melting process, but facilitate crystallization from the melt. Crystallization temperatures are 30 to 40°C higher for the compounds compared with the neat resin. However, the amount of fiber added has little effect on crystallinity and the degree of crystallinity is hardly affected by the load. Fiber type and initial particle size do not have a significant effect on thermal properties.

  3. First-principle calculations of thermodynamic properties of ZrC and ZrN at high pressures and high temperatures

    NASA Astrophysics Data System (ADS)

    Abdollahi, Arash

    2013-02-01

    Ab initio calculations for the thermal properties of ZrC and ZrN have been performed by using the projector augmented-wave (PAW) method within the generalized gradient approximation (GGA). Pressure-temperature-dependent thermodynamic properties including the bulk modulus, thermal expansion, thermal expansion coefficient, heat capacity at constant volume and constant pressure were calculated using three different models based on the quasi-harmonic approximation (QHA): the Debye-Slater model, Debye-Grüneisen model and full quasi-harmonic model (that requires the phonon density of states at each calculated volume). Also the empirical energy corrections are applied to the results of three models. The calculated values are in good agreement with experimental results. It is found that the full quasi-harmonic model provides more accurate estimates in comparison with the other models.

  4. Thermal transport in porous Si nanowires from approach-to-equilibrium molecular dynamics calculations

    NASA Astrophysics Data System (ADS)

    Cartoixà, Xavier; Dettori, Riccardo; Melis, Claudio; Colombo, Luciano; Rurali, Riccardo

    2016-07-01

    We study thermal transport in porous Si nanowires (SiNWs) by means of approach-to-equilibrium molecular dynamics simulations. We show that the presence of pores greatly reduces the thermal conductivity, κ, of the SiNWs as long mean free path phonons are suppressed. We address explicitly the dependence of κ on different features of the pore topology—such as the porosity and the pore diameter—and on the nanowire (NW) geometry—diameter and length. We use the results of the molecular dynamics calculations to tune an effective model, which is capable of capturing the dependence of κ on porosity and NW diameter. The model illustrates the failure of Matthiessen's rule to describe the coupling between boundary and pore scattering, which we account for by the inclusion of an additional empirical term.

  5. Electronic and thermal properties of TiFe{sub 2} compound: An ab initio study

    SciTech Connect

    Sathyakumari, V. S.; Sankar, S. Mahalakshmi, K.; Subashree, G.; Krithiga, R.

    2015-06-24

    A systematic study of electronic, and thermal properties such as the Density of states, Fermi energy, Debye temperature and specific heat coefficient, has been carried out using the results of electronic bandstructure and related characteristics of the Laves phase compound, TiFe{sub 2}. Computation of electronic bandstructure and associated properties has been carried out using the tight-binding-linear-muffin-tin-orbital (TB-LMTO) method within atomic sphere approximation (ASA). The calculated values are compared with the available results of literature.

  6. Strain-modulated electronic and thermal transport properties of two-dimensional O-silica

    NASA Astrophysics Data System (ADS)

    Han, Yang; Qin, Guangzhao; Jungemann, Christoph; Hu, Ming

    2016-07-01

    Silica is one of the most abundant materials in the Earth’s crust and is a remarkably versatile and important engineering material in various modern science and technology. Recently, freestanding and well-ordered two-dimensional (2D) silica monolayers with octahedral (O-silica) building blocks were found to be theoretically stable by (Wang G et al 2015 J. Phys. Chem. C 119 15654-60). In this paper, by performing first-principles calculations, we systematically investigated the electronic and thermal transport properties of 2D O-silica and also studied how these properties can be tuned by simple mechanical stretching. Unstrained 2D O-silica is an insulator with an indirect band gap of 6.536 eV. The band gap decreases considerably with bilateral strain up to 29%, at which point a semiconductor-metal transition occurs. More importantly, the in-plane thermal conductivity of freestanding 2D O-silica is found to be unusually high, which is around 40 to 50 times higher than that of bulk α-quartz and more than two orders of magnitude higher than that of amorphous silica. The thermal conductivity of O-silica decreases by almost two orders of magnitude when the bilateral stretching strain reaches 10%. By analyzing the mode-dependent phonon properties and phonon-scattering channel, the phonon lifetime is found to be the dominant factor that leads to the dramatic decrease of the lattice thermal conductivity under strain. The very sensitive response of both band gap and phonon transport properties to the external mechanical strain will enable 2D O-silica to easily adapt to the different environment of realistic applications. Our study is expected to stimulate experimental exploration of further physical and chemical properties of 2D silica systems, and offers perspectives on modulating the electronic and thermal properties of related low-dimensional structures for applications such as thermoelectric, photovoltaic, and optoelectronic devices.

  7. Strain-modulated electronic and thermal transport properties of two-dimensional O-silica.

    PubMed

    Han, Yang; Qin, Guangzhao; Jungemann, Christoph; Hu, Ming

    2016-07-01

    Silica is one of the most abundant materials in the Earth's crust and is a remarkably versatile and important engineering material in various modern science and technology. Recently, freestanding and well-ordered two-dimensional (2D) silica monolayers with octahedral (O-silica) building blocks were found to be theoretically stable by (Wang G et al 2015 J. Phys. Chem. C 119 15654-60). In this paper, by performing first-principles calculations, we systematically investigated the electronic and thermal transport properties of 2D O-silica and also studied how these properties can be tuned by simple mechanical stretching. Unstrained 2D O-silica is an insulator with an indirect band gap of 6.536 eV. The band gap decreases considerably with bilateral strain up to 29%, at which point a semiconductor-metal transition occurs. More importantly, the in-plane thermal conductivity of freestanding 2D O-silica is found to be unusually high, which is around 40 to 50 times higher than that of bulk α-quartz and more than two orders of magnitude higher than that of amorphous silica. The thermal conductivity of O-silica decreases by almost two orders of magnitude when the bilateral stretching strain reaches 10%. By analyzing the mode-dependent phonon properties and phonon-scattering channel, the phonon lifetime is found to be the dominant factor that leads to the dramatic decrease of the lattice thermal conductivity under strain. The very sensitive response of both band gap and phonon transport properties to the external mechanical strain will enable 2D O-silica to easily adapt to the different environment of realistic applications. Our study is expected to stimulate experimental exploration of further physical and chemical properties of 2D silica systems, and offers perspectives on modulating the electronic and thermal properties of related low-dimensional structures for applications such as thermoelectric, photovoltaic, and optoelectronic devices. PMID:27199352

  8. Strain-modulated electronic and thermal transport properties of two-dimensional O-silica

    NASA Astrophysics Data System (ADS)

    Han, Yang; Qin, Guangzhao; Jungemann, Christoph; Hu, Ming

    2016-07-01

    Silica is one of the most abundant materials in the Earth’s crust and is a remarkably versatile and important engineering material in various modern science and technology. Recently, freestanding and well-ordered two-dimensional (2D) silica monolayers with octahedral (O-silica) building blocks were found to be theoretically stable by (Wang G et al 2015 J. Phys. Chem. C 119 15654–60). In this paper, by performing first-principles calculations, we systematically investigated the electronic and thermal transport properties of 2D O-silica and also studied how these properties can be tuned by simple mechanical stretching. Unstrained 2D O-silica is an insulator with an indirect band gap of 6.536 eV. The band gap decreases considerably with bilateral strain up to 29%, at which point a semiconductor–metal transition occurs. More importantly, the in-plane thermal conductivity of freestanding 2D O-silica is found to be unusually high, which is around 40 to 50 times higher than that of bulk α-quartz and more than two orders of magnitude higher than that of amorphous silica. The thermal conductivity of O-silica decreases by almost two orders of magnitude when the bilateral stretching strain reaches 10%. By analyzing the mode-dependent phonon properties and phonon-scattering channel, the phonon lifetime is found to be the dominant factor that leads to the dramatic decrease of the lattice thermal conductivity under strain. The very sensitive response of both band gap and phonon transport properties to the external mechanical strain will enable 2D O-silica to easily adapt to the different environment of realistic applications. Our study is expected to stimulate experimental exploration of further physical and chemical properties of 2D silica systems, and offers perspectives on modulating the electronic and thermal properties of related low-dimensional structures for applications such as thermoelectric, photovoltaic, and optoelectronic devices.

  9. Buoyancy effects in overcooling transients calculated for the NRC pressurized thermal shock study

    SciTech Connect

    Theofanous, T G; Iyer, K; Nourbakhsh, H P; Gherson, P

    1986-05-01

    The thermal-hydraulic responses of three PWRs (Oconee, Calvert Cliffs, and H.B. Robinson), to postulated Pressurized Thermal Shock (PTS) scenarios, which were originally determined by RELAP5 and TRAC calculations, are being further developed here with regard to buoyancy/stratification effects. These three PWRs were the subject of the NRC PTS study, and the present results helped define the thermal-hydraulic conditions utilized in the fracture mechanics calculations carried out at ORNL. The computer program REMIX, which is based on the Regional Mixing Model (RMM), was the analytical tool employed, while Purdue's 1/2-Scale HPI Thermal Mixing facility provided the basis for experimental support. Important mixing and wall heat transfer regimes are delineated on the basis of these results. We conclude that stratification is important only in cases of complete loop stagnation and that mixed-convection effects are important for downcomer flow velocities below approx.0.25 m/s. The stratification is small in magnitude, however it is important in creating a recirculating flow pattern which activates the lower plenum, pump and loop seal volumes, to participate in the mixing process. This mixing process together with the heat input from the wall metal significantly impact the cooldown rates. Heat transfer in the plume region is dominated by forced convection. On the other hand, the presence of the Reactor Pressure Vessel (RPV) wall cladding and wall conduction significantly dampen the free convection effects in the low velocity, mixed-convection, regime. For the stagnant loop cases, all locations outside the plume region are included in this regime. In the presence of natural loop circulation and a uniformly distributed downcomer flow, the mixed convection regime is also expected, however, the forced convection regime can also be observed in highly asymmetric flow behavior.

  10. TOPAZ2D heat transfer code users manual and thermal property data base

    NASA Astrophysics Data System (ADS)

    Shapiro, A. B.; Edwards, A. L.

    1990-05-01

    TOPAZ2D is a two dimensional implicit finite element computer code for heat transfer analysis. This user's manual provides information on the structure of a TOPAZ2D input file. Also included is a material thermal property data base. This manual is supplemented with The TOPAZ2D Theoretical Manual and the TOPAZ2D Verification Manual. TOPAZ2D has been implemented on the CRAY, SUN, and VAX computers. TOPAZ2D can be used to solve for the steady state or transient temperature field on two dimensional planar or axisymmetric geometries. Material properties may be temperature dependent and either isotropic or orthotropic. A variety of time and temperature dependent boundary conditions can be specified including temperature, flux, convection, and radiation. Time or temperature dependent internal heat generation can be defined locally be element or globally by material. TOPAZ2D can solve problems of diffuse and specular band radiation in an enclosure coupled with conduction in material surrounding the enclosure. Additional features include thermally controlled reactive chemical mixtures, thermal contact resistance across an interface, bulk fluid flow, phase change, and energy balances. Thermal stresses can be calculated using the solid mechanics code NIKE2D which reads the temperature state data calculated by TOPAZ2D. A three dimensional version of the code, TOPAZ3D is available.

  11. Fuel Thermo-physical Characterization Project: Evaluation of Models to Calculate Thermal Diffusivity of Layered Composites

    SciTech Connect

    Burkes, Douglas; Casella, Amanda J.; Gardner, Levi D.; Casella, Andrew M.; Huber, Tanja K.; Breitkreutz, Harald

    2015-02-11

    The Office of Material Management and Minimization Fuel Thermo-physical Characterization Project at Pacific Northwest National Laboratory (PNNL) is tasked with using PNNL facilities and processes to receive irradiated low enriched uranium-molybdenum fuel plate samples and perform analyses in support of the Office of Material Management and Minimization Reactor Conversion Program. This work is in support of the Fuel Development Pillar that is managed by Idaho National Laboratory. A key portion of the scope associated with this project was to measure the thermal properties of fuel segments harvested from plates that were irradiated in the Advanced Test Reactor. Thermal diffusivity of samples prepared from the fuel segments was measured using laser flash analysis. Two models, one developed by PNNL and the other developed by the Technische Universität München (TUM), were evaluated to extract the thermal diffusivity of the uranium-molybdenum alloy from measurements made on the irradiated, layered composites. The experimental data of the “TC” irradiated fuel segment was evaluated using both models considering a three-layer and five-layer system. Both models are in acceptable agreement with one another and indicate that the zirconium diffusion barrier has a minimal impact on the overall thermal diffusivity of the monolithic U-Mo fuel.

  12. Calculation of Thermally-Induced Displacements in Spherically Domed Ion Engine Grids

    NASA Technical Reports Server (NTRS)

    Soulas, George C.

    2006-01-01

    An analytical method for predicting the thermally-induced normal and tangential displacements of spherically domed ion optics grids under an axisymmetric thermal loading is presented. A fixed edge support that could be thermally expanded is used for this analysis. Equations for the displacements both normal and tangential to the surface of the spherical shell are derived. A simplified equation for the displacement at the center of the spherical dome is also derived. The effects of plate perforation on displacements and stresses are determined by modeling the perforated plate as an equivalent solid plate with modified, or effective, material properties. Analytical model results are compared to the results from a finite element model. For the solid shell, comparisons showed that the analytical model produces results that closely match the finite element model results. The simplified equation for the normal displacement of the spherical dome center is also found to accurately predict this displacement. For the perforated shells, the analytical solution and simplified equation produce accurate results for materials with low thermal expansion coefficients.

  13. Characterizing Thermal Properties of Melting Te Semiconductor: Thermal Diffusivity Measurements and Simulation

    NASA Technical Reports Server (NTRS)

    Zhu, Shen; Li, C.; Su, Ching-Hua; Lin, B.; Ben, H.; Scripa, R. N.; Lehoczky, S. L.; Curreri, Peter A. (Technical Monitor)

    2002-01-01

    Tellurium is an element for many II-VI and I-III-VI(sub 2) compounds that are useful materials for fabricating many devices. In the melt growth techniques, the thermal properties of the molten phase are important parameter for controlling growth process to improve semiconducting crystal quality. In this study, thermal diffusivity of molten tellurium has been measured by a laser flash method in the temperature range from 500 C to 900 C. A pulsed laser with 1064 nm wavelength is focused on one side of the measured sample. The thermal diffusivity can be estimated from the temperature transient at the other side of the sample. A numerical simulation based on the thermal transport process has been also performed. By numerically fitting the experimental results, both the thermal conductivity and heat capacity can be derived. A relaxation phenomenon, which shows a slow drift of the measured thermal conductivity toward the equilibrium value after cooling of the sample, was observed for the first time. The error analysis and the comparison of the results to published data measured by other techniques will be discussed.

  14. Characterizing Thermal Properties of Melting Te Semiconductor: Thermal Diffusivity Measurements and Simulation

    NASA Technical Reports Server (NTRS)

    Zhu, Shen; Su, Ching-Hua; Li, C.; Lin, B.; Ben, H.; Scripa, R. N.; Lehoczky, S. L.; Curreri, Peter A. (Technical Monitor)

    2002-01-01

    Tellurium is an element for many II-VI and I-III-VI(sub 2) compounds that are useful materials for fabricating many devises. In the melt growth techniques, the thermal properties of the molten phase are important parameter for controlling growth process to improve semiconducting crystal quality. In this study, thermal diffusivity of molten tellurium has been measured by a laser flash method in the temperature range from 500 C to 900 C. A pulsed laser with 1064 nm wavelength is focused on one side of the measured sample. The thermal diffusivity can be estimated from the temperature transient at the other side of the sample. A numerical simulation based on the thermal transport process has been also performed. By numerically fitting the experimental results, both the thermal conductivity and heat capacity can be derived. A relaxation phenomenon, which shows a slow drift of the measured thermal conductivity toward the equilibrium value after cooling of the sample, was observed for the first time. The error analysis and the comparison of the results to published data measured by other techniques will be discussed in the presentation.

  15. Rheological and thermal properties of PP-based WPC

    NASA Astrophysics Data System (ADS)

    Mazzanti, V.; Mollica, F.; El Kissi, N.

    2014-05-01

    Wood Plastic Composite (WPC) has attracted great interest in outdoor building products for the reduced cost and the possibility of using recycled materials. Nevertheless the material shows two problems: the large viscosity due to the presence of high concentrations of filler and the degradation of cellulose during processing The aim of this work was to investigate the rheological and thermal properties of WPC. The material used for the experiments was a commercial PP-based WPC compound, with different concentrations of natural fibers (30, 50, 70% wt.). The thermal properties were studied to check for degradation of natural fibers during the subsequent rheological tests. Analyzing the storage and loss moduli and the complex viscosity curves obtained using a parallel plate rheometer it was possible to observe some features related to the viscoelastic nature of the composite.

  16. Transport properties and microstructural characteristics of a thermally cracked mylonite

    NASA Astrophysics Data System (ADS)

    Le Ravalec, M.; Darot, M.; Reuschlé, T.; Guéguen, Y.

    1996-03-01

    An experimental study was carried out on a granitic mylonite (La Bresse, France) to analyze the influence of pore microstructure on transport properties. Different crack networks were obtained by a controlled thermal treatment. Microstructures were analyzed by means of gas adsorption and mercury porosimetry. Transport properties have been investigated by measuring gas permeability and electrical conductivity. The dependence of permeability on confining pressure shows an exponential decrease, characteristic of a porosity made of cracks. Correlations between measured parameters have been analyzed by comparing them with relations deduced from theoretical models. Linking the formation factor to the porosity leads to a rather low tortuosity value (about 2.4), characterizing a medium with a well connected porosity. Correlation between permeability k and formation factor F leads to a power-law relation k ∝ F -n where n≈2.9, which is consistent with a crack model describing the behavior of the thermally treated rock.

  17. Effect of thermal modification on rheological properties of polyethylene blends

    SciTech Connect

    Siriprumpoonthum, Monchai; Nobukawa, Shogo; Yamaguchi, Masayuki; Satoh, Yasuo; Sasaki, Hiroko

    2014-03-15

    We examined the effects of thermal modification under flow field on the rheological properties of linear low-density polyethylene (LLDPE) with high molecular weight, low-density polyethylene (LDPE), and their blends, without thermal stabilizer. Although structural changes during processing are not detected by size extrusion chromatography or nuclear magnetic resonance spectroscopy, linear viscoelastic properties changed greatly, especially for the LLDPE. A cross-linking reaction took place, leading to, presumably, star-shaped long-chain branches. Consequently, the modified LLDPE, having high zero-shear viscosity, became a thermorheologically complex melt. Moreover, it should be noted that the drawdown force, defined as the uniaxial elongational force at a constant draw ratio, was significantly enhanced for the blends. Enhancement of elongational viscosity was also detected. The drawdown force and elongational viscosity are marked for the thermally modified blend as compared with those for the blend of thermally modified pure components. Intermolecular cross-linking reactions between LDPE and LLDPE, yielding polymers with more than two branch points per chain, result in marked strain-hardening in the elongational viscosity behavior even at small strain. The recovery curve of the oscillatory modulus after the shear modification is further evidence of a branched structure.

  18. Effect of cryogenic treatment on thermal conductivity properties of copper

    NASA Astrophysics Data System (ADS)

    Nadig, D. S.; Ramakrishnan, V.; Sampathkumaran, P.; Prashanth, C. S.

    2012-06-01

    Copper exhibits high thermal conductivity properties and hence it is extensively used in cryogenic applications like cold fingers, heat exchangers, etc. During the realization of such components, copper undergoes various machining operations from the raw material stage to the final component. During these machining processes, stresses are induced within the metal resulting in internal stresses, strains and dislocations. These effects build up resistance paths for the heat carriers which transfer heat from one location to the other. This in turn, results in reduction of thermal conductivity of the conducting metal and as a result the developed component will not perform as per expectations. In the process of cryogenic treatment, the metal samples are exposed to cryogenic temperature for extended duration of time for 24 hours and later tempered. During this process, the internal stresses and strains are reduced with refinement of the atomic structure. These effects are expected to favourably improve thermal conductivity properties of the metal. In this experimental work, OFHC copper samples were cryotreated for 24 hours at 98 K and part of them were tempered at 423K for one hour. Significant enhancement of thermal conductivity values were observed after cryotreating and tempering the copper samples.

  19. Thermal properties of the Tin odd isotopes 117,119,121Sn

    NASA Astrophysics Data System (ADS)

    Kadi, H.; Benhamouda, N.

    2016-07-01

    We propose to study the thermal properties of the odd isotopes of Tin: 117,119,121Sn. To this end, one used two methods to evaluate the properties of these elements. The first theoretical consideration uses a simple prescription to perform the calculation of these properties based on those of even-even neighboring isotopes, assuming the quasi-particle entropy extensivity. The even-even elements are treated as part of the Modified Lipkin-Nogami (MLN) method that allows to take into account the quantal and statistical fluctuations. The second theoretical approach consists of the generalization of the MLN formalism in the case of odd systems, by using the blocking technique. Then, this approach is applied to evaluate the thermal properties of the considered elements. The obtained results by both theoretical approaches are compared to the experimental data. The latter are deduced from the experimental level density within the canonical ensemble. It appears that the assumption of quasi-particle entropy extensivity at low excitation energy allows a simple and an effective treatment of thermal properties of odd nuclei. Indeed, this approach allows to give a good reproduction of experimental data in the particular in the region where the pairing transition occurs.

  20. Detonation Properties and Thermal Behavior of FOX-7-Based Explosives

    NASA Astrophysics Data System (ADS)

    Trzciński, W. A.; Cudziło, S.; Chyłek, Z.; Szymańczyk, L.

    2013-01-01

    Phlegmatized FOX-7 (1,1-diamino-2,2-dinitroethylene, DADNE) and mixtures with cyclotetramethylene tetranitramine (HMX) were prepared and their detonation properties (the detonation velocity, detonation pressure, acceleration ability, and detonation energy) were investigated. The sensitivity of these compositions to mechanical stimuli (friction, impact, and shock wave) were determined, and the thermal stability and compatibility of the components were tested. This work furthers the investigation into new compositions for low vulnerability ammunition.

  1. Calculated vibrational properties of pigments in protein binding sites.

    PubMed

    Lamichhane, Hari Prasad; Hastings, Gary

    2011-06-28

    FTIR difference spectroscopy is widely used to probe molecular bonding interactions of protein-bound electron transfer cofactors. The technique is particularly attractive because it provides information on both neutral and radical cofactor states. Such dual information is not easily obtainable using other techniques. Although FTIR difference spectroscopy has been used to study cofactors in biological protein complexes, in nearly all cases interpretation of the spectra has been purely qualitative. Virtually no computational work has been undertaken in an attempt to model the spectra. To address this problem we have developed the use of ONIOM (our own N-layered integrated molecular Orbital + Molecular mechanics package) (quantum mechanical:molecular mechanics) methods to calculate FTIR difference spectra associated with protein-bound cofactors. As a specific example showing the utility of the approach we have calculated isotope edited FTIR difference spectra associated with unlabeled and labeled ubiquinones in the Q(A) binding site in Rhodobacter sphaeroides photosynthetic reaction centers. The calculated spectra are in remarkable agreement with experiment. Such agreement cannot be obtained by considering ubiquinone molecules in the gas phase or in solution. A calculation including the protein environment is required. The ONIOM calculated spectra agree well with experiment but indicate a very different interpretation of the experimental data compared to that proposed previously. In particular the calculations do not predict that one of the carbonyl groups of Q(A) is very strongly hydrogen bonded. We show that a computational-based interpretation of FTIR difference spectra associated with protein-bound cofactors is now possible. This approach will be applicable to FTIR studies of many cofactor-containing proteins.

  2. Thermal properties of degraded lowland peat-moorsh soils

    NASA Astrophysics Data System (ADS)

    Gnatowski, Tomasz

    2016-04-01

    Soil thermal properties, i.e.: specific heat capacity (c), thermal conductivity (K), volumetric heat capacity (C) govern the thermal environment and heat transport through the soil. Hence the precise knowledge and accurate predictions of these properties for peaty soils with high amount of organic matter are especially important for the proper forecasting of soil temperature and thus it may lead to a better assessment of the greenhouse gas emissions created by microbiological activity of the peatlands. The objective of the study was to develop the predictive models of the selected thermal parameters of peat-moorsh soils in terms of their potential applicability for forecasting changes of soil temperature in degraded ecosystems of the Middle Biebrza River Valley area. Evaluation of the soil thermal properties was conducted for the parameters: specific heat capacity (c), volumetric heat capacities of the dry and saturated soil (Cdry, Csat) and thermal conductivities of the dry and saturated soil (Kdry, Ksat). The thermal parameters were measured using the dual-needle probe (KD2-Pro) on soil samples collected from seven peaty soils, representing total 24 horizons. The surface layers were characterized by different degrees of advancement of soil degradation dependent on intensiveness of the cultivation practises (peaty and humic moorsh). The underlying soil layers contain peat deposits of different botanical composition (peat-moss, sedge-reed, reed and alder) and varying degrees of decomposition of the organic matter, from H1 to H7 (von Post scale). Based on the research results it has been shown that the specific heat capacity of the soils differs depending on the type of soil (type of moorsh and type of peat). The range of changes varied from 1276 J.kg-1.K-1 in the humic moorsh soil to 1944 J.kg-1.K-1 in the low decomposed sedge-moss peat. It has also been stated that in degraded peat soils with the increasing of the ash content in the soil the value of specific heat

  3. Thermal properties of degraded lowland peat-moorsh soils

    NASA Astrophysics Data System (ADS)

    Gnatowski, Tomasz

    2016-04-01

    Soil thermal properties, i.e.: specific heat capacity (c), thermal conductivity (K), volumetric heat capacity (C) govern the thermal environment and heat transport through the soil. Hence the precise knowledge and accurate predictions of these properties for peaty soils with high amount of organic matter are especially important for the proper forecasting of soil temperature and thus it may lead to a better assessment of the greenhouse gas emissions created by microbiological activity of the peatlands. The objective of the study was to develop the predictive models of the selected thermal parameters of peat-moorsh soils in terms of their potential applicability for forecasting changes of soil temperature in degraded ecosystems of the Middle Biebrza River Valley area. Evaluation of the soil thermal properties was conducted for the parameters: specific heat capacity (c), volumetric heat capacities of the dry and saturated soil (Cdry, Csat) and thermal conductivities of the dry and saturated soil (Kdry, Ksat). The thermal parameters were measured using the dual-needle probe (KD2-Pro) on soil samples collected from seven peaty soils, representing total 24 horizons. The surface layers were characterized by different degrees of advancement of soil degradation dependent on intensiveness of the cultivation practises (peaty and humic moorsh). The underlying soil layers contain peat deposits of different botanical composition (peat-moss, sedge-reed, reed and alder) and varying degrees of decomposition of the organic matter, from H1 to H7 (von Post scale). Based on the research results it has been shown that the specific heat capacity of the soils differs depending on the type of soil (type of moorsh and type of peat). The range of changes varied from 1276 J.kg‑1.K‑1 in the humic moorsh soil to 1944 J.kg‑1.K‑1 in the low decomposed sedge-moss peat. It has also been stated that in degraded peat soils with the increasing of the ash content in the soil the value of

  4. Configuration space Faddeev calculations. I. Triton ground state properties

    NASA Astrophysics Data System (ADS)

    Payne, G. L.; Friar, J. L.; Gibson, B. F.; Afnan, I. R.

    1980-08-01

    The formulation of Faddeev-type equations in configuration space is discussed. Numerical solutions are obtained using splines and the method of orthogonal collocation. Triton observables and wave-function probabilities are calculated for s-wave NN interaction models of Malfliet and Tjon and the tensor force model of Reid. Comparison with previously published triton results is made; our full five-channel results for the Reid soft-core potential are in excellent agreement with those obtained by Afnan and Birrell using separable expansion methods. NUCLEAR STRUCTURE 3H, Faddeev calculations configuration space.

  5. Best Estimate Code System to Calculate Thermal & Hydraulic Phenomena in a Nuclear Reactor or Related System.

    1999-05-19

    Version 00 RELAP4/MOD7/101 performs best estimate analyses of nuclear reactors or related systems undergoing a transient. Transient thermal-hydraulic, two-phase phenomena are calculated from formulations of one-dimensional, homogeneous, equilibrium conservation equations for water mass, momentum, and energy. Heat structures are modeled using a transient one-dimensional heat conduction solution that is coupled to the fluid through heat transfer relations. Various explicit models are used to calculate nonhomogeneous, nonequilibrium behavior including a phase separation model, a vertical slipmore » model, and a nonequilibrium model. Other models are used to represent critical flow, reactor kinetics, pressurized water reactor reflood behavior, nuclear fuel rod swelling and blockage, and components such as pumps, valves, and accumulators.« less

  6. Analytical calculations and properties of γ-rays polymerization of novel acrylates copolymer system

    NASA Astrophysics Data System (ADS)

    El-Sayed, S. M.; Madani, M.; El-Bayoumi, A. S.

    2009-11-01

    A detailed study of some physical properties of pure PMMA (polymethyl methacrylate) film and MMA/Ani (methyl methacrylate/aniline) films is presented. Films of thicknesses ranged from 0.04 to 0.72 mm for MMA/Ani were prepared while it is 0.68 mm for PMMA. The structure of the sample is analyzed by X-ray diffraction technique and is found to be amorphous (PMMA) and partially crystalline (MMA/Ani). Ultra violet-visible electronic absorption spectra measurements were analyzed to obtain some important parameters such as molar extrication coefficient, oscillator strength, dipole strength and having good thermal stability ( Td >300 °C) was also reported. TGA studies revealed that the thermal stability of polymethyl methacrylate, prepared by radiation polymerization of methyl methacrylate, improved after copolymerization with aniline. Also, optical behavior of film samples was analyzed by obtaining transmission spectra, in the wavelength range of 200-1100 nm. It was found that all studied samples lead to the appearance of a second edge at lower photon energy due to the formation of the induced energy states. From the intensity of absorption interband transitions (B and Q) which are assigned as type π- π* for both PMMA and MMA/Ani films, the energy gaps E g1 and E g2 were calculated respectively. The optical conductivity ( σ) was determined and it was found that with the increase of thicknesses optical energy gap decreases monotonically and the refractive index increases.

  7. Mechanical and thermal properties of bulk ZrB2

    NASA Astrophysics Data System (ADS)

    Nakamori, Fumihiro; Ohishi, Yuji; Muta, Hiroaki; Kurosaki, Ken; Fukumoto, Ken-ichi; Yamanaka, Shinsuke

    2015-12-01

    ZrB2 appears to have formed in the fuel debris at the Fukushima Daiichi nuclear disaster site, through the reaction between Zircaloy cladding materials and the control rod material B4C. Since ZrB2 has a high melting point of 3518 K, the ceramic has been widely studied as a heat-resistant material. Although various studies on the thermochemical and thermophysical properties have been performed for ZrB2, significant differences exist in the data, possibly due to impurities or the porosity within the studied samples. In the present study, we have prepared a ZrB2 bulk sample with 93.1% theoretical density by sintering ZrB2 powder. On this sample, we have comprehensively examined the thermal and mechanical properties of ZrB2 by the measurement of specific heat, ultrasonic sound velocities, thermal diffusivity, and thermal expansion. Vickers hardness and fracture toughness were also measured and found to be 13-23 GPa and 1.8-2.8 MPa m0.5, respectively. The relationships between these properties were carefully examined in the present study.

  8. Low-rank coal thermal properties and diffusivity: Final report

    SciTech Connect

    Ramirez, W.F.

    1987-06-01

    This project developed techniques for measuring thermal properties and mass diffusivities of low-rank coals and coal powders. Using the concept of volume averaging, predictive models have been developed for these porous media properties. The Hot Wire Method was used for simultaneously measuring the thermal conductivity and thermal diffusivity of both consolidated and unconsolidated low-rank coals. A new computer-interfaced experiment is presented and sample container designs developed for both coal powders and consolidated coals. A new mathematical model, based upon volume averaging, is presented for the prediction of these porous media properties. Velocity and temperature effects on liquid-phase dispersion through unconsolidated coal were determined. Radioactive tracer data were used to determine mass diffusivities. A new predictive mathematical model is presented based upon volume averaging. Vapor-phase diffusivity measurements of organic solvents in consolidated lignite coal are reported. An unsteady-state pressure response experiment with microcomputed-based data acquisition was developed to estimate dispersion coefficients through consolidated lignite coals. The mathematical analysis of the pressure response data provides the dispersion coefficient and the adsorption coefficient. 48 refs., 59 figs., 17 tabs.

  9. Electrical and thermal properties of graphite/polyaniline composites

    SciTech Connect

    Bourdo, Shawn E.; Warford, Brock A.; Viswanathan, Tito

    2012-12-15

    A composite of a carbon allotrope (graphite) and an inherently conducting polymer, polyaniline (PANI), has been prepared that exhibits an electrical conductivity greater than either of the two components. An almost 2-fold increase in the bulk conductivity occurs when only a small mass fraction of polyaniline exists in the composite (91% graphite/ 9% polyaniline, by mass). This increase in dc electrical conductivity is curious since in most cases a composite material will exhibit a conductivity somewhere between the two individual components, unless a modification to the electronic nature of the material occurs. In order to elucidate the fundamental electrical properties of the composite we have performed variable temperature conductivity measurements to better understand the nature of conduction in these materials. The results from these studies suggest a change in the mechanism of conduction as the amount of polyaniline is increased in the composite. Along with superior electrical properties, the composites exhibit an increase in thermal stability as compared to the graphite. - Graphical abstract: (Left) Room temperature electrical conductivity of G-PANI composites at different mass ratios. (Right) Electrical conductivity of G-PANI composites at temperatures from 5 K to 300 K. Highlights: Black-Right-Pointing-Pointer Composites of graphite and polyaniline have been synthesized with unique electrical and thermal properties. Black-Right-Pointing-Pointer Certain G-PANI composites are more conductive and more thermally stable than graphite alone. Black-Right-Pointing-Pointer G-PANI composites exhibit a larger conductivity ratio with respect to temperature than graphite alone.

  10. FRAPCON-2: A Computer Code for the Calculation of Steady State Thermal-Mechanical Behavior of Oxide Fuel Rods

    SciTech Connect

    Berna, G. A; Bohn, M. P.; Rausch, W. N.; Williford, R. E.; Lanning, D. D.

    1981-01-01

    FRAPCON-2 is a FORTRAN IV computer code that calculates the steady state response of light Mater reactor fuel rods during long-term burnup. The code calculates the temperature, pressure, deformation, and tai lure histories of a fuel rod as functions of time-dependent fuel rod power and coolant boundary conditions. The phenomena modeled by the code include (a) heat conduction through the fuel and cladding, (b) cladding elastic and plastic deformation, (c) fuel-cladding mechanical interaction, (d) fission gas release, (e} fuel rod internal gas pressure, (f) heat transfer between fuel and cladding, (g) cladding oxidation, and (h) heat transfer from cladding to coolant. The code contains necessary material properties, water properties, and heat transfer correlations. FRAPCON-2 is programmed for use on the CDC Cyber 175 and 176 computers. The FRAPCON-2 code Is designed to generate initial conditions for transient fuel rod analysis by either the FRAP-T6 computer code or the thermal-hydraulic code, RELAP4/MOD7 Version 2.

  11. Photothermal deflection of laser beam as means to characterize thermal properties of biological tissue: numerical study

    NASA Astrophysics Data System (ADS)

    Gutierrez-Herrera, Enoch; Sánchez-Pérez, Celia; García-Cadena, Carlos A.; Hernández-Ruiz, Joselín.

    2015-08-01

    Non-subjective and early diagnostic technique for liver fibrosis may decrease morbidity in patients and reduce medical costs. Liver fibrosis results in changes in density and thermal properties of tissue. In this work, we evaluate numerically the feasibility of using the optical beam deflection method (OBDM) by means of a thermo-optic material in contact with liver tissue to quantitate changes in thermal conduction. We use the finite-difference method to model the heat transfer in liver and acrylic slab. The response required for thermal characterization for different fibrosis stages is assessed by calculating the deflection angle using ray trace analysis. Numerical study shows the potential of the OBDM for developing an optical-integrated sensor as non-subjective diagnostic technique for liver fibrosis.

  12. Lattice anharmonicity and thermal properties of strongly correlated Fe1- x Co x Si alloys

    NASA Astrophysics Data System (ADS)

    Povzner, A. A.; Nogovitsyna, T. A.; Filanovich, A. N.

    2015-10-01

    The temperature dependences of the thermal and elastic properties of strongly correlated metal alloys Fe1- x Co x Si ( x = 0.1, 0.3, 0.5) with different atomic chiralities have been calculated in the framework of the self-consistent thermodynamic model taking into account the influence of lattice anharmonicity. The lattice contributions to the heat capacity and thermal expansion coefficient of the alloys have been determined using the experimental data. It has been demonstrated that the invar effect in the thermal expansion of the lattice observed in the magnetically ordered region of Fe0.7Co0.3Si and Fe0.5Co0.5Si is not related to the lattice anharmonicity, even though its appearance correlates with variations in the atomic chirality.

  13. Computer program for calculating water and steam properties

    NASA Technical Reports Server (NTRS)

    Hendricks, R. C.; Peller, I. C.; Baron, A. K.

    1974-01-01

    Computer subprogram, WASP, accepts any two of pressure, temperature, and density as input conditions. Pressure and either entropy or enthalpy are also allowable input variables. This flexibility is especially useful in cycle analysis. Metastable calculations can also be made using WASP.

  14. Hand-held calculator programs determine natural-gas physical properties

    SciTech Connect

    Ajitsaria, N.K.

    1983-06-01

    Although physical properties of natural gas are readily available in the literature, the determination of such properties using a hand-held calculator can be of great convenience to the engineer. Two typical examples of gas properties often required in gas transmission and reservoir engineering calculations are compressibility factor (z factor) and viscosity (..mu..). In this article, programs developed for determining these properties are described.

  15. Effect of Thermal Aging on Microstructure and Functional Properties of Zirconia-Base Thermal Barrier Coatings

    NASA Astrophysics Data System (ADS)

    Markocsan, N.; Nylén, P.; Wigren, J.; Li, X.-H.; Tricoire, A.

    2009-06-01

    Thermal barrier coating (TBCs) systems made of plasma sprayed zirconia are commonly used in gas turbine engines to lower metal components surface temperature and allow higher combustion temperature that results in higher fuel efficiency and environmentally cleaner emissions. Low thermal conductivity and long service life are the most important properties of these coatings. The objective of this work was to study the influence of a long-term heat treatment (i.e., 1200 °C/2000 h) on different characteristics of atmospheric plasma sprayed TBCs. Two zirconia feedstock materials were evaluated, namely, yttria partially stabilized zirconia and dysprosia partially stabilized zirconia. Several spray conditions were designed and employed to achieve different coating morphologies. Microstructure analyses revealed that the coating microstructure was significantly dependent on both operating conditions and heat treatment conditions. Significant changes in coatings porosity occurred during heat treatment. The lowest thermal conductivity was reached with the dysprosia partially stabilized zirconia material. Heat treatment affected TBCs adhesion strength as well.

  16. Calculation of Local Stress and Fatigue Resistance due to Thermal Stratification on Pressurized Surge Line Pipe

    SciTech Connect

    Bandriyana, B.; Utaja

    2010-06-22

    Thermal stratification introduces thermal shock effect which results in local stress and fatigue problems that must be considered in the design of nuclear power plant components. Local stress and fatigue calculation were performed on the Pressurize Surge Line piping system of the Pressurize Water Reactor of the Nuclear Power Plant. Analysis was done on the operating temperature between 177 to 343 deg. C and the operating pressure of 16 MPa (160 Bar). The stagnant and transient condition with two kinds of stratification model has been evaluated by the two dimensional finite elements method using the ANSYS program. Evaluation of fatigue resistance is developed based on the maximum local stress using the ASME standard Code formula. Maximum stress of 427 MPa occurred at the upper side of the top half of hot fluid pipe stratification model in the transient case condition. The evaluation of the fatigue resistance is performed on 500 operating cycles in the life time of 40 years and giving the usage value of 0,64 which met to the design requirement for class 1 of nuclear component. The out surge transient were the most significant case in the localized effects due to thermal stratification.

  17. Calculation of Local Stress and Fatigue Resistance due to Thermal Stratification on Pressurized Surge Line Pipe

    NASA Astrophysics Data System (ADS)

    Bandriyana, B.; Utaja

    2010-06-01

    Thermal stratification introduces thermal shock effect which results in local stress and fatique problems that must be considered in the design of nuclear power plant components. Local stress and fatique calculation were performed on the Pressurize Surge Line piping system of the Pressurize Water Reactor of the Nuclear Power Plant. Analysis was done on the operating temperature between 177 to 343° C and the operating pressure of 16 MPa (160 Bar). The stagnant and transient condition with two kinds of stratification model has been evaluated by the two dimensional finite elements method using the ANSYS program. Evaluation of fatigue resistance is developed based on the maximum local stress using the ASME standard Code formula. Maximum stress of 427 MPa occurred at the upper side of the top half of hot fluid pipe stratification model in the transient case condition. The evaluation of the fatigue resistance is performed on 500 operating cycles in the life time of 40 years and giving the usage value of 0,64 which met to the design requirement for class 1 of nuclear component. The out surge transient were the most significant case in the localized effects due to thermal stratification.

  18. Thermal properties of andesite from Popocatepetl and Volcán de Colima, México.

    NASA Astrophysics Data System (ADS)

    Cardenas-Sanchez, Enrique; De la Cruz-Reina, Servando; Varley, Nick

    2015-04-01

    The thermal conductivity (K), specific heat (Cp) and the coefficient of heat transfer surface (H) are the basic parameters to describe the process of cooling a volcanic rock fragment released in an explosive event. The analysis of the cooling process by conduction, convection and radiation of heat in volcanic rock fragments, has been limited to basalts, and various minerals such as olivine, pyroxene, quartz, etc. (Miao & Chen, 2014; Branlund & Hofmeister, 2012; Romine et al, 2012;. Schön, 2011; Stroberg et al, 2010;. Schatz & Simmons, 1972). There are no detailed studies on the thermal properties of the andesites, abundant in continental stratovolcanoes, and particularly susceptible from lava domes with frequent destruction processes, such as Popocatepetl and Volcan de Colima. Previously, we developed an algorithm for calculation of the grain-size distribution, degree of fragmentation, the thermal energy released and its possible correlation with Volcanic Explosive Index (VEI) from the cooling curves of fragments from vulcanian and strombolian explosions. These curves were obtained from sequences of time over incandescent deposits recorded at selected pixel thermal images of vulcanian activity in the Popocatepetl and Volcan de Colima, Mexico. However, the model was limited by the lack of thermal parameters of the andesites, forcing a first approximation using basalts data. We present a simple model for the cooling process using andesites samples from Popocatépetl and Volcan de Colima. First, the samples were subjected to a rounding process to minimize surface effects. Then, heated to 800 ° C were extracted from the muffle and cooling rate is measured. The thermal conductivity and coefficient of surface heat are determined using a thermal camera and three thermocouples embedded at various depths within the sample. An inversion method was implemented to determine the thermal properties parameters , by comparing the observed data regarding cooling model for a solid

  19. Thermal property measurement of thin fibers by complementary methods

    NASA Astrophysics Data System (ADS)

    Munro, Troy Robert

    To improve measurement reliability and repeatability and resolve the orders of magnitude discrepancy between the two different measurements (via reduced model transient electrothermal and lock-in IR thermography), this dissertation details the development of three complementary methods to accurately measure the thermal properties of the natural and synthetic Nephila (N.) clavipes spider dragline fibers. The thermal conductivity and diffusivity of the dragline silk of the (N.) clavipes spider has been characterized by one research group to be 151-416 W m-1 K-1 and 6.4-12.3 x 10-5 m2 s -1, respectively, for samples with low to high strains (zero to 19.7%). Thermal diffusivity of the dragline silk of a different spider species, Araneus diadematus, has been determined by another research group as 2 x 10-7 m2 s-1 for un-stretched silk. This dissertation seeks to resolve this discrepancy by three complementary methods. The methods detailed are the transient electrothermal technique (in both reduced and full model versions), the 3o method (for both current and voltage sources), and the non-contact, photothermal, quantum-dot spectral shape-based fluorescence thermometry method. These methods were also validated with electrically conductive and non-conductive fibers. The resulting thermal conductivity of the dragline silk is 1.2 W m-1 K-1, the thermal diffusivity is 6 x 10-7 m2 s -1 and the volumetric heat capacity is 2000 kJ m-3 K-1, with an uncertainty of about 12% for each property.

  20. Thermal Properties Capability Development Workshop Summary to Support the Implementation Plan for PIE Thermal Conductivity Measurements

    SciTech Connect

    Braase, Lori; Papesch, Cynthia; Hurley, David

    2015-04-01

    The Department of Energy (DOE)-Office of Nuclear Energy (NE), Idaho National Laboratory (INL), and associated nuclear fuels programs have invested heavily over the years in infrastructure and capability development. With the current domestic and international need to develop Accident Tolerant Fuels (ATF), increasing importance is being placed on understanding fuel performance in irradiated conditions and on the need to model and validate that performance to reduce uncertainty and licensing timeframes. INL’s Thermal Properties Capability Development Workshop was organized to identify the capability needed by the various nuclear programs and list the opportunities to meet those needs. In addition, by the end of fiscal year 2015, the decision will be made on the initial thermal properties instruments to populate the shielded cell in the Irradiated Materials Characterization Laboratory (IMCL).

  1. Thermal, Morphological and Rheological Properties of Rigid Polyurethane Foams as Thermal Insulating Materials

    NASA Astrophysics Data System (ADS)

    Kim, Ji Mun; Han, Mi Sun; Kim, Youn Hee; Kim, Woo Nyon

    2008-07-01

    The polyurethane foams (PUFs) were prepared by polyether polyols, polymeric 4,4'-diphenylmethane diisocyanate (PMDI), silicone surfactants, amine catalysts and cyclopentane as a blowing agent. Solid and liquid type fillers were used as a nucleating agent to decrease a cell size of the PUFs as well as improve the thermal insulating properties of the PUFs. The PUFs were prepared by adding solid and liquid type fillers in the range of 1 to 3 wt%. For the liquid type fillers, the cell size of the PUFs showed minimum and found to decrease compared the PUF without adding fillers. Also, thermal conductivity of the PUFs with adding fillers showed minimum. For the solid type fillers, cell size and thermal conductivity of the PUFs were observed to decrease with the filler content up to 3 wt%. From these results, it is suggested that the thermal insulating property of the PUFs can be improved by adding fillers as a nucleating agent. Also, storage and loss modulus of the PUFs will be presented to study gelling points of the PUFs.

  2. Thermal, Morphological and Rheological Properties of Rigid Polyurethane Foams as Thermal Insulating Materials

    SciTech Connect

    Kim, Ji Mun; Han, Mi Sun; Kim, Youn Hee; Kim, Woo Nyon

    2008-07-07

    The polyurethane foams (PUFs) were prepared by polyether polyols, polymeric 4,4'-diphenylmethane diisocyanate (PMDI), silicone surfactants, amine catalysts and cyclopentane as a blowing agent. Solid and liquid type fillers were used as a nucleating agent to decrease a cell size of the PUFs as well as improve the thermal insulating properties of the PUFs. The PUFs were prepared by adding solid and liquid type fillers in the range of 1 to 3 wt%. For the liquid type fillers, the cell size of the PUFs showed minimum and found to decrease compared the PUF without adding fillers. Also, thermal conductivity of the PUFs with adding fillers showed minimum. For the solid type fillers, cell size and thermal conductivity of the PUFs were observed to decrease with the filler content up to 3 wt%. From these results, it is suggested that the thermal insulating property of the PUFs can be improved by adding fillers as a nucleating agent. Also, storage and loss modulus of the PUFs will be presented to study gelling points of the PUFs.

  3. Acousto-mechanical and thermal properties of clotted blood

    NASA Astrophysics Data System (ADS)

    Nahirnyak, Volodymyr M.; Yoon, S. Wang; Holland, Christy K.

    2005-04-01

    The efficacy of ultrasound-assisted thrombolysis as an adjunct treatment of ischemic stroke is being widely investigated. In order to determine the role of ultrasound hyperthermia in the process of blood clot disruption, the thermal and acousto-mechanical properties of clotted blood were measured in vitro. Whole blood clots were prepared from either fresh porcine or human blood by aliquoting 1.5 or 2.0 ml into 10 ml glass tubes (BD VacutainerTM, Franklin Lakes, NJ), immersing the tubes in a 37°C water bath for three hours and storing the clots at 5°C for at least three days prior to assessment of the properties, which ensured complete clot retraction. Direct calorimetric measurements using calibrated E-type thermocouples (Omega Engineering, Inc., Stanford, CT) were performed to determine the heat capacity and thermal conductivity of the human and porcine thrombi against a standard fluid, saline [0.9%]. The amplitude coefficient of attenuation of the clots was determined from 120 kHz to 3.5 MHz with a calibrated hydrophone (TC4038, RESON, Inc., Goleta, CA) in a 20+/-2°C water bath using the substitution method. The experimentally measured values of heat capacity, density, and thermal conductivity of porcine clotted blood are 3.23+/-0.46 J/g.K, 1.058+/-0.014 g/cm3, and 0.52+/-0.14 W/m.K. The attenuation coefficient ranged from 0.10 to 0.30 Nepers/cm over 120 kHz to 3.5 MHz. Measurements of the acousto-mechanical and thermal properties of clotted blood can be helpful in theoretical modeling of ultrasound hyperthermia in ultrasound-assisted thrombolysis.

  4. Computer program for calculating thermodynamic and transport properties of fluids

    NASA Technical Reports Server (NTRS)

    Hendricks, R. C.; Braon, A. K.; Peller, I. C.

    1975-01-01

    Computer code has been developed to provide thermodynamic and transport properties of liquid argon, carbon dioxide, carbon monoxide, fluorine, helium, methane, neon, nitrogen, oxygen, and parahydrogen. Equation of state and transport coefficients are updated and other fluids added as new material becomes available.

  5. Accelerating molecular property calculations with nonorthonormal Krylov space methods

    NASA Astrophysics Data System (ADS)

    Furche, Filipp; Krull, Brandon T.; Nguyen, Brian D.; Kwon, Jake

    2016-05-01

    We formulate Krylov space methods for large eigenvalue problems and linear equation systems that take advantage of decreasing residual norms to reduce the cost of matrix-vector multiplication. The residuals are used as subspace basis without prior orthonormalization, which leads to generalized eigenvalue problems or linear equation systems on the Krylov space. These nonorthonormal Krylov space (nKs) algorithms are favorable for large matrices with irregular sparsity patterns whose elements are computed on the fly, because fewer operations are necessary as the residual norm decreases as compared to the conventional method, while errors in the desired eigenpairs and solution vectors remain small. We consider real symmetric and symplectic eigenvalue problems as well as linear equation systems and Sylvester equations as they appear in configuration interaction and response theory. The nKs method can be implemented in existing electronic structure codes with minor modifications and yields speed-ups of 1.2-1.8 in typical time-dependent Hartree-Fock and density functional applications without accuracy loss. The algorithm can compute entire linear subspaces simultaneously which benefits electronic spectra and force constant calculations requiring many eigenpairs or solution vectors. The nKs approach is related to difference density methods in electronic ground state calculations and particularly efficient for integral direct computations of exchange-type contractions. By combination with resolution-of-the-identity methods for Coulomb contractions, three- to fivefold speed-ups of hybrid time-dependent density functional excited state and response calculations are achieved.

  6. On thermal properties of hard rocks as a host environment of an underground thermal energy storage

    NASA Astrophysics Data System (ADS)

    Novakova, L.; Hladky, R.; Broz, M.; Novak, P.; Lachman, V.; Sosna, K.; Zaruba, J.; Metelkova, Z.; Najser, J.

    2013-12-01

    With increasing focus on environmentally friendly technologies waste heat recycling became an important issue. Under certain circumstances subsurface environment could be utilized to accommodate relatively large quantity of heat. Industrial waste heat produced during warm months can be stored in an underground thermal energy storage (UTES) and used when needed. It is however a complex task to set up a sustainable UTES for industrial scale. Number of parameters has to be studied and evaluated by means of thermohydromechanical and chemical coupling (THMC) before any UTES construction. Thermal characteristics of various rocks and its stability under thermal loading are amongst the most essential. In the Czech Republic study two complementary projects THMC processes during an UTES operation. The RESEN project (www.resen.cz) employs laboratory tests and experiments to characterise thermal properties of hard rocks in the Bohemian Massif. Aim of the project is to point out the most suitable rock environment in the Bohemian Massif for moderate to ultra-high temperature UTES construction (Sanyal, 2005). The VITA project (www.geology.cz/mokrsko) studies THM coupling in non-electrical temperature UTES using long term in-situ experiment. In both projects thermal properties of rocks were studied. Thermal conductivity and capacity were measured on rock samples. In addition an influence of increasing temperature and moisture content was considered. Ten hard rocks were investigated. The set included two sandstones, two ignibrites, a melaphyr, a syenite, two granites, a gneiss and a serpentinite. For each rock there were measured thermal conductivity and capacity of at least 54 dried samples. Subsequently, the samples were heated up to 380°C in 8 hours and left to cool down. Thermal characteristics were measured during the heating period and after the sample reached room temperature. Heating and cooling cycle was repeated 7 to 10 times to evaluate possible UTES-like degradation of

  7. Measurements of clothing insulation with a thermal manikin operating under the thermal comfort regulation mode: comparative analysis of the calculation methods.

    PubMed

    Oliveira, A Virgílio M; Gaspar, Adélio R; Quintela, Divo A

    2008-11-01

    The present work is dedicated to a comparative analysis of calculation methods about clothing insulation with a thermal manikin operating under the thermal comfort regulation mode. The serial, global, and parallel calculation methods are considered and the thermal insulation results for garments (30) and ensembles (9) are discussed. The serial and parallel methods presents the higher and lower values, respectively, and the differences were sometimes significant. Considering the results for the effective thermal insulation, the mean values of the relative differences between the serial and global methods were 25.7% for the daily wear garments, 45.2% for the cold protective garments and 38.5% for the ensembles. The corresponding mean values for the global and parallel methods were 8.7, 15.8, and 10.5%, respectively. Since any uneven clothing insulation is to be expected as a source of error, particular care must be required when the calculation methods deal with cold protective clothing.

  8. Compressed sensing approach for calculating lattice thermal conductivity of complex thermoelectric compounds

    NASA Astrophysics Data System (ADS)

    Ozolins, Vidvuds; Xia, Yi; Nielson, Weston; Zhou, Fei

    2015-03-01

    Earth-abundant minerals such as tetrahedrite Cu12Sb4S13 have recently received attention as promising thermoelectrics due to a combination of a relatively high figure of merit (ZT > 1 at T = 700 K in tetrahedrite), good mechanical properties and inexpensive bulk processing methods. Like many large unit-cell thermoelectrics, these compounds often have complex chemical formulas with very large unit cells that pose challenges to our ability to study their lattice dynamical properties theoretically. Here we show that a recently introduced approach, compressive sensing lattice dynamics (CSLD) [F. Zhou et al., Phys. Rev. Lett. 113, 185501 (2014)] provides an accurate and computationally efficient platform for investigating anharmonic lattice dynamics in complex materials. We will discuss the basic ideas and illustrate the performance of CSLD for the lattice thermal conductivity κL of tetrahedrite, collusite, pyrite, and other earth-abundant mineral compounds.

  9. Residual stresses calculation in autofrettage using variable material properties method

    SciTech Connect

    Jahed, H.; Dubey, R.N.

    1996-12-01

    Autofrettaged cylinders are used for variety of applications in chemical and nuclear industries where large internal pressures have to be withstood. Autofrettage is in the process by which beneficial residual stresses are introduced into thick-walled tubes by initially subjected the tube to high internal pressure which causes inelastic deformation. Here, the variable material properties method is employed to obtain elastic-plastic analysis of an autofrettaged tube. This method develops inelastic solution from the elastic solution by treating the material properties as field variables. The distribution of these parameters are obtained in an iterative manner as a part of the solution. An energy based scheme is used to update these variables. The residual stress field of autofrettaged tubes based on the actual material curve and isotropic and kinematic hardening models are obtained. The results are shown to be in good agreement with the published experimental and finite element results.

  10. Structural, optical, opto-thermal and thermal properties of ZnS-PVA nanofluids synthesized through a radiolytic approach.

    PubMed

    Kharazmi, Alireza; Faraji, Nastaran; Mat Hussin, Roslina; Saion, Elias; Yunus, W Mahmood Mat; Behzad, Kasra

    2015-01-01

    This work describes a fast, clean and low-cost approach to synthesize ZnS-PVA nanofluids consisting of ZnS nanoparticles homogeneously distributed in a PVA solution. The ZnS nanoparticles were formed by the electrostatic force between zinc and sulfur ions induced by gamma irradiation at a dose range from 10 to 50 kGy. Several experimental characterizations were conducted to investigate the physical and chemical properties of the samples. Fourier transform infrared spectroscopy (FTIR) was used to determine the chemical structure and bonding conditions of the final products, transmission electron microscopy (TEM) for determining the shape morphology and average particle size, powder X-ray diffraction (XRD) for confirming the formation and crystalline structure of ZnS nanoparticles, UV-visible spectroscopy for measuring the electronic absorption characteristics, transient hot wire (THW) and photoacoustic measurements for measuring the thermal conductivity and thermal effusivity of the samples, from which, for the first time, the values of specific heat and thermal diffusivity of the samples were then calculated. PMID:25821695

  11. Structural, optical, opto-thermal and thermal properties of ZnS-PVA nanofluids synthesized through a radiolytic approach.

    PubMed

    Kharazmi, Alireza; Faraji, Nastaran; Mat Hussin, Roslina; Saion, Elias; Yunus, W Mahmood Mat; Behzad, Kasra

    2015-01-01

    This work describes a fast, clean and low-cost approach to synthesize ZnS-PVA nanofluids consisting of ZnS nanoparticles homogeneously distributed in a PVA solution. The ZnS nanoparticles were formed by the electrostatic force between zinc and sulfur ions induced by gamma irradiation at a dose range from 10 to 50 kGy. Several experimental characterizations were conducted to investigate the physical and chemical properties of the samples. Fourier transform infrared spectroscopy (FTIR) was used to determine the chemical structure and bonding conditions of the final products, transmission electron microscopy (TEM) for determining the shape morphology and average particle size, powder X-ray diffraction (XRD) for confirming the formation and crystalline structure of ZnS nanoparticles, UV-visible spectroscopy for measuring the electronic absorption characteristics, transient hot wire (THW) and photoacoustic measurements for measuring the thermal conductivity and thermal effusivity of the samples, from which, for the first time, the values of specific heat and thermal diffusivity of the samples were then calculated.

  12. Structural, optical, opto-thermal and thermal properties of ZnS–PVA nanofluids synthesized through a radiolytic approach

    PubMed Central

    Faraji, Nastaran; Mat Hussin, Roslina; Saion, Elias; Yunus, W Mahmood Mat; Behzad, Kasra

    2015-01-01

    Summary This work describes a fast, clean and low-cost approach to synthesize ZnS–PVA nanofluids consisting of ZnS nanoparticles homogeneously distributed in a PVA solution. The ZnS nanoparticles were formed by the electrostatic force between zinc and sulfur ions induced by gamma irradiation at a dose range from 10 to 50 kGy. Several experimental characterizations were conducted to investigate the physical and chemical properties of the samples. Fourier transform infrared spectroscopy (FTIR) was used to determine the chemical structure and bonding conditions of the final products, transmission electron microscopy (TEM) for determining the shape morphology and average particle size, powder X-ray diffraction (XRD) for confirming the formation and crystalline structure of ZnS nanoparticles, UV–visible spectroscopy for measuring the electronic absorption characteristics, transient hot wire (THW) and photoacoustic measurements for measuring the thermal conductivity and thermal effusivity of the samples, from which, for the first time, the values of specific heat and thermal diffusivity of the samples were then calculated. PMID:25821695

  13. Ab-Initio Calculations of the Electronic Properties of Boron Nitride

    NASA Astrophysics Data System (ADS)

    Stewart, Anthony; Khamala, Bethuel; Hart, Daniel; Bagayoko, Diola

    2014-03-01

    The potential of Boron Nitride (BN) in nanotechnology is tremendous. BN in its bulk form has a wide band gap with excellent thermal and chemical stability. BN structures can be tailored using various techniques in order to obtain desired materials properties. The State-of-the-art Proton Exchange Membrane Fuel Cell (PEMFCs) technology exploits graphitized carbon as a support for platinum-type catalysts. However, some forms of carbon are susceptible to long-term durability issues such as corrosion which is a detriment to fuel cell performance and viability. Novel non-carbon supports such as BN may provide a pathway for addressing the durability and performance issues associated with carbon support materials. We present preliminary theoretical studies, using an linear combination of atomic orbital (LCAO) quantum chemistry package from Ames Laboratory, of the electronic properties of this potentially important material. Our calculated band gap of 6.48 eV for the cubic structure, obtained with an LDA potential and the BZW-EF method, is in agreement with experiment. LASIGMA/ NNSA_MSIP.

  14. Study on Thermal and Mechanical Properties of EPDM Insulation

    NASA Astrophysics Data System (ADS)

    Zhang, Zhong-Shui; Xu, Jin-Sheng; Chen, Xiong; Jiang, Jing

    As the most common insulation material of solid rocket motors, thermal and mechanical properties of ethylene propylene diene monomer (EPDM) composite are inspected in the study. Referring to the results of thermogravimetric analysis (TGA), composition and morphology of EPDM composite in different thermal degradation degree are investigated by scanning electron microscope (SEM) to inspect the mechanism of thermal insulation. Mechanical properties of EPDM composite in the state of pyrolysis are investigated by uniaxial tensile tests. At the state of initial pyrolysis, composite belongs to the category of hyperelastic-viscoelastic material. The tendency of tensile strength increased and elongation decreased with increasing of heating temperature. Composite behaves as the linear rule at the state of late pyrolysis, which belongs to the category of bittle. The elasticity modulus of curves are almost the same while the heating temperature ranges from 200°C to 300°C, and then gradually go down. The tensile strength of pyrolytic material reach the highest at the heating temperature of 300°C, and the virgin material has the largest elongation.

  15. Accelerating molecular property calculations with nonorthonormal Krylov space methods

    DOE PAGESBeta

    Furche, Filipp; Krull, Brandon T.; Nguyen, Brian D.; Kwon, Jake

    2016-05-03

    Here, we formulate Krylov space methods for large eigenvalue problems and linear equation systems that take advantage of decreasing residual norms to reduce the cost of matrix-vector multiplication. The residuals are used as subspace basis without prior orthonormalization, which leads to generalized eigenvalue problems or linear equation systems on the Krylov space. These nonorthonormal Krylov space (nKs) algorithms are favorable for large matrices with irregular sparsity patterns whose elements are computed on the fly, because fewer operations are necessary as the residual norm decreases as compared to the conventional method, while errors in the desired eigenpairs and solution vectors remainmore » small. We consider real symmetric and symplectic eigenvalue problems as well as linear equation systems and Sylvester equations as they appear in configuration interaction and response theory. The nKs method can be implemented in existing electronic structure codes with minor modifications and yields speed-ups of 1.2-1.8 in typical time-dependent Hartree-Fock and density functional applications without accuracy loss. The algorithm can compute entire linear subspaces simultaneously which benefits electronic spectra and force constant calculations requiring many eigenpairs or solution vectors. The nKs approach is related to difference density methods in electronic ground state calculations, and particularly efficient for integral direct computations of exchange-type contractions. By combination with resolution-of-the-identity methods for Coulomb contractions, three- to fivefold speed-ups of hybrid time-dependent density functional excited state and response calculations are achieved.« less

  16. Thermal properties of polyolefin composites with copper silicate

    NASA Astrophysics Data System (ADS)

    Klozinski, Arkadiusz; Jakubowska, Paulina; Ambrozewicz, Damian; Jesionowski, Teofil

    2015-05-01

    The aim of this work was to specify thermal properties of polyolefin composites with copper silicate. Low density polyethylene (LDPE) and polypropylene (PP) composites with 2, 4 and 8 wt % of the filler (CuO.SiO2) were analyzed. Characteristic temperatures of the polymer compositions, i.e. the melting (Tm) and crystallization temperatures (Tc), obtained by means of Differential Scanning Calorimetry (DSC), were determined. The impact of the applied additives on composites thermal stability was established using thermogravimetry measurements (TGA). Afterwards, the flammability test was performed. The measurement was complemented with the establishment of the maximum combustion temperature using infrared recording techniques and image analysis (infrared camera). One of the most important parameter of thermoplastics is the softening point which was also determined. The measurement was carried out using a Vicat apparatus. Thermal characteristic was also supplemented with an assessment of the thermal diffusivity (the parameter determining the cooling time in an injection mold). The tests were conducted using the modified Angstrom method and an infrared camera.

  17. Thermal Properties of Hybrid Carbon Nanotube/Carbon Fiber Polymer

    NASA Technical Reports Server (NTRS)

    Kang, Jin Ho; Cano, Roberto J.; Luong, Hoa; Ratcliffe, James G.; Grimsley, Brian W.; Siochi, Emilie J.

    2016-01-01

    Carbon fiber reinforced polymer (CFRP) composites possess many advantages for aircraft structures over conventional aluminum alloys: light weight, higher strength- and stiffness-to-weight ratio, and low life-cycle maintenance costs. However, the relatively low thermal and electrical conductivities of CFRP composites are deficient in providing structural safety under certain operational conditions such as lightning strikes. One possible solution to these issues is to interleave carbon nanotube (CNT) sheets between conventional carbon fiber (CF) composite layers. However, the thermal and electrical properties of the orthotropic hybrid CNT/CF composites have not been fully understood. In this study, hybrid CNT/CF polymer composites were fabricated by interleaving layers of CNT sheets with Hexcel (Registered Trademark) IM7/8852 prepreg. The CNT sheets were infused with a 5% solution of a compatible epoxy resin prior to composite fabrication. Orthotropic thermal and electrical conductivities of the hybrid polymer composites were evaluated. The interleaved CNT sheets improved the in-plane thermal conductivity of the hybrid composite laminates by about 400% and the electrical conductivity by about 3 orders of magnitude.

  18. Exploiting the Properties of Aquaporin to Calculate Free Energy

    NASA Astrophysics Data System (ADS)

    Espejel, Hugo; Chen, Liao

    2010-03-01

    Aquaporins' (AQPs) main purpose is to facilitate the transfer of water molecules through a molecular membrane. We can calculate the free energy of the AQP system when water permeates through it. This is performed using the Visual Molecular Dynamics (VMD) and the Nanoscale Molecular Dynamics (NAMD) programs. In our first set of experiments, AQP is submerged in a body of water, in which case a water molecule near AQP is pulled through the protein. The data is then used to calculate the free energy using two different equations: the Jarzynski equality and the fluctuation-dissipation theorem. The values from both equations are then compared to examine their accuracy. The second set of experiments has the same set up, but now AQP is embedded in a lipid bilayer. We found that both equations give values that are much smaller than kT. This verifies that AQP is a channel for water molecules because the pulling of water gives constant values of free energy. We also found that the water molecules' negative poles were all pointing towards the center of the AQP channel. This means that the process of proton transport in AQP is overwhelmingly difficult.

  19. FORTRAN 4 computer program for calculation of thermodynamic and transport properties of complex chemical systems

    NASA Technical Reports Server (NTRS)

    Svehla, R. A.; Mcbride, B. J.

    1973-01-01

    A FORTRAN IV computer program for the calculation of the thermodynamic and transport properties of complex mixtures is described. The program has the capability of performing calculations such as:(1) chemical equilibrium for assigned thermodynamic states, (2) theoretical rocket performance for both equilibrium and frozen compositions during expansion, (3) incident and reflected shock properties, and (4) Chapman-Jouguet detonation properties. Condensed species, as well as gaseous species, are considered in the thermodynamic calculation; but only the gaseous species are considered in the transport calculations.

  20. TRAC calculations of overcooling transients in PWRs for pressurized thermal-shock analysis

    SciTech Connect

    Ireland, J.R.; Boyack, B.E.

    1983-01-01

    This paper briefly describes the overall pressurized thermal shock (PTS) program at Los Alamos with emphasis on TRAC-PF1 calculations of severe overcooling transients in pressurized water reactors (PWRs). Overcooling transients for both the Oconee-1 and Calvert Cliffs-1 nuclear plants have been performed. A summary of results for several calculations are presented for the Oconee-1 PWR along with detailed discussions of two of the most severe overcooling transients predicted (main steam-line break and turbine-bypass valve (TBV) failures). The calculations performed were plant specific in that details of both the primary and secondary sides were modeled in addition to a detailed model of the plant integrated control system (ICS). For the Oconee-1 main steam-line break transient, a minimum downcomer fluid temperature of approx. 405/sup 0/K was predicted. For the transient involving the failure of one bank of TBVs to close after initially opening following reactor and turbine trips, and extrapolated downcomer fluid temperature of approx. 365/sup 0/K was estimated. The latter temperature is at the nil-ductility temperature (NDT) limit (approx. 365/sup 0/K) for Oconee-1.

  1. A program for the calculation of paraboloidal-dish solar thermal power plant performance

    NASA Technical Reports Server (NTRS)

    Bowyer, J. M., Jr.

    1985-01-01

    A program capable of calculating the design-point and quasi-steady-state annual performance of a paraboloidal-concentrator solar thermal power plant without energy storage was written for a programmable calculator equipped with suitable printer. The power plant may be located at any site for which a histogram of annual direct normal insolation is available. Inputs required by the program are aperture area and the design and annual efficiencies of the concentrator; the intercept factor and apparent efficiency of the power conversion subsystem and a polynomial representation of its normalized part-load efficiency; the efficiency of the electrical generator or alternator; the efficiency of the electric power conditioning and transport subsystem; and the fractional parasitic loses for the plant. Losses to auxiliaries associated with each individual module are to be deducted when the power conversion subsystem efficiencies are calculated. Outputs provided by the program are the system design efficiency, the annualized receiver efficiency, the annualized power conversion subsystem efficiency, total annual direct normal insolation received per unit area of concentrator aperture, and the system annual efficiency.

  2. An Atomistic-Scale Study for Thermal Conductivity and Thermochemical Compatibility in (DyY)Zr2O7 Combining an Experimental Approach with Theoretical Calculation

    NASA Astrophysics Data System (ADS)

    Qu, Liu; Choy, Kwang-Leong; Wheatley, Richard

    2016-02-01

    Ceramic oxides that have high-temperature capabilities can be deposited on the superalloy components in aero engines and diesel engines to advance engine efficiency and reduce fuel consumption. This paper aims to study doping effects of Dy3+ and Y3+on the thermodynamic properties of ZrO2 synthesized via a sol-gel route for a better control of the stoichiometry, combined with molecular dynamics (MD) simulation for the calculation of theoretical properties. The thermal conductivity is investigated by the MD simulation and Clarke’s model. This can improve the understanding of the microstructure and thermodynamic properties of (DyY)Zr2O7 (DYZ) at the atomistic level. The phonon-defect scattering and phonon-phonon scattering processes are investigated via the theoretical calculation, which provides an effective way to study thermal transport properties of ionic oxides. The measured and predicted thermal conductivity of DYZ is lower than that of 4 mol % Y2O3 stabilized ZrO2 (4YSZ). It is discovered that DYZ is thermochemically compatible with Al2O3 at 1300 °C, whereas at 1350 °C DYZ reacts with Al2O3 forming a small amount of new phases.

  3. An Atomistic-Scale Study for Thermal Conductivity and Thermochemical Compatibility in (DyY)Zr2O7 Combining an Experimental Approach with Theoretical Calculation.

    PubMed

    Qu, Liu; Choy, Kwang-Leong; Wheatley, Richard

    2016-01-01

    Ceramic oxides that have high-temperature capabilities can be deposited on the superalloy components in aero engines and diesel engines to advance engine efficiency and reduce fuel consumption. This paper aims to study doping effects of Dy(3+) and Y(3+)on the thermodynamic properties of ZrO2 synthesized via a sol-gel route for a better control of the stoichiometry, combined with molecular dynamics (MD) simulation for the calculation of theoretical properties. The thermal conductivity is investigated by the MD simulation and Clarke's model. This can improve the understanding of the microstructure and thermodynamic properties of (DyY)Zr2O7 (DYZ) at the atomistic level. The phonon-defect scattering and phonon-phonon scattering processes are investigated via the theoretical calculation, which provides an effective way to study thermal transport properties of ionic oxides. The measured and predicted thermal conductivity of DYZ is lower than that of 4 mol % Y2O3 stabilized ZrO2 (4YSZ). It is discovered that DYZ is thermochemically compatible with Al2O3 at 1300 °C, whereas at 1350 °C DYZ reacts with Al2O3 forming a small amount of new phases. PMID:26888438

  4. An Atomistic-Scale Study for Thermal Conductivity and Thermochemical Compatibility in (DyY)Zr2O7 Combining an Experimental Approach with Theoretical Calculation

    PubMed Central

    Qu, Liu; Choy, Kwang-Leong; Wheatley, Richard

    2016-01-01

    Ceramic oxides that have high-temperature capabilities can be deposited on the superalloy components in aero engines and diesel engines to advance engine efficiency and reduce fuel consumption. This paper aims to study doping effects of Dy3+ and Y3+on the thermodynamic properties of ZrO2 synthesized via a sol-gel route for a better control of the stoichiometry, combined with molecular dynamics (MD) simulation for the calculation of theoretical properties. The thermal conductivity is investigated by the MD simulation and Clarke’s model. This can improve the understanding of the microstructure and thermodynamic properties of (DyY)Zr2O7 (DYZ) at the atomistic level. The phonon-defect scattering and phonon-phonon scattering processes are investigated via the theoretical calculation, which provides an effective way to study thermal transport properties of ionic oxides. The measured and predicted thermal conductivity of DYZ is lower than that of 4 mol % Y2O3 stabilized ZrO2 (4YSZ). It is discovered that DYZ is thermochemically compatible with Al2O3 at 1300 °C, whereas at 1350 °C DYZ reacts with Al2O3 forming a small amount of new phases. PMID:26888438

  5. An Atomistic-Scale Study for Thermal Conductivity and Thermochemical Compatibility in (DyY)Zr2O7 Combining an Experimental Approach with Theoretical Calculation.

    PubMed

    Qu, Liu; Choy, Kwang-Leong; Wheatley, Richard

    2016-02-18

    Ceramic oxides that have high-temperature capabilities can be deposited on the superalloy components in aero engines and diesel engines to advance engine efficiency and reduce fuel consumption. This paper aims to study doping effects of Dy(3+) and Y(3+)on the thermodynamic properties of ZrO2 synthesized via a sol-gel route for a better control of the stoichiometry, combined with molecular dynamics (MD) simulation for the calculation of theoretical properties. The thermal conductivity is investigated by the MD simulation and Clarke's model. This can improve the understanding of the microstructure and thermodynamic properties of (DyY)Zr2O7 (DYZ) at the atomistic level. The phonon-defect scattering and phonon-phonon scattering processes are investigated via the theoretical calculation, which provides an effective way to study thermal transport properties of ionic oxides. The measured and predicted thermal conductivity of DYZ is lower than that of 4 mol % Y2O3 stabilized ZrO2 (4YSZ). It is discovered that DYZ is thermochemically compatible with Al2O3 at 1300 °C, whereas at 1350 °C DYZ reacts with Al2O3 forming a small amount of new phases.

  6. Effects of nonframework metal cations and phonon scattering mechanisms on the thermal transport properties of polycrystalline zeolite LTA films

    NASA Astrophysics Data System (ADS)

    Greenstein, Abraham; Hudiono, Yeny; Graham, Samuel; Nair, Sankar

    2010-03-01

    We present a systematic study to investigate the effects of nonframework cations and the role of phonon scattering mechanisms on the thermal transport properties of zeolite LTA, via experiment and semiempirical lattice dynamics calculations. Our study is motivated by the increasing interest in accurate measurements and mechanistic understanding of the thermal transport properties of zeolite materials. The presence of a nanostructured pore network, extra-framework cations, and tunable framework structure and composition confer interesting thermophysical properties to these materials, making them a good model system to investigate thermal transport in complex materials. Continuous films of zeolite LTA with different nonframework cations (Na+, K+, and Ca+2) were synthesized and characterized. The thermal conductivity was measured using the three-omega method over a wide range of temperature (150-450 K). These are the first thermal conductivity measurements performed on bulk LTA, so they are more accurate than previous measurements, which involved the use of compacted zeolite powders. Our data showed significant dependence of the thermal conductivity on the extra-framework cations as well the temperature. The thermal conductivities of the zeolite LTA samples were modeled with the relaxation time approximation to the Boltzmann transport equation. The full phonon spectra for each type of LTA zeolite were calculated and used in conjunction with semiempirical relaxation time expressions to calculate the thermal conductivity. The results both validated, and suggested the limitations of, this modeling approach. Optical phonons dominated the thermal conductivity and boundarylike scattering was found to be the strongest phonon scattering mechanism, as also observed in MFI zeolite.

  7. Thermodynamic simulation of the elastic and thermal properties of cobalt monosilicide

    NASA Astrophysics Data System (ADS)

    Povzner, A. A.; Filanovich, A. N.; Nogovitsyna, T. A.

    2016-06-01

    A self-consistent thermodynamic model is used to calculate the temperature dependences of the heat capacity, the thermal expansion coefficient, the bulk compression modulus, the density, Debye temperature, and the Grüneisen parameter of CoSi in the temperature range 0-1400 K. The calculation results agree well with the existing experimental data and can be used to predict the properties of CoSi in the temperature range that has not been experimentally studied. Cobalt monosilicide is shown to have a significant phonon anharmonicity, which can be caused by an electron-phonon interaction, and this anharmonicity should be taken into account in the simulation of its thermoelectric properties.

  8. The electronic, magnetic and thermal properties of actinide monocarbides: A first principles study

    NASA Astrophysics Data System (ADS)

    Soni, Pooja; Pagare, Gitanjali; Rajagopalan, M.; Sanyal, Sankar P.

    2012-06-01

    A theoretical study on structural, electronic, magnetic and thermal properties of actinide monocarbides AnCs (An= Np and Cm), which crystallize in NaCl-type structure, has been performed using self consistent tight binding linear muffin tin orbital (TB-LMTO) method at ambient as well as at high pressure. Both non-spin and spin polarized calculations have been performed to check the magnetic stability. We observe that both the compounds are metallic in nature and ferro-magnetically stable at ambient pressure. The calculated ground state properties such as lattice constants and bulk modulus are compared with the available results. The Debye temperature is also estimated for the first time.

  9. Spectroscopic properties and thermal stability of Er3+/Yb3+-codoped fluorophosphate glasses

    NASA Astrophysics Data System (ADS)

    Li, Tao; Zhang, Qin-Yuan; Zhao, Chun; Feng, Zhou-Ming; Shi, Dong-Mei; Deng, Zai-De; Jiang, Zhong-Hong

    2005-06-01

    A comprehensive study on the thermal stability and spectroscopic properties of Er3+/Yb3+-codoped Al(PO3)3-based fluorophosphate glasses is reported of the 1.5μm fibre amplifiers in this paper. From optical absorption spectra, the Judd-Ofelt parameters of Er3+ in the glasses and several important optical properties, such as the radiative transition probability, the branching ratio and the spontaneous emission probability, have been calculated by using Judd-Ofelt theory. The fluorophosphate glass exhibits broadband near-infrared emission at 1.53 μm with a full width at half-maximum over 63nm and a large calculated stimulated-emission cross-section of 6.85×10-21cm2.

  10. Mechanical properties testing and results for thermal barrier coatings

    NASA Technical Reports Server (NTRS)

    Cruse, Thomas A.; Johnsen, B. P.; Nagy, Andrew

    1995-01-01

    The paper reports on several years of mechanical testing of thermal barrier coatings. The test results were generated to support the development of durability models for the coatings in heat engine applications. The test data that are reviewed include modulus, static strength, and fatigue strength data. The test methods and results are discussed, along with the significant difficulties inherent in mechanical testing of thermal barrier coating materials. The materials include 7 percent wt. and 8 percent wt. yttria, partially stabilized zirconia as well as a cermet material. Both low pressure plasma spray and electron-beam physical vapor deposited coatings were tested. The data indicate the basic trends in the mechanical properties of the coatings over a wide range of isothermal conditions. Some of the trends are correlated with material density.

  11. Changes in optical properties of rat skin during thermal coagulation

    NASA Astrophysics Data System (ADS)

    Thomsen, Sharon L.; Vijverberg, Helene; Huang, Robert; Schwartz, Jon A.

    1993-07-01

    Thermal coagulation of albino rat skin heated in vitro results in prominent changes of light scattering but relatively little in light absorption based on measurements using an integrating sphere spectrometer. The reduced scattering coefficients, (mu) s(1-g), gradually increase as temperatures increase from room temperature to 55 degree(s)C then rapidly decrease to plateau after 70 degree(s)C is reached. The differences among the (mu) s(1-g) values for the different wavelengths were greater at the lower temperatures than at higher temperatures. The absorption coefficient, (mu) a, changed very little over the test temperature range (room temperature to 90 degree(s)C) and then only at higher temperatures and for longer wavelengths. The optical property changes were associated with thermally induced light microscopic and ultrastructural changes in the dermal collagen, a major tissue component of skin.

  12. Mechanical properties testing and results for thermal barrier coatings

    SciTech Connect

    Cruse, T.A.; Johnsen, B.P.; Nagy, A.

    1995-10-01

    The paper reports on several years of mechanical testing of thermal barrier coatings. The test results were generated to support the development of durability models for the coatings in heat engine applications. The test data that are reviewed include modulus, static strength, and fatigue strength data. The test methods and results are discussed, along with the significant difficulties inherent in mechanical testing of thermal barrier coating materials. The materials include 7 percent wt. and 8 percent wt. yttria, partially stabilized zirconia as well as a cermet material. Both low pressure plasma spray and electron-beam physical vapor deposited coatings were tested. The data indicate the basic trends in the mechanical properties of the coatings over a wide range of isothermal conditions. Some of the trends are correlated with material density.

  13. Optical Property Evaluation of Next Generation Thermal Control Coatings

    NASA Technical Reports Server (NTRS)

    Jaworske, Donald A.; Deshpande, Mukund S.; Pierson, Edward A.

    2010-01-01

    Next generation white thermal control coatings were developed via the Small Business Innovative Research program utilizing lithium silicate chemistry as a binder. Doping of the binder with additives yielded a powder that was plasma spray capable and that could be applied to light weight polymers and carbon-carbon composite surfaces. The plasma sprayed coating had acceptable beginning-of-life and end-of-live optical properties, as indicated by a successful 1.5 year exposure to the space environment in low Earth orbit. Recent studies also showed the coating to be durable to simulated space environments consisting of 1 keV and 10 keV electrons, 4.5 MeV electrons, and thermal cycling. Large scale deposition was demonstrated on a polymer matrix composite radiator panel, leading to the selection of the coating for use on the Gravity Recovery And Interior Laboratory (GRAIL) mission.

  14. Numerical studies of the thermal design sensitivity calculation for a reaction-diffusion system with discontinuous derivatives

    NASA Technical Reports Server (NTRS)

    Hou, Jean W.; Sheen, Jeen S.

    1987-01-01

    The aim of this study is to find a reliable numerical algorithm to calculate thermal design sensitivities of a transient problem with discontinuous derivatives. The thermal system of interest is a transient heat conduction problem related to the curing process of a composite laminate. A logical function which can smoothly approximate the discontinuity is introduced to modify the system equation. Two commonly used methods, the adjoint variable method and the direct differentiation method, are then applied to find the design derivatives of the modified system. The comparisons of numerical results obtained by these two methods demonstrate that the direct differentiation method is a better choice to be used in calculating thermal design sensitivity.

  15. Calculation of large scale relative permeabilities from stochastic properties of the permeability field and fluid properties

    SciTech Connect

    Lenormand, R.; Thiele, M.R.

    1997-08-01

    The paper describes the method and presents preliminary results for the calculation of homogenized relative permeabilities using stochastic properties of the permeability field. In heterogeneous media, the spreading of an injected fluid is mainly sue to the permeability heterogeneity and viscosity fingering. At large scale, when the heterogeneous medium is replaced by a homogeneous one, we need to introduce a homogenized (or pseudo) relative permeability to obtain the same spreading. Generally, is derived by using fine-grid numerical simulations (Kyte and Berry). However, this operation is time consuming and cannot be performed for all the meshes of the reservoir. We propose an alternate method which uses the information given by the stochastic properties of the field without any numerical simulation. The method is based on recent developments on homogenized transport equations (the {open_quotes}MHD{close_quotes} equation, Lenormand SPE 30797). The MHD equation accounts for the three basic mechanisms of spreading of the injected fluid: (1) Dispersive spreading due to small scale randomness, characterized by a macrodispersion coefficient D. (2) Convective spreading due to large scale heterogeneities (layers) characterized by a heterogeneity factor H. (3) Viscous fingering characterized by an apparent viscosity ration M. In the paper, we first derive the parameters D and H as functions of variance and correlation length of the permeability field. The results are shown to be in good agreement with fine-grid simulations. The are then derived a function of D, H and M. The main result is that this approach lead to a time dependent . Finally, the calculated are compared to the values derived by history matching using fine-grid numerical simulations.

  16. Size effects on mechanical and thermal properties of thin films

    NASA Astrophysics Data System (ADS)

    Alam, Md Tarekul

    Materials, from electronic to structural, exhibit properties that are sensitive to their composition and internal microstructures such as grain and precipitate sizes, crystalline phases, defects and dopants. Therefore, the research trend has been to obtain fundamental understanding in processing-structure-properties to develop new materials or new functionalities for engineering applications. The advent of nanotechnology has opened a new dimension to this research area because when material size is reduced to nanoscale, properties change significantly from the bulk values. This phenomenon expands the problem to 'size-processing-structure-propertiesfunctionalities'. The reinvigorated research for the last few decades has established size dependency of the material properties such as thermal conductivity, Young's modulus and yield strength, electrical resistivity, photo-conductance etc. It is generally accepted that classical physical laws can be used to scale down the properties up to 25-50 nm length-scale, below which their significant deviation or even breakdown occur. This dissertation probes the size effect from a different perspective by asking the question, if nanoscale size influences one physical domain, why it would not influence the coupling between two or more domains? Or in other words, if both mechanical and thermal properties are different at the nanoscale, can mechanical strain influence thermal conductivity? The hypothesis of size induced multi-domain coupling is therefore the foundation of this dissertation. It is catalyzed by the only few computational studies available in the literature while experimental validations have been non-existent owing to experimental challenges. The objective of this research is to validate this hypothesis, which will open a novel avenue to tune properties and functionalities of materials with the size induced multi-domain coupling. Single domain characterization itself is difficult at the nanoscale due to specimen

  17. Modified Laser Flash Method for Thermal Properties Measurements and the Influence of Heat Convection

    NASA Technical Reports Server (NTRS)

    Lin, Bochuan; Zhu, Shen; Ban, Heng; Li, Chao; Scripa, Rosalia N.; Su, Ching-Hua; Lehoczky, Sandor L.

    2003-01-01

    The study examined the effect of natural convection in applying the modified laser flash method to measure thermal properties of semiconductor melts. Common laser flash method uses a laser pulse to heat one side of a thin circular sample and measures the temperature response of the other side. Thermal diffusivity can be calculations based on a heat conduction analysis. For semiconductor melt, the sample is contained in a specially designed quartz cell with optical windows on both sides. When laser heats the vertical melt surface, the resulting natural convection can introduce errors in calculation based on heat conduction model alone. The effect of natural convection was studied by CFD simulations with experimental verification by temperature measurement. The CFD results indicated that natural convection would decrease the time needed for the rear side to reach its peak temperature, and also decrease the peak temperature slightly in our experimental configuration. Using the experimental data, the calculation using only heat conduction model resulted in a thermal diffusivity value is about 7.7% lower than that from the model with natural convection. Specific heat capacity was about the same, and the difference is within 1.6%, regardless of heat transfer models.

  18. The thermal infrared radiance properties of dust aerosol over ocean

    NASA Astrophysics Data System (ADS)

    Hao, Zengzhou; Pan, Delu; Tu, Qianguang; Gong, Fang; Chen, Jianyu

    2015-10-01

    Asian dust storms, which can long-range transport to ocean, often occur on spring. The present of Asian dust aerosols over ocean makes some difficult for other studies, such as cloud detection, and also take some advantage for ocean, such as take nutrition into the ocean by dry or wet deposition. Therefore, it is important to study the dust aerosol and retrieve the properties of dust from satellite observations that is mainly from the thermal infrared radiance. In this paper, the thermal infrared radiance properties of dust aerosol over ocean are analyzed from MODIS and MTSAT2 observations and Streamer model simulations. By analyzing some line samples and a series of dust aerosol region, it shows that the dust aerosol brightness temperature at 12μm (BT12) is always greater than BT11 and BT8.5, and BT8.5 is general greater than BT11. The brightness temperature different between 11μm and 12μm (BTD11-12) increases with the dust intensity. And the BTD11-12 will become positive when the atmospheric relative humidity is greater than 70%. The BTD11-12 increases gradually with the surface temperature while the effect on BTD11-12 of dust layer temperature is not evident. Those are caused by the transmission of the dust aerosol is different at the two thermal infrared channels. During daytime, dust infrared brightness temperature at mid-infrared bands should reduce the visual radiance, which takes about 25K or less. In general, BT3.7 is greater than BT11 for dust aerosol. Those results are helpful to monitor or retrieve dust aerosol physical properties over ocean from satellite.

  19. Rheological and thermal properties of polylactide/silicate nanocomposites films.

    PubMed

    Ahmed, Jasim; Varshney, Sunil K; Auras, Rafeal

    2010-03-01

    Polylactide (DL)/polyethylene glycol/silicate nanocomposite blended biodegradable films have been prepared by solvent casting method. Rheological and thermal properties were investigated for both neat amorphous polylactide (PLA-DL form) and blend of montmorillonite (clay) and poly (ethylene glycol) (PEG). Melt rheology of the PLA individually and blends (PLA/clay; PLA/PEG; PLA/PEG/clay) were performed by small amplitude oscillation shear (SAOS) measurement. Individually, PLA showed an improvement in the viscoelastic properties in the temperature range from 180 to 190 degrees C. Incorporation of nanoclay (3% to 9% wt) was attributed by significant improvements in the elastic modulus (G') of PLA/clay blend due to intercalation at higher temperature. Both dynamic modulii of PLA/PEG blend were significantly reduced with addition of 10% PEG. Rheometric measurement could not be conducted while PLA/PEG blends containing 25% PEG. A blend of PLA/PEG/clay (68/23/9) showed liquid-like properties with excellent flexibility. Thermal analysis of different clay loading films indicated that the glass transition temperatures (T(g)) remained unaffected irrespective of clay concentration due to immobilization of polymer chain in the clay nanocomposite. PEG incorporation reduced the T(g) of the blend (PLA/PEG and PLA/PEG/clay) significantly. Both rheological and thermal analysis data supported plasticization and flexibility of the blended films. It is also interesting to study competition between PLA and PEG for the intercalation into the interlayer spacing of the clay. This study indicates that PLA/montmorillonite blend could serve as effective nano-composite for packaging and other applications. PMID:20492249

  20. Calculation of thermal fluxes of plasma torch reradiation under the action of laser radiation on a condensed target

    SciTech Connect

    Rudenko, V. V.

    2010-12-15

    The problem of laser deposition with allowance for thermal radiation transport inside and outside the laser torch is considered in a multigroup approximation. The energy fluxes of laser torch thermal radiation onto a target in the far and near zones are calculated as functions of time and the character of the exposure. It is shown that absorption of thermal fluxes in the substrate and target in the course of laser deposition results in their substantial heating. The possibility of diagnosing thermal radiation fluxes from the laser torch by using photodetectors is demonstrated.

  1. Separate effects evaluation for the Strategic Petroleum Reserve thermal model. [Calculation of fluid temperatures within the caverns

    SciTech Connect

    Tomasko, D.

    1985-11-01

    Sensitivity studies were performed for the Sandia Strategic Petroleum Reserve (SPR) thermal model. Analyses of the results obtained indicate that the following models are essential for correct temperature prediction: a counter-flow heat exchanger model, a mixing model, and a model for interfacial heat transfer between the saturated brine and the cavern crude oil. The thermal model was found to be fairly insensitive to the boundary conditions used at the extremities of the calculational mesh, as well as to enhanced heat transfer at the bottom of the cavern due to convection across the SPR porous media. The thermal calculations were most sensitive to variations in the thermal conductivity of the surrounding salt and the initial temperatures of the fluid in the caverns. Effects caused by uncertainties in the initial temperature of the brine were reduced by using a thermal log performed near the onset of oil fill. 7 refs., 88 figs., 4 tabs.

  2. Finite element calculations of the time dependent thermal fluxes in the laser-heated diamond anvil cell

    NASA Astrophysics Data System (ADS)

    Montoya, Javier A.; Goncharov, Alexander F.

    2012-06-01

    The time-dependent temperature distribution in the laser-heated diamond anvil cell (DAC) is examined using finite element simulations. Calculations are carried out for the practically important case of a surface-absorbing metallic plate (coupler) surrounded by a thermally insulating transparent medium. The time scales of the heat transfer in the DAC cavity are found to be typically on the order of tens of microseconds depending on the geometrical and thermochemical parameters of the constituent materials. The use of much shorter laser pulses (e.g., on the order of tens of nanoseconds) creates sharp radial temperature gradients, which result in a very intense and abrupt axial conductive heat transfer that exceeds the radiative heat transfer by several orders of magnitude in the practically usable temperature range (<12 000 K). In contrast, the use of laser pulses with several μs duration provides sufficiently uniform spatial heating conditions suitable for studying the bulk sample. The effect of the latent heat of melting on the temperature distribution has been examined in the case of iron and hydrogen for both pulsed and continuous laser heating. The observed anomalies in temperature-laser power dependencies cannot be due to latent heat effects only. Finally, we examine the applicability of a modification to the plate geometry Ångström method for measurements of the thermal diffusivity in the DAC. The calculations show substantial effects of the thermochemical parameters of the insulating medium on the amplitude change and phase shift between the surface temperature variations of the front and back of the sample, which makes this method dependent on the precise knowledge of the properties of the medium.

  3. Mechanical properties testing and results for thermal barrier coatings

    NASA Astrophysics Data System (ADS)

    Cruse, T. A.; Johnsen, B. P.; Nagy, A.

    1997-03-01

    Mechanical test data for thermal barrier coatings, including modulus, static strength, and fatigue strength data, are reviewed in support of the development of durability models for heat engine applica-tions. The materials include 7 and 8 wt % yttria partially stabilized zirconia (PSZ) as well as a cermet ma-terial (PSZ +10 wt % NiCoCrAlY). Both air plasma sprayed and electron beam physical vapor deposited coatings were tested. The data indicate the basic trends in the mechanical properties of the coatings over a wide range of isothermal conditions. Some of the trends are correlated with material density.

  4. Hemp Thermal Insulation Concrete with Alternative Binders, Analysis of their Thermal and Mechanical Properties

    NASA Astrophysics Data System (ADS)

    Sinka, M.; Sahmenko, G.; Korjakins, A.; Radina, L.; Bajare, D.

    2015-11-01

    One of the main challenges that construction industry faces today is how to address the demands for more sustainable, environmentally friendly and carbon neutral construction materials and building upkeep processes. One of the answers to these demands is lime-hemp concrete (LHC) building materials - carbon negative materials that have sufficient thermal insulation capabilities to be used as thermal insulation materials for new as well as for existing buildings. But one problem needs to be overcome before these materials can be used on a large scale - current manufacturing technology allows these materials to be used only as self-bearing thermal insulation material with large labour intensity in the manufacturing process. In order to lower the labour intensity and allow the material to be used in wider applications, a LHC block and board production is necessary, which in turn calls for the binders different from the classically used ones, as they show insufficient mechanical strength for this new use. The particular study focuses on alternative binders produced using gypsum-cement compositions ensuring they are usable in outdoor applications together with hemp shives. Physical, mechanical, thermal and water absorption properties of hemp concrete with various binders are addressed in the current study.

  5. Thermal radiative and thermodynamic properties of solid and liquid uranium and plutonium carbides in the visible–near-infrared range

    NASA Astrophysics Data System (ADS)

    Fisenko, Anatoliy I.; Lemberg, Vladimir F.

    2016-09-01

    The knowledge of thermal radiative and thermodynamic properties of uranium and plutonium carbides under extreme conditions is essential for designing a new metallic fuel materials for next generation of a nuclear reactor. The present work is devoted to the study of the thermal radiative and thermodynamic properties of liquid and solid uranium and plutonium carbides at their melting/freezing temperatures. The Stefan-Boltzmann law, total energy density, number density of photons, Helmholtz free energy density, internal energy density, enthalpy density, entropy density, heat capacity at constant volume, pressure, and normal total emissivity are calculated using experimental data for the frequency dependence of the normal spectral emissivity of liquid and solid uranium and plutonium carbides in the visible-near infrared range. It is shown that the thermal radiative and thermodynamic functions of uranium carbide have a slight difference during liquid-to-solid transition. Unlike UC, such a difference between these functions have not been established for plutonium carbide. The calculated values for the normal total emissivity of uranium and plutonium carbides at their melting temperatures is in good agreement with experimental data. The obtained results allow to calculate the thermal radiative and thermodynamic properties of liquid and solid uranium and plutonium carbides for any size of samples. Based on the model of Hagen-Rubens and the Wiedemann-Franz law, a new method to determine the thermal conductivity of metals and carbides at the melting points is proposed.

  6. Thermal radiative and thermodynamic properties of solid and liquid uranium and plutonium carbides in the visible-near-infrared range

    NASA Astrophysics Data System (ADS)

    Fisenko, Anatoliy I.; Lemberg, Vladimir F.

    2016-09-01

    The knowledge of thermal radiative and thermodynamic properties of uranium and plutonium carbides under extreme conditions is essential for designing a new metallic fuel materials for next generation of a nuclear reactor. The present work is devoted to the study of the thermal radiative and thermodynamic properties of liquid and solid uranium and plutonium carbides at their melting/freezing temperatures. The Stefan-Boltzmann law, total energy density, number density of photons, Helmholtz free energy density, internal energy density, enthalpy density, entropy density, heat capacity at constant volume, pressure, and normal total emissivity are calculated using experimental data for the frequency dependence of the normal spectral emissivity of liquid and solid uranium and plutonium carbides in the visible-near infrared range. It is shown that the thermal radiative and thermodynamic functions of uranium carbide have a slight difference during liquid-to-solid transition. Unlike UC, such a difference between these functions have not been established for plutonium carbide. The calculated values for the normal total emissivity of uranium and plutonium carbides at their melting temperatures is in good agreement with experimental data. The obtained results allow to calculate the thermal radiative and thermodynamic properties of liquid and solid uranium and plutonium carbides for any size of samples. Based on the model of Hagen-Rubens and the Wiedemann-Franz law, a new method to determine the thermal conductivity of metals and carbides at the melting points is proposed.

  7. Calculated fission properties of the heaviest elements: Vol. 2, Calculated single-particle levels in heavy nuclei

    SciTech Connect

    Moeller, P.; Nix, J.R.; Swiatecki, W.

    1986-09-01

    The decay properties of nuclei in many cases depend strongly on the quantum numbers of the single-particle levels in the vicinity of the Fermi surface. A striking illustration is the prolonged fission half-lives of odd nuclei relative to their even neighbors. The hindrance factor depends on the spin of unpaired odd particle and increases with increasing spin of the odd particle. The effect has been studied theoretically. For /sup 257/Fm the hindrance factor is almost ten orders of magnitude. The computer code for calculating nuclear masses calculates single-particle levels at the deformations considered as one step in the calculations. This code has been run for all nuclei considered in the 1981 mass study and the calculated single-particle levels were stored on permanent mass storage. This is actually point (I.D.1) in the research plan ('UNIFIED MODEL ...'). A computer code has been constructed for extracting levels of nuclei that are specified to the program and plotting them. Four such plots are included in this report as figs. 1-4. The levels are plotted relative to the Fermi surface of each nucleus. It is clear from the pictures that for /sup 257/Fm the calculations predict the N = 157 neutron orbital to have spin 9/2+ as is also found experimentally. The high spin is the reason for the large hindrance factor for fission of /sup 257/Fm. Figures of the type included here may be used to quickly survey larger regions of nuclei for candidates for special properties, such as unusually large hindrance factors in fission. More detailed calculations are usually required to determine the magnitude of the effects. We also include tables of the plotted single-particle levels since it is not always possible to determine the spin from an inspection of the plots, when levels are overlapping. 4 figs.

  8. New invariants of weighted graphs for calculating the critical properties of freons

    NASA Astrophysics Data System (ADS)

    Kruglyak, Yu. A.; Peredunova, I. V.

    2015-12-01

    A new approach to structure-property problems using new invariants of fully weighted graphs to provide a quantitative description of the critical properties of freons is proposed. A general principle for constructing topological invariants of fully weighted graphs for structure-property correlations is formulated. Two new invariants are proposed and used to calculate critical properties of freons of the methane, ethane, and propane series. It is shown that unlike all other known incremental methods, the proposed approach does not require the use of experimental data or calibrations to calculate critical properties. It ensures a statistically reliable linear dependence of all critical properties of freons on the value of the matching index for our corresponding molecular graph. Over 2.5 thousand previously unknown values of the critical properties of lower freons are calculated.

  9. The composition effect on the thermal and optical properties across CdZnTe crystals

    NASA Astrophysics Data System (ADS)

    Strzałkowski, K.

    2016-11-01

    Cd1‑x Zn x Te mixed crystals investigated in this work were grown from the melt using the vertical Bridgman–Stockbarger method in the whole range of composition 0  <  x  <  1 that is from one binary crystal (CdTe) to another (ZnTe). The real composition of grown crystals was measured with the SEM/EDS method along the growth axis. The segregation coefficient of Zn in a CdTe matrix has been evaluated as being close to unity. The energy gap as a function of the composition was determined from transmission spectroscopy. Thanks to that, the bowing parameter of this ternary alloy was found to be 0.458. In this work the systematical study of thermal properties of Cd1‑x Zn x Te alloys from one binary crystal (CdTe) to another (ZnTe) grown by the vertical Bridgman technique were undertaken for the first time. The thermal diffusivity and effusivity of the investigated crystals were derived from the experimental data and allowed the thermal conductivity to be calculated. Diagrams of the thermal conductivity versus composition were analyzed applying the model for mixed semiconducting crystals given by Sadao Adachi. Thanks to that, the contribution of the thermal resistivity arising from the lattice disorder to the total resistivity of the crystal has been determined.

  10. Elastic and thermal properties of the layered thermoelectrics BiOCuSe and LaOCuSe

    NASA Astrophysics Data System (ADS)

    Saha, S. K.; Dutta, G.

    2016-09-01

    We determine the elastic properties of the layered thermoelectrics BiOCuSe and LaOCuSe using first-principles density functional theory calculations. To predict their stability, we calculate six distinct elastic constants, where all of them are positive, and suggest mechanically stable tetragonal crystals. As elastic properties relate to the nature and the strength of the chemical bond, the latter is analyzed by means of real-space descriptors, such as the electron localization function (ELF) and Bader charge. From elastic constants, a set of related properties, namely, bulk modulus, shear modulus, Young's modulus, sound velocity, Debye temperature, Grüneisen parameter, and thermal conductivity, are evaluated. Both materials are found to be ductile in nature and not brittle. We find BiOCuSe to have a smaller sound velocity and, hence, within the accuracy of the used Slack's model, a smaller thermal conductivity than LaOCuSe. Our calculations also reveal that the elastic properties and the related lattice thermal transport of both materials exhibit a much larger anisotropy than their electronic band properties that are known to be moderately anisotropic because of a moderate effective-electron-mass anisotropy. Finally, we determine the lattice dynamical properties, such as phonon dispersion, atomic displacement, and mode Grüneisen parameters, in order to correlate the elastic response, chemical bonding, and lattice dynamics.

  11. Thermophysical properties of nitrogen plasmas under thermal equilibrium and non-equilibrium conditions

    SciTech Connect

    Wang Weizong; Rong Mingzhe; Yan, J. D.; Spencer, Joseph W.; Murphy, A. B.

    2011-11-15

    Calculated thermophysical properties of nitrogen plasmas in and out of thermal equilibrium are presented. The cut-off of the partition functions due to the lowering of the ionization potential has been taken into account, together with the contributions from different core excited electronic states. The species composition and thermodynamic properties are determined numerically using the Newton-Raphson iterative method, taking into account the corrections due to Coulomb interactions. The transport properties including diffusion coefficient, viscosity, thermal conductivity, and electrical conductivity are calculated using the most recent collision interaction potentials by adopting Devoto's electron and heavy particle decoupling approach, expanded to the third-order approximation (second-order for viscosity) in the framework of Chapman-Enskog method. Results are presented in the pressure range of 0.1 atm-10 atm and in electron temperature range from 300 to 40 000 K, with the ratio of electron temperature to heavy-particle temperature varied from 1 to 20. Results are compared with those from previous works, and the influences of different definitions of the Debye length are discussed.

  12. Molecular Dynamics Modeling of Thermal Properties of Aluminum Near Melting Line

    NASA Astrophysics Data System (ADS)

    Karavaev, A. V.; Dremov, V. V.; Sapozhnikov, F. A.

    2006-08-01

    In this work we present results of calculations of thermal properties of solid and liquid phases of aluminum at different densities and temperatures using classical molecular dynamics with EAM potential function. Dependencies of heat capacity CV on temperature and density have been analyzed. It was shown that when temperature increases, heat capacity CV behavior deviates from that by Dulong-Petit law. It may be explained by influence of anharmonicity of crystal lattice vibrations. Comparison of heat capacity CV of liquid phase with Grover's model has been performed. Dependency of aluminum melting temperature on pressure has been acquired.

  13. Thermal properties of liquid crystal hexylbenzoic acid/octyloxybenzoic acid mixture

    NASA Astrophysics Data System (ADS)

    Okumus, M.

    2015-03-01

    The thermal behaviors of binary mixture formed from hydrogen bonded nematic liquid crystals 4-hexylbenzoic acid and 4-(octyloxy)benzoic acid, were investigated by differential scanning calorimetry (DSC). The phase transition temperatures and enthalpies were determined by using calorimetric methods on DSC. The DSC results clearly indicate that the produced liquid crystal mixture displays liquid crystalline properties. The phase transition temperature values increase with increasing heating rate between 5 °C/min and 20 °C/min, and the calculated activation energy values show that the reaction arising during the phase transitions of the mixture is regular.

  14. The thermal and electrical properties of the promising semiconductor MXene Hf2CO2

    PubMed Central

    Zha, Xian-Hu; Huang, Qing; He, Jian; He, Heming; Zhai, Junyi; Francisco, Joseph S.; Du, Shiyu

    2016-01-01

    With the growing interest in low dimensional materials, MXenes have also attracted considerable attention recently. In this work, the thermal and electrical properties of oxygen-functionalized M2CO2 (M = Ti, Zr, Hf) MXenes are investigated using first-principles calculations. Hf2CO2 is determined to exhibit a thermal conductivity better than MoS2 and phosphorene. The room-temperature thermal conductivity along the armchair direction is determined to be 86.25~131.2 Wm−1 K−1 with a flake length of 5~100 μm. The room temperature thermal expansion coefficient of Hf2CO2 is 6.094 × 10−6 K−1, which is lower than that of most metals. Moreover, Hf2CO2 is determined to be a semiconductor with a band gap of 1.657 eV and to have high and anisotropic carrier mobility. At room temperature, the Hf2CO2 hole mobility in the armchair direction (in the zigzag direction) is determined to be as high as 13.5 × 103 cm2V−1s−1 (17.6 × 103 cm2V−1s−1). Thus, broader utilization of Hf2CO2, such as the material for nanoelectronics, is likely. The corresponding thermal and electrical properties of Ti2CO2 and Zr2CO2 are also provided. Notably, Ti2CO2 presents relatively lower thermal conductivity but much higher carrier mobility than Hf2CO2. According to the present results, the design and application of MXene based devices are expected to be promising. PMID:27302597

  15. The thermal and electrical properties of the promising semiconductor MXene Hf2CO2

    NASA Astrophysics Data System (ADS)

    Zha, Xian-Hu; Huang, Qing; He, Jian; He, Heming; Zhai, Junyi; Francisco, Joseph S.; Du, Shiyu

    2016-06-01

    With the growing interest in low dimensional materials, MXenes have also attracted considerable attention recently. In this work, the thermal and electrical properties of oxygen-functionalized M2CO2 (M = Ti, Zr, Hf) MXenes are investigated using first-principles calculations. Hf2CO2 is determined to exhibit a thermal conductivity better than MoS2 and phosphorene. The room-temperature thermal conductivity along the armchair direction is determined to be 86.25~131.2 Wm‑1 K‑1 with a flake length of 5~100 μm. The room temperature thermal expansion coefficient of Hf2CO2 is 6.094 × 10‑6 K‑1, which is lower than that of most metals. Moreover, Hf2CO2 is determined to be a semiconductor with a band gap of 1.657 eV and to have high and anisotropic carrier mobility. At room temperature, the Hf2CO2 hole mobility in the armchair direction (in the zigzag direction) is determined to be as high as 13.5 × 103 cm2V‑1s‑1 (17.6 × 103 cm2V‑1s‑1). Thus, broader utilization of Hf2CO2, such as the material for nanoelectronics, is likely. The corresponding thermal and electrical properties of Ti2CO2 and Zr2CO2 are also provided. Notably, Ti2CO2 presents relatively lower thermal conductivity but much higher carrier mobility than Hf2CO2. According to the present results, the design and application of MXene based devices are expected to be promising.

  16. The thermal and electrical properties of the promising semiconductor MXene Hf2CO2.

    PubMed

    Zha, Xian-Hu; Huang, Qing; He, Jian; He, Heming; Zhai, Junyi; Francisco, Joseph S; Du, Shiyu

    2016-01-01

    With the growing interest in low dimensional materials, MXenes have also attracted considerable attention recently. In this work, the thermal and electrical properties of oxygen-functionalized M2CO2 (M = Ti, Zr, Hf) MXenes are investigated using first-principles calculations. Hf2CO2 is determined to exhibit a thermal conductivity better than MoS2 and phosphorene. The room-temperature thermal conductivity along the armchair direction is determined to be 86.25~131.2 Wm(-1) K(-1) with a flake length of 5~100 μm. The room temperature thermal expansion coefficient of Hf2CO2 is 6.094 × 10(-6) K(-1), which is lower than that of most metals. Moreover, Hf2CO2 is determined to be a semiconductor with a band gap of 1.657 eV and to have high and anisotropic carrier mobility. At room temperature, the Hf2CO2 hole mobility in the armchair direction (in the zigzag direction) is determined to be as high as 13.5 × 10(3) cm(2)V(-1)s(-1) (17.6 × 10(3) cm(2)V(-1)s(-1)). Thus, broader utilization of Hf2CO2, such as the material for nanoelectronics, is likely. The corresponding thermal and electrical properties of Ti2CO2 and Zr2CO2 are also provided. Notably, Ti2CO2 presents relatively lower thermal conductivity but much higher carrier mobility than Hf2CO2. According to the present results, the design and application of MXene based devices are expected to be promising. PMID:27302597

  17. Thermal Properties of Unusual Local-Scale Features on Vesta

    NASA Technical Reports Server (NTRS)

    Capria, M.; DeSanctis, M.; Palomba, E.; Grassi, D.; Capaccioni, F.; Ammannito, E.; Combe, J.; Sunshine, J. M.; Titus, T. N.; Mittlefehldt, D. W.; Li, J.; Russell, C. T.; Raymond, C. A.

    2012-01-01

    On Vesta, the thermal behavior of areas of unusual albedo seen at the local scale can be related to physical properties that can provide information about the origin of those materials. We used Dawn s Visible and Infrared Mapping Spectrometer (VIR) hyperspectral cubes to retrieve surface temperatures and emissivities, with high accuracy as long as temperatures are greater than 180 K. Data acquired in the Survey phase (23 July through 29 August 2011) show several unusual surface features: 1) high-albedo (bright) and low-albedo (dark) material deposits, 2) spectrally distinct ejecta and pitted materials, 3) regions suggesting finer-grained materials. Some of the unusual dark and bright features were reobserved by VIR in the subsequent High-Altitude Mapping Orbit (HAMO) and Low- Altitude Mapping Orbit (LAMO) phases at increased pixel resolution. In this work we present temperature maps and emissivities of several local-scale features that were observed by Dawn under different illumination conditions and different local solar times. Data from VIR's IR channel show that bright regions generally correspond to regions with lower thermal emission, i.e. lower temperature, while dark regions correspond to areas with higher thermal emission, i.e. higher temperature. This behavior confirms that many of the dark appearances in the VIS mainly reflect albedo variations, and not, for example, shadowing. During maximum daily insolation, dark features in the equatorial region may rise to temperatures greater than 270 K, while brightest features stop at roughly 258 K, local solar time being similar. However, pitted materials, showing relatively low reflectance, have significantly lower temperatures, as a result of differences in composition and/or structure (e.g, average grain size of the surface regolith, porosity, etc.). To complement this work, we provide preliminary values of thermal inertia for some bright and dark features.

  18. A computer program for calculation of spectral radiative properties of gas mixtures

    NASA Technical Reports Server (NTRS)

    Nealy, J. E.

    1975-01-01

    A computer code is described whereby calculations of radiative properties of gas mixtures may be made. The program is arranged so that distinct radiative processes for each species are computed in individual subroutines. Provision is made for calculating radiative properties in nonequilibrium situations - separate rotational, vibrational, and electronic temperatures may be used. These features should provide a flexibility not currently available in such programs. The basic equations and the program listing in FORTRAN 4 language are presented. Sample calculations are given for high temperature air and carbon dioxide and are compared to calculations made with previously developed programs.

  19. Understanding and Predicting the Thermal Explosion Violence of HMX-Based and RDX-Based Explosives - Experimental Measurements of Material Properties and Reaction Violence

    SciTech Connect

    Maienschein, J L; Wardell, J F; Weese, R K; Cunningham, B J; Tran, T D

    2002-07-03

    The violence of thermal explosions with energetic materials is affected by many material properties, including mechanical and thermal properties, thermal ignition kinetics, and deflagration behavior. These properties must be characterized for heated samples as well as pristine materials. We present available data for these properties for two HMX-based formulations--LX-04 and PBX-9501, and two RDX-based formulations--Composition B and PBXN-109. We draw upon separately published data on the thermal explosion violence with these materials to compare the material properties with the observed violence. We have the most extensive data on deflagration behavior of these four formulations, and we discuss the correlation of the deflagration data with the violence results. The data reported here may also be used to develop models for application in simulation codes such as ALE3D to calculate and Dredict thermal explosion violence.

  20. PROPERTIES OF FIBERBOARD OVERPACK MATERIAL IN THE 9975 SHIPPING PACKAGE FOLLOWING THERMAL AGING

    SciTech Connect

    Daugherty, W

    2007-01-10

    Many radioactive material shipping packages incorporate cane fiberboard overpacks for thermal insulation and impact resistance. Mechanical, thermal and physical properties have been measured on cane fiberboard following thermal aging in several temperature/humidity environments. Several of the measured properties change significantly over time in the more severe environments, while other properties are relatively constant. These properties continue to be tracked, with the goal of developing a model for predicting a service life under long-term storage conditions.

  1. Thermal and microstructural properties of fine-grained material at the Viking Lander 1 site

    NASA Astrophysics Data System (ADS)

    Paton, M. D.; Harri, A.-M.; Savijärvi, H.; Mäkinen, T.; Hagermann, A.; Kemppinen, O.; Johnston, A.

    2016-06-01

    As Viking Lander 1 touched down on Mars one of its footpads fully penetrated a patch of loose fine-grained drift material. The surrounding landing site, as observed by VL-1, was found to exhibit a complex terrain consisting of a crusted surface with an assortment of rocks, large dune-like drifts and smaller patches of drift material. We use a temperature sensor attached to the buried footpad and covered in fine-grained material to determine the thermal properties of drift material at the VL-1 site. The thermal properties are used to investigate the microstructure of the drift material and understand its relevance to surface-atmosphere interactions. We obtained a thermal inertia value of 103 ± 22 tiu. This value is in the upper range of previous thermal inertia estimates of martian dust as measured from orbit and is significantly lower than the regional thermal inertia of the VL-1 site, of around 283 tiu, obtained from orbit. We estimate a thermal inertia of around 263 ± 29 tiu for the duricrust at the VL-1 site. It was noted the patch of fine-grained regolith around the footpad was about 20-30 K warmer compared to similar material beyond the thermal influence of the lander. An effective diameter of 8 ± 5 μm was calculated for the particles in the drift material. This is larger than atmospheric dust and large compared to previous estimates of the drift material particle diameter. We interpret our results as the presence of a range of particle sizes, <8 μm, in the drift material with the thermal properties being controlled by a small amount of large particles (˜8 μm) and its cohesion being controlled by a large amount of smaller particles. The bulk of the particles in the drift material are therefore likely comparable in size to that of atmospheric dust. The possibility of larger particles being locked into a fine-grained material has implications for understanding the mobilisation of wind blown materials on Mars.

  2. A theoretical study of the elastic and thermal properties of ScRu compound under pressure

    NASA Astrophysics Data System (ADS)

    Huang, Shuo; Li, Rui-Zi; Qi, San-Tao; Chen, Bao; Shen, Jiang

    2014-06-01

    The elastic and thermal properties of ScRu under pressure are studied using a first-principles pseudopotential method within the generalized gradient approximation. The calculated lattice parameter and formation enthalpy are in good agreement with the previous experimental and theoretical results. From the static finite strain technique, we obtained three independent elastic constants (C 11, C 12 and C 44) and various secondary elasticity parameters such as shear modulus, Young’s modulus and elastic anisotropy, as functions of pressure. This study also provided the pressure and temperature variations of the bulk modulus, Debye temperature, thermal expansion coefficient and heat capacity in wide pressure (0-60 GPa) and temperature (0-1800 K) ranges.

  3. Phonon and thermal expansion properties in Weyl semimetals MX (M = Nb, Ta; X = P, As): ab initio studies.

    PubMed

    Chang, Dahu; Liu, Yaming; Rao, Fengfei; Wang, Fei; Sun, Qiang; Jia, Yu

    2016-06-01

    Weyl semimetal (WSM) is a new type of topological quantum material for future spintronic devices. Using the first-principles density functional theory, we systematically investigated the thermal expansion properties, and the temperature dependence of isovolume heat capacity and bulk modulus in WSMs MX (M = Nb, Ta; X = P, As). We also presented the phonon dispersion curves and its variation under stress in MX and the anisotropic thermal expansion properties due to the anisotropic crystal structure in WSMs have been predicted in our calculations. Intriguing, we found that the heat capacities increase more rapidly with increasing temperature in the low temperature region for all MX. Furthermore, our results showed that the thermal expansion properties are determined mainly by the isovolume heat capacity at low temperatures, while the bulk modulus has the major effect at high temperatures. These results are useful for applications of WSMs in electronic and spintronic devices. PMID:27174542

  4. Thermal properties and dynamic mechanical properties of ceramic fillers filled epoxy composites

    NASA Astrophysics Data System (ADS)

    Saidina, D. S.; Mariatti, M.; Juliewatty, J.

    2015-07-01

    This present study is aimed to enhance the thermal and dynamic mechanical properties of ceramic fillers such as Calcium Copper Titanate, CaCu3Ti4O12 (CCTO) and Barium Titanate (BaTiO3) filled epoxy thin film composites. As can be seen from the results, 20 vol% BaTiO3/epoxy thin film composite showed the lowest coefficient of thermal expansion (CTE) value, the highest decomposition temperature (T5 and Tonset) and weight of residue among the composites as the filler has low CTE value, distributed homogeneously throughout the composite and less voids can be seen between epoxy resin and BaTiO3 filler.

  5. Phonon excitations and related thermal properties of aluminum nitride

    SciTech Connect

    Nipko, J.C.; Loong, C.

    1998-05-01

    The phonon density of states of aluminum nitride was determined by time-of-flight neutron spectroscopy using a polycrystalline sample. The observed phonon excitation spectrum consists of a broadband centered at about 35 meV, a small gap in the 75{endash}80 meV region, and two sharp bands at approximately 85 and 92 meV. A rigid-ion model was applied to the interpretation of the data. After optimization, the model provided a satisfactory description of the neutron results as well as the Raman and IR data, sound-velocity measurements, and the lattice specific heat reported in the literature. The partial and total DOS and the phonon-dispersion curves along major symmetry directions of the Brillouin zone were calculated, and the contribution of phonons to the Debye behavior of the low-temperature thermal conductivity was discussed. {copyright} {ital 1998} {ital The American Physical Society}

  6. THERMODYNAMIC PROPERTIES OF MC (M = V, Nb, Ta): FIRST-PRINCIPLES CALCULATIONS

    NASA Astrophysics Data System (ADS)

    Cao, Yong; Zhu, Jingchuan; Liu, Yong; Long, Zhishen

    2013-07-01

    Through the quasi-harmonic Debye model, the pressure and temperature dependences of linear expansion coefficient, bulk modulus, Debye temperature and heat capacity have been investigated. The calculated thermodynamic properties were compared with experimental data and satisfactory agreement is reached.

  7. Thermal, dielectric and structural properties of Enceladus' leading face

    NASA Astrophysics Data System (ADS)

    Le Gall, Alice; Bonnefoy, Léa; Leyrat, Cedric; Janssen, Michael A.

    2016-10-01

    The Cassini RADAR was initially designed to examine the surface of Titan through the veil of its optically-opaque atmosphere. However, it is occasionally used to observe airless Saturn's moons from long range and, less frequently, during targeted flybys. In particular, the 16th targeted encounter of Enceladus (Nov. 6, 2011, flyby E16) was dedicated to the RADAR instrument which then acquired data for over 4 hours. This paper focuses on the mid-resolution (0.1-0.6REnceladus) and low-resolution polarized data (0.6-1.0REnceladus) collected during the E16 flyby in the radiometry mode of the RADAR, mainly on the leading side of the moon.In its passive mode, the RADAR records the thermal emission at 2-cm wavelength from, likely, the first meters of an icy surface. Ries and Janssen (2015) first analyzed the E16 mid-resolution radiometry observation and reported on a large-scale emissivity anomaly, possibly associated with the seemingly young tectonized Leading Hemisphere Terrain mapped by Crow-Willard and Pappalardo (2015). With the goal of further investigating the extension of the anomaly region and providing constrains on the thermal, dielectric and structural properties of Enceladus' near surface, we have re-examined this dataset as well as observations acquired in two orthogonal polarizations with the help of a thermal model. This thermal model accounts for both diurnal and seasonal variations of the incident flux, including eclipses which is of importance for the E16 observations partially occurred during a solar eclipse by Saturn.Preliminary results suggest that the average thermal inertia of the near surface of Enceladus' leading face is relatively low, as low as 40 Jm-2K-1s-1/2 . This value does not depart much from the one inferred from measurements in the IR suggesting that the surface of Enceladus is covered by a very porous regolith, at least a few meters thick. In agreement, with this interpretation, the degree of volume scattering (i.e., high

  8. Optical and mechanical properties of thermally evaporated fluoride thin films

    SciTech Connect

    Zhang, K.; Fahey, R.; Jasinski, D.; Scarpino, C.; Dziendziel, R.; Burger, S.; DePoy, D.

    1998-06-08

    As a result of health and safety issues surrounding the use of radioactive materials on coated optical components, there has been renewed interest in coating materials whose optical and mechanical properties approach those offered by their radioactive counterparts. Due to the radioactive nature of ThF{sub 4} and its widespread use in optical coatings, the coating industry is examining other low index and non-radioactive fluorides as possible alternatives. In this paper, the authors present the results of an experimental study on the optical and mechanical properties of thermally evaporated ThF{sub 4}, DyF{sub 3}, CeF{sub 3}, LiF, HfF{sub 4}, IRX, and IRB thin films, where the materials were deposited at different substrate temperatures. The objective is to examine this series of fluorides under comparable deposition conditions and with respect to such material properties as: n and k, film stress, and environmental stability. The optical constants of these fluorides were evaluated over the wavelength region from 1.0 {micro}m to 12.5 {micro}m.

  9. Synthesis and thermal properties of strontium and calcium peroxides

    NASA Technical Reports Server (NTRS)

    Philipp, Warren H.; Kraft, Patricia A.

    1989-01-01

    A practical synthesis and a discussion of some chemical properties of pure strontium peroxide and calcium peroxide are presented. The general synthesis of these peroxides involves precipitation of their octahydrates by addition of H2O2 to aqueous ammoniacal Sr(NO3)2 or CaCl2. The octahydrates are converted to the anhydrous peroxides by various dehydration techniques. A new x-ray diffraction powder pattern for CaO2 x 8H2O is given from which lattice parameters a=6.212830 and c=11.0090 were calculated on the basis of the tetragonal crystal system.

  10. Thermal Decomposition of NCN: Shock-Tube Study, Quantum Chemical Calculations, and Master-Equation Modeling.

    PubMed

    Busch, Anna; González-García, Núria; Lendvay, György; Olzmann, Matthias

    2015-07-16

    The thermal decomposition of cyanonitrene, NCN, was studied behind reflected shock waves in the temperature range 1790-2960 K at pressures near 1 and 4 bar. Highly diluted mixtures of NCN3 in argon were shock-heated to produce NCN, and concentration-time profiles of C atoms as reaction product were monitored with atomic resonance absorption spectroscopy at 156.1 nm. Calibration was performed with methane pyrolysis experiments. Rate coefficients for the reaction (3)NCN + M → (3)C + N2 + M (R1) were determined from the initial slopes of the C atom concentration-time profiles. Reaction R1 was found to be in the low-pressure regime at the conditions of the experiments. The temperature dependence of the bimolecular rate coefficient can be expressed with the following Arrhenius equation: k1(bim) = (4.2 ± 2.1) × 10(14) exp[-242.3 kJ mol(-1)/(RT)] cm(3) mol(-1) s(-1). The rate coefficients were analyzed by using a master equation with specific rate coefficients from RRKM theory. The necessary molecular data and energies were calculated with quantum chemical methods up to the CCSD(T)/CBS//CCSD/cc-pVTZ level of theory. From the topography of the potential energy surface, it follows that reaction R1 proceeds via isomerization of NCN to CNN and subsequent C-N bond fission along a collinear reaction coordinate without a tight transition state. The calculations reproduce the magnitude and temperature dependence of the rate coefficient and confirm that reaction R1 is in the low-pressure regime under our experimental conditions.

  11. Non-destructive thermal wave method applied to study thermal properties of fast setting time endodontic cement

    NASA Astrophysics Data System (ADS)

    Picolloto, A. M.; Mariucci, V. V. G.; Szpak, W.; Medina, A. N.; Baesso, M. L.; Astrath, N. G. C.; Astrath, F. B. G.; Santos, A. D.; Moraes, J. C. S.; Bento, A. C.

    2013-11-01

    The thermal wave method is applied for thermal properties measurement in fast endodontic cement (CER). This new formula is developed upon using Portland cement in gel and it was successfully tested in mice with good biocompatibility and stimulated mineralization. Recently, thermal expansion and setting time were measured, conferring to this material twice faster hardening than the well known Angelus Mineral trioxide aggregate (MTA) the feature of fast hardening (˜7 min) and with similar thermal expansion (˜12 μstrain/ °C). Therefore, it is important the knowledge of thermal properties like thermal diffusivity, conductivity, effusivity in order to match thermally the tissue environment upon its application in filling cavities of teeth. Photothermal radiometry technique based on Xe illumination was applied in CER disks 600 μm thick for heating, with prepared in four particle sizes (25, 38, 45, and 53) μm, which were added microemulsion gel with variation volumes (140, 150, 160, and 170) μl. The behavior of the thermal diffusivity CER disks shows linear decay for increase emulsion volume, and in contrast, thermal diffusivity increases with particles sizes. Aiming to compare to MTA, thermal properties of CER were averaged to get the figure of merit for thermal diffusivity as (44.2 ± 3.6) × 10-3 cm2/s, for thermal conductivity (228 ± 32) mW/cm K, the thermal effusivity (1.09 ± 0.06) W s0.5/cm2 K and volume heat capacity (5.2 ± 0.7) J/cm3 K, which are in excellent agreement with results of a disk prepared from commercial MTA-Angelus (grain size < 10 μm using 57 μl of distilled water).

  12. Non-destructive thermal wave method applied to study thermal properties of fast setting time endodontic cement

    SciTech Connect

    Picolloto, A. M.; Mariucci, V. V. G.; Szpak, W.; Medina, A. N.; Baesso, M. L.; Astrath, N. G. C.; Astrath, F. B. G.; Bento, A. C.; Santos, A. D.; Moraes, J. C. S.

    2013-11-21

    The thermal wave method is applied for thermal properties measurement in fast endodontic cement (CER). This new formula is developed upon using Portland cement in gel and it was successfully tested in mice with good biocompatibility and stimulated mineralization. Recently, thermal expansion and setting time were measured, conferring to this material twice faster hardening than the well known Angelus Mineral trioxide aggregate (MTA) the feature of fast hardening (∼7 min) and with similar thermal expansion (∼12 μstrain/ °C). Therefore, it is important the knowledge of thermal properties like thermal diffusivity, conductivity, effusivity in order to match thermally the tissue environment upon its application in filling cavities of teeth. Photothermal radiometry technique based on Xe illumination was applied in CER disks 600 μm thick for heating, with prepared in four particle sizes (25, 38, 45, and 53) μm, which were added microemulsion gel with variation volumes (140, 150, 160, and 170) μl. The behavior of the thermal diffusivity CER disks shows linear decay for increase emulsion volume, and in contrast, thermal diffusivity increases with particles sizes. Aiming to compare to MTA, thermal properties of CER were averaged to get the figure of merit for thermal diffusivity as (44.2 ± 3.6) × 10{sup −3} cm{sup 2}/s, for thermal conductivity (228 ± 32) mW/cm K, the thermal effusivity (1.09 ± 0.06) W s{sup 0.5}/cm{sup 2} K and volume heat capacity (5.2 ± 0.7) J/cm{sup 3} K, which are in excellent agreement with results of a disk prepared from commercial MTA-Angelus (grain size < 10 μm using 57 μl of distilled water)

  13. cluster-lensing: Tools for calculating properties and weak lensing profiles of galaxy clusters

    NASA Astrophysics Data System (ADS)

    Ford, Jes

    2016-05-01

    The cluster-lensing package calculates properties and weak lensing profiles of galaxy clusters. Implemented in Python, it includes cluster mass-richness and mass-concentration scaling relations, and NFW halo profiles for weak lensing shear, the differential surface mass density ΔΣ(r), and for magnification, Σ(r). Optionally the calculation will include the effects of cluster miscentering offsets.

  14. Walker Diffusion Method for Calculation of Transport Properties of Finite Composite Systems

    SciTech Connect

    Van Siclen, Clinton D

    2002-01-01

    A heterogeneous medium may be represented by a scalar field of local transport coefficients (e.g., conductivity) or by a “resistor network” derived from that scalar field. In either case the effective (macroscopic) and local (microscopic) transport properties may be calculated by the walker diffusion method. Some sample calculations for disordered systems are presented to demonstrate the method.

  15. Physical properties of zircon and scheelite lutetium orthovanadate: Experiment and first-principles calculation

    SciTech Connect

    Huang, Zuocai; Zhang, Lei; Pan, Wei

    2013-09-15

    Pure zircon and scheelite LuVO{sub 4} were prepared by solid state reaction and high-pressure route, respectively. Structure, elastic constants, lattice dynamics and thermodynamics of LuVO{sub 4} polymorphs were studied by experiments and first principles calculation. Calculations here are in good agreement with the experimental results. The phonon dispersions of LuVO{sub 4} polymorphs were studied by the linear response method. The calculated phonon dispersions show that zircon and scheelite LuVO{sub 4} phases are dynamically stable. Raman-active frequencies were measured and assigned to different modes according to the calculations. The internal frequencies shift downward after phase transition from zircon to scheelite. Born effective charge tensors elements for both phases are analyzed. The finite temperature thermodynamic properties of LuVO{sub 4} polymorphs were calculated from the obtained phonon density of states by quasi-harmonic approach. - Graphical abstract: Lutetium orthovanadate polymorphs were synthesized by SSR and HP methods and their physical and chemical properties, including lattice dynamical properties, were determined by DFT calculations and experiments. Display Omitted - Highlights: • Pure zircon and scheelite LuVO{sub 4} polymorphs were synthesized by solid state reaction and high-pressure route. • Chemical and physical properties of LuVO4 polymorphs were studied by experiments and first principles calculation. • Raman-active frequencies were measured and assigned to different modes according to the calculations. • Lattice dynamics of polymorphs were discussed in details.

  16. Physical properties of vacuum evaporated CdTe thin films with post-deposition thermal annealing

    NASA Astrophysics Data System (ADS)

    Chander, Subhash; Dhaka, M. S.

    2015-09-01

    This paper presents the physical properties of vacuum evaporated CdTe thin films with post-deposition thermal annealing. The thin films of thickness 500 nm were grown on glass and indium tin oxide (ITO) coated glass substrates employing thermal vacuum evaporation technique followed by post-deposition thermal annealing at temperature 450 °C. These films were subjected to the X-ray diffraction (XRD),UV-Vis spectrophotometer, source meter and atomic force microscopy (AFM) for structural, optical, electrical and surface morphological analysis respectively. The X-ray diffraction patterns reveal that the films have zinc-blende structure of single cubic phase with preferred orientation (111) and polycrystalline in nature. The crystallographic and optical parameters are calculated and discussed in brief. The optical band gap is found to be 1.62 eV and 1.52 eV for as-grown and annealed films respectively. The I-V characteristics show that the conductivity is decreased for annealed thin films. The AFM studies reveal that the surface roughness is observed to be increased for thermally annealed films.

  17. First Principle Calculations of the Electronic Structure, Phase Transition and Properties of ZrSiO4 Polymorphs

    SciTech Connect

    Du, Jincheng; Devanathan, Ram; Corrales, L Rene; Weber, William J

    2012-01-01

    First principle periodic density functional theory (DFT) calculations have been performed to understand the electronic structure, chemical bonding, phase transition, and physical properties of the zircon (in the chemical composition of ZrSiO4) and its high pressure phase reidite. Temperature effect on phase transition and thermal-mechanical properties such as heat capacity and bulk modulus have been studied by combining the equation of states obtained from DFT calculations with the quasi-harmonic Debye model to take into account the entropy contribution to free energy. Local density approximation (LDA) and generalized gradient approximation (GGA) DFT functionals have been systematically compared in predicting the structure and property of this material. It is found that the LDA functional provides a better description of the equilibrium structure and bulk modulus, while GGA predicts a transition pressure closer to experimental values. Both functionals correctly predict the relative stability of the two phases, with GGA giving slightly larger energy differences. The calculated band structures show that both zircon and reidite have indirect bandgaps and the reidite phase has a narrower bandgap than the zircon phase. The atomic charges determined using the Bader method show that bonding in reidite has a stronger covalent character.

  18. Thermal Expansion Calculation of Silicate Glasses at 210°C, Based on the Systematic Analysis of Global Databases

    SciTech Connect

    Fluegel, Alex

    2010-10-01

    Thermal expansion data for more than 5500 compositions of silicate glasses were analyzed statistically. These data were gathered from the scientific literature, summarized in SciGlass© 6.5, a new version of the well known glass property database and information system. The analysis resulted in a data reduction from 5500 glasses to a core of 900, where the majority of the published values is located within commercial glass composition ranges and obtained over the temperature range 20 to 500°C. A multiple regression model for the linear thermal expansivity at 210°C, including error formula and detailed application limits, was developed based on those 900 core data from over 100 publications. The accuracy of the model predictions is improved about twice compared to previous work because systematic errors from certain laboratories were investigated and corrected. The standard model error (precision) was 0.37 ppm/K, with R² = 0.985. The 95% confidence interval for individual predictions largely depends on the glass composition of interest and the composition uncertainty. The model is valid for commercial silicate glasses containing Na2O, CaO, Al2O3, K2O, MgO, B2O3, Li2O, BaO, ZrO2, TiO2, ZnO, PbO, SrO, Fe2O3, CeO2, fining agents, and coloring and de-coloring components. In addition, a special model for ultra-low expansion glasses in the system SiO2-TiO2 is presented. The calculations allow optimizing the time-temperature cooling schedule of glassware, the development of glass sealing materials, and the design of specialty glass products that are exposed to varying temperatures.

  19. Water retention curves and thermal insulating properties of Thermosand

    NASA Astrophysics Data System (ADS)

    Leibniz, Otto; Winkler, Gerfried; Birk, Steffen

    2010-05-01

    The heat loss and the efficiency of isolating material surrounding heat supply pipes are essential issues for the energy budget of heat supply pipe lines. Until now heat loss from the pipe is minimized by enlarging the polyurethane (PU) - insulation thickness around the pipe. As a new approach to minimize the heat loss a thermally insulating bedding material was developed and investigated. Conventional bedding sands cover all necessary soil mechanical properties, but have a high thermal conductivity from λ =1,5 to 1,7 W/(m K). A newly developed embedding material 'Thermosand' shows thermal properties from λ=0,18 W/(m K) (dry) up to 0,88 W/(m K) (wet). The raw material originates from the waste rock stockpiles of a coal mine near Fohnsdorf, Austria. With high temperatures up to nearly 1000 ° C and a special mineral mixture, a natural burned reddish material resembling clinker arises. The soilmechanical properties of Thermosand has been thoroughly investigated with laboratory testing and in situ investigations to determine compaction-, permeability- and shear-behaviour, stiffness and corresponding physical parameters. Test trenches along operational heat pipes with temperature-measurement along several cross-sections were constructed to compare conventional embedding materials with 'Thermosand'. To investigate the influence of varying moisture content on thermal conductivity a 1:1 large scale model test in the laboratory to simulate real insitu-conditions was established. Based on this model it is planned to develop numerical simulations concerning varying moisture contents and unsaturated soil mechanics with heat propagation, including the drying out of the soil during heat input. These simulations require the knowledge about the water retention properties of the material. Thus, water retention curves were measured using both steady-state tension and pressure techniques and the simplified evaporation method. The steady-state method employs a tension table (sand

  20. Low-temperature thermal properties of a hyperaged geological glass

    NASA Astrophysics Data System (ADS)

    Pérez-Castañeda, Tomás; Jiménez Riobóo, Rafael J.; Ramos, Miguel A.

    2013-07-01

    We have measured the specific heat of amber from the Dominican Republic, an ancient geological glass about 20 million years old, in the low-temperature range 0.6 K ≤ T ≤ 26 K, in order to assess the effects of its natural stabilization (hyperageing) process on the low-temperature glassy properties, i.e. boson peak and two-level systems. We have also conducted modulated differential scanning calorimetry experiments to characterize the thermodynamic state of our samples. We found that calorimetric curves exhibit a huge ageing signal ΔH ≈ 5 J g-1 in the first upscan at the glass transition Tg = 389 K, that completely disappears after heating up (rejuvenating) the sample to T = 395 K for 3 h. To independently evaluate the phonon contribution to the specific heat, Brillouin spectroscopy was performed in the temperature range 80 K ≤ T ≤ 300 K. An expected increase in the Debye level was observed after rejuvenating the Dominican amber. However, no significant change was observed in the low-temperature specific heat of glassy amber after erasing its thermal history: both its boson peak (i.e., the maximum in the Cp/T3 representation) and the density of tunnelling two-level systems (i.e., the Cp ˜ T contribution at the lowest temperatures) remained essentially the same. Also, a consistent analysis using the soft-potential model of our Cp data and earlier thermal-conductivity data found in the literature further supports our main conclusion, namely, that these glassy ‘anomalous’ properties at low temperatures remain essentially invariant after strong relaxational processes such as hyperageing.

  1. Time-dependent methods for calculating thermal rate coefficients using flux correlation functions

    NASA Astrophysics Data System (ADS)

    Thachuk, Mark; Schatz, George C.

    1992-11-01

    In this paper we study numerical methods for calculating thermal rate coefficients using flux correlation functions, with the goal of determining optimal methods for producing values with a specified accuracy. In all cases we employ grid based methods for solving the time-dependent Schrödinger equation in one mathematical dimension for a simple barrier potential function. The solutions are used to determine the propagator matrix elements needed to evaluate the flux correlation functions. Within this framework, we examine (1) several time-dependent methods for propagating the wave packets, (2) several procedures for evaluating the action of the Hamiltonian on the wave function, (3) the choice of complex time contours for evaluating the rate coefficient expression, (4) alternatives for estimating the initial short-time evolution of the wave packet (which starts as a δ function), (5) quadrature methods for evaluating the spatial and time integrals appearing in the flux correlation function, and (6) special numerical strategies which can dramatically improve the accuracy of the calculation, particularly at low temperatures. We find that several methods yield rate coefficients accurate to 1% or 0.1% using about the same computational effort. These include (a) split-operator time propagators combined with fast-Fourier-transform evaluations of the wave-function derivatives, and (b) the Chebyshev time propagator combined with either an eleventh-order finite-difference or fifth-order spline evaluation of the wave-function derivatives. These finite-difference and spline methods can also be used competitively with the split-operator approach provided that a Crank-Nicholson approximation is utilized in evaluating the action of the kinetic-energy propagator. It was also found that inaccuracies in estimating the initial short-time behavior of the wave function could limit the effectiveness of the more accurate methods. A multigrid approach based on the split

  2. Microfabricated thermal conductivity sensor: a high resolution tool for quantitative thermal property measurement of biomaterials and solutions.

    PubMed

    Liang, Xin M; Ding, Weiping; Chen, Hsiu-hung; Shu, Zhiquan; Zhao, Gang; Zhang, Hai-feng; Gao, Dayong

    2011-10-01

    Obtaining accurate thermal properties of biomaterials plays an important role in the field of cryobiology. Currently, thermal needle, which is constructed by enclosing a manually winded thin metal wire with an insulation coating in a metallic sheath, is the only available device that is capable of measuring thermal conductivity of biomaterials. Major drawbacks, such as macroscale sensor size, lack of versatile format to accommodate samples with various shapes and sizes, neglected effects of heat transfer inside the probe and thermal contact resistance between the sensing element and the probe body, difficult to mass produce, poor data repeatability and reliability and labor-intense sensor calibration, have significantly reduced their potential to be an essential measurement tool to provide key thermal property information of biological specimens. In this study, we describe the development of an approach to measure thermal conductivity of liquids and soft bio-tissues using a proof-of-concept MEMS based thermal probe. By employing a microfabricated closely-packed gold wire to function as the heater and the thermistor, the presented thermal sensor can be used to measure thermal conductivities of fluids and natural soft biomaterials (particularly, the sensor may be directly inserted into soft tissues in living animal/plant bodies or into tissues isolated from the animal/plant bodies), where other more standard approaches cannot be used. Thermal standard materials have been used to calibrate two randomly selected thermal probes at room temperature. Variation between the obtained system calibration constants is less than 10%. By incorporating the previously obtained system calibration constant, three randomly selected thermal probes have been successfully utilized to measure the thermal conductivities of various solutions and tissue samples under different temperatures. Overall, the measurements are in agreement with the recommended values (percentage error less than 5

  3. Equilibrium gas flow computations. I - Accurate and efficient calculation of equilibrium gas properties

    NASA Technical Reports Server (NTRS)

    Liu, Yen; Vinokur, Marcel

    1989-01-01

    This paper treats the accurate and efficient calculation of thermodynamic properties of arbitrary gas mixtures for equilibrium flow computations. New improvements in the Stupochenko-Jaffe model for the calculation of thermodynamic properties of diatomic molecules are presented. A unified formulation of equilibrium calculations for gas mixtures in terms of irreversible entropy is given. Using a highly accurate thermo-chemical data base, a new, efficient and vectorizable search algorithm is used to construct piecewise interpolation procedures with generate accurate thermodynamic variable and their derivatives required by modern computational algorithms. Results are presented for equilibrium air, and compared with those given by the Srinivasan program.

  4. Structure and properties of electronic and hole centers in CsBr from theoretical calculations

    SciTech Connect

    Halliday, Matthew T.; Hess, Wayne P.; Shluger, Alexander L.

    2015-06-24

    The electronic structure, geometry, diffusion barriers and optical properties of fundamental defects of CsBr are calculated using hybrid functional DFT and TD- DFT methods. The B3LYP functional with a modified exchange contribution has been used in an embedded cluster scheme to model the structure and spectroscopic properties of self-trapped triplet exciton, interstitial Br atoms and ions, self-trapped holes and Br vacancies. The calculated migration barriers and positions of maxima of optical absorption bands are in good agreement with experiment, justifying the obtained defect geometries. The o*-center triplet exciton luminescence energy is also accurately calculated.

  5. Calculated transport and magnetic properties of some perovskite metallic oxides AMO{sub 3}

    SciTech Connect

    Santi, G.; Jarlborg, T.

    1998-12-31

    The authors study some compounds of the perovskite (or pseudo-cubic perovskite) series AMO{sub 3}, where M is a transition metal and A is Ca, Sr, or Nd, by LSDA self-consistent electronic structure calculations with the LMTO method. Transport and magnetic properties, as well as Fermi surfaces are calculated. These materials exhibit sharp density of states features in the vicinity of the Fermi level that strongly affect their transport and magnetic properties and make them very sensitive to structural deformation and stoichiometry. Calculated total energies are very close for anti-ferromagnetic and ferromagnetic solutions. This explains qualitatively the magnetoresistive anomalies shown by this family of compounds.

  6. Magnetic, electrical, and thermodynamic properties of NpIr: Ambient and high-pressure measurements, and electronic structure calculations

    NASA Astrophysics Data System (ADS)

    Walker, H. C.; McEwen, K. A.; Griveau, J.-C.; Eloirdi, R.; Amador, P.; Maldonado, P.; Oppeneer, P. M.; Colineau, E.

    2015-05-01

    We present bulk property measurements of NpIr, a newly synthesized member of the Np-Ir binary phase diagram, which is isostructural to the noncentrosymmetric pressure-induced ferromagnetic superconductor UIr. Magnetic susceptibility, electronic transport properties at ambient and high pressure, and heat capacity measurements have been performed for temperatures T =0.55 -300 K in a range of magnetic fields up to 14 T and under pressure up to 17.3 GPa. These reveal that NpIr is a moderately heavy fermion Kondo system with strong antiferromagnetic interactions, but there is no evidence of any phase transition down to 0.55 K or at the highest pressure achieved. Experimental results are compared with ab initio calculations of the electronic band structure and lattice heat capacity. An extremely low lattice thermal conductivity is predicted for NpIr at temperatures above 300 K.

  7. Nanodiamond particles/PVDF nanocomposite flexible films: thermal, mechanical and physical properties

    NASA Astrophysics Data System (ADS)

    Jaleh, Babak; Sodagar, Shima; Momeni, Amir; Jabbari, Ameneh

    2016-08-01

    Recently, polymer nanocomposites reinforced with nanoparticles have attracted a lot of attention due to their unique physical and mechanical properties. In this work, poly (vinylidene fluoride)/nanodiamond particles nanocomposite films were prepared by solution casting method with various nanodiamond particles contents. The samples were investigated by Fourier transform infrared spectroscopy and x-ray diffraction technique. The results revealed an obvious α to β-phase transformation compared to pure PVDF. The most (or the maximum) phase transformation from α to β-phase (>90%) was found for nanocomposite film with 8% wt nanodiamond particles. Scanning electron micrographs showed considerable decrease in the size of spherulitic crystal structure of PVDF with adding nanoparticles. The photoluminescence property of nanocomposite films was investigated by photoluminescence spectroscopy and the optical band gap value was calculated from the UV-visible absorption spectra. The results showed that after the incorporation of nanoparticles into PVDF, the value of optical band gap decreased. Thermal stability of samples was studied by thermogravimetric analysis. Due to an increase in the electroactive phase (β) percentage by adding nanoparticles, the resistance of samples to thermal degradation improved. The mechanical properties of samples were investigated by tensile test and hardness measurements. The elastic modulus and hardness of samples were enhanced by adding nanodiamond particles and elongation to fracture decreased.

  8. Thermally induced changes in dynamic mechanical properties of native silks.

    PubMed

    Guan, Juan; Porter, David; Vollrath, Fritz

    2013-03-11

    Dynamic mechanical thermal analysis (DMTA) on individual native silk fibers demonstrates changes in the dynamic mechanical properties of storage modulus and loss tangent as a function of temperature and temperature history ranging from -100 to 250 °C. These property changes are linked quantitatively to two main types of change in the silk structure. First, the evaporation of water with increasing temperature up to 100 °C increases the storage modulus and removes two characteristic loss tangent peaks at -60 and +60 °C. Second, various discrete loss tangent peaks in the range 150-220 °C are associated with specific disordered silk structures that are removed or converted to a limiting high-temperature relaxed structure by the combination of increasing temperature and static load in the DMTA tests. The results identify important origins of silk filament quality based on the analysis of measurements that can be traced back to differences in production and processing history. PMID:23405856

  9. Thermal and magnetic properties of chitosan-iron oxide nanoparticles.

    PubMed

    Soares, Paula I P; Machado, Diana; Laia, César; Pereira, Laura C J; Coutinho, Joana T; Ferreira, Isabel M M; Novo, Carlos M M; Borges, João Paulo

    2016-09-20

    Chitosan is a biopolymer widely used for biomedical applications such as drug delivery systems, wound healing, and tissue engineering. Chitosan can be used as coating for other types of materials such as iron oxide nanoparticles, improving its biocompatibility while extending its range of applications. In this work iron oxide nanoparticles (Fe3O4 NPs) produced by chemical precipitation and thermal decomposition and coated with chitosan with different molecular weights were studied. Basic characterization on bare and chitosan-Fe3O4 NPs was performed demonstrating that chitosan does not affect the crystallinity, chemical composition, and superparamagnetic properties of the Fe3O4 NPs, and also the incorporation of Fe3O4 NPs into chitosan nanoparticles increases the later hydrodynamic diameter without compromising its physical and chemical properties. The nano-composite was tested for magnetic hyperthermia by applying an alternating current magnetic field to the samples demonstrating that the heating ability of the Fe3O4 NPs was not significantly affected by chitosan.

  10. Montmorillonite-levan nanocomposites with improved thermal and mechanical properties.

    PubMed

    Chen, Xiaoming; Gao, Hongsheng; Ploehn, Harry J

    2014-01-30

    This work reports on the structure and properties of novel nanocomposites composed of exfoliated montmorillonite clay blended with levan, a polysaccharide produced by Bacillus sp. Dry levan is very brittle, making it difficult to obtain stand-alone films. MMT-levan composites were prepared by solution blending in water, coating on plastic surfaces, partial drying at 50°C, and conditioning in air at 50-60% relative humidity. This process results in freestanding, transparent, and flexible films of pure levan and MMT-levan composites plasticized by 10-15 wt% water. XRD patterns from levan-MMT composites indicate an MMT interlayer spacing 0.62 nm greater than that of the starting MMT, suggesting re-stacking of MMT platelets coated by adsorbed, uncoiled levan molecules. FTIR results suggest that levan adheres to MMT via water-mediated hydrogen bonding between the levan's hydroxyl groups and MMT surface oxygens. MMT-levan composites have improved thermal stability and a well-defined glass transition temperature that increases with MMT loading. The tensile moduli of levan-MMT composites increase by as much as 480% relative to pure levan. The XRD and mechanical property results suggest that MMT reinforces levan through a filler network structure composed of MMT platelets bridged by adsorbed levan molecules, enhanced when the MMT loading becomes high enough (5-10wt% MMT) to induce an isotropic-nematic transition in MMT platelet orientation. PMID:24299812

  11. Magnetic colloid by PLA: Optical, magnetic and thermal transport properties

    NASA Astrophysics Data System (ADS)

    Pandey, B. K.; Shahi, A. K.; Gopal, Ram

    2015-08-01

    Ferrofluids of cobalt and cobalt oxide nanoparticles (NPs) have been successfully synthesized using liquid phase-pulse laser ablation (LP-PLA) in ethanol and double distilled water, respectively. The mechanism of laser ablation in liquid media and formation process for Co target in double distilled water (DDW) and ethanol are speculated based on the reactions between laser generated highly nascent cobalt species and vaporized solvent media in a confined high temperature and pressure at the plume-surrounding liquid interface region. Optical absorption, emission, vibrational and rotational properties have been investigated using UV-vis absorption, photoluminescence (PL) and Fourier transform-infra red (FT-IR) spectroscopy, respectively. In this study optical band gap of cobalt oxide ferrofluids has been engineered using different pulse energy of Nd:YAG laser in the range of (2.80-3.60 eV). Vibrating sample magnetometer (VSM) is employed to determine the magnetic properties of ferrofluids of cobalt and cobalt oxide NPs while their thermal conductivities are examined using rotating disc method. Ferrofluids have gained enormous curiosity due to many technological applications, i.e. drug delivery, coolant and heating purposes.

  12. CONDENSED MATTER: STRUCTURE, THERMAL AND MECHANICAL PROPERTIES: Pseudo-potential investigations of structural, elastic and thermal properties of tungsten disilicide

    NASA Astrophysics Data System (ADS)

    Xu, Guo-Liang; Chen, Jing-Dong; Xia, Yao-Zheng; Liu, Xue-Feng

    2009-08-01

    The plane-wave pseudopotential method using the generalized gradient approximation within the density functional theory is used to investigate the structure and bulk modulus of WSi2. The quasi-harmonic Debye model, using a set of total energy versus cell volume obtained with the plane-wave pseudopotential method, is applied to the study of the elastic properties and vibrational effects. We have analysed the bulk modulus of WSi2 up to 1600 K. The major trend shows that the WSi2 crystal becomes more compressible when the temperature rises and the increase of compressibility leads to the decrease of Debye temperature. The predicted temperature and pressure effects on the thermal expansion, heat capacity and Debye temperatures are determined from the non-equilibrium Gibbs functions and compared with the data available.

  13. Protocol for Measuring the Thermal Properties of a Supercooled Synthetic Sand-water-gas-methane Hydrate Sample.

    PubMed

    Muraoka, Michihiro; Susuki, Naoko; Yamaguchi, Hiroko; Tsuji, Tomoya; Yamamoto, Yoshitaka

    2016-03-21

    Methane hydrates (MHs) are present in large amounts in the ocean floor and permafrost regions. Methane and hydrogen hydrates are being studied as future energy resources and energy storage media. To develop a method for gas production from natural MH-bearing sediments and hydrate-based technologies, it is imperative to understand the thermal properties of gas hydrates. The thermal properties' measurements of samples comprising sand, water, methane, and MH are difficult because the melting heat of MH may affect the measurements. To solve this problem, we performed thermal properties' measurements at supercooled conditions during MH formation. The measurement protocol, calculation method of the saturation change, and tips for thermal constants' analysis of the sample using transient plane source techniques are described here. The effect of the formation heat of MH on measurement is very small because the gas hydrate formation rate is very slow. This measurement method can be applied to the thermal properties of the gas hydrate-water-guest gas system, which contains hydrogen, CO2, and ozone hydrates, because the characteristic low formation rate of gas hydrate is not unique to MH. The key point of this method is the low rate of phase transition of the target material. Hence, this method may be applied to other materials having low phase-transition rates.

  14. Protocol for Measuring the Thermal Properties of a Supercooled Synthetic Sand-water-gas-methane Hydrate Sample.

    PubMed

    Muraoka, Michihiro; Susuki, Naoko; Yamaguchi, Hiroko; Tsuji, Tomoya; Yamamoto, Yoshitaka

    2016-01-01

    Methane hydrates (MHs) are present in large amounts in the ocean floor and permafrost regions. Methane and hydrogen hydrates are being studied as future energy resources and energy storage media. To develop a method for gas production from natural MH-bearing sediments and hydrate-based technologies, it is imperative to understand the thermal properties of gas hydrates. The thermal properties' measurements of samples comprising sand, water, methane, and MH are difficult because the melting heat of MH may affect the measurements. To solve this problem, we performed thermal properties' measurements at supercooled conditions during MH formation. The measurement protocol, calculation method of the saturation change, and tips for thermal constants' analysis of the sample using transient plane source techniques are described here. The effect of the formation heat of MH on measurement is very small because the gas hydrate formation rate is very slow. This measurement method can be applied to the thermal properties of the gas hydrate-water-guest gas system, which contains hydrogen, CO2, and ozone hydrates, because the characteristic low formation rate of gas hydrate is not unique to MH. The key point of this method is the low rate of phase transition of the target material. Hence, this method may be applied to other materials having low phase-transition rates. PMID:27023374

  15. The EXTASE thermal probe: Laboratory investigation and modelling of thermal properties

    NASA Astrophysics Data System (ADS)

    Kaufmann, E.; Knollenberg, J.; Kargl, G.; Koemle, N. I.

    2011-10-01

    In recent years space missions including landing devices are getting more important. These missions allow in-situ measurements and lead therefore to information on the structure and behavior of extraterrestrial surface and subsurface layers. Sensors used for this kind of missions have to be adapted to the non-terrestrial environment conditions. The better the properties of the single elements of each sensor are known, the more precise are the results from the data evaluation of in-situ measurements. We present the results of thermal conductivity measurements and simulations done for the fiber compound tube used as structural element for the heating segments of the MUPUS-PEN and EXTASE - a spin-off project of Rosetta/MUPUS.

  16. Study of Thermal properties of VO2 and multilayer VO2 thin films for application in Thermal Switches

    NASA Astrophysics Data System (ADS)

    Zhu, Gaohua

    Ultrafast nature of the phase transition near room temperature in VO2 makes it attractive material for applications in electronics and optical devices however utilization of corresponding drastic change in thermo-physical properties are rarely reported. In this study we investigate thermal and electronic properties of VO2 thin films on various substrates across the transition temperature to seek possibility of utilizing VO2 based thermal switches for applications in thermal devices. In addition, the interfacial heat transfer in VO2/metal multilayer thin film is mediated by phonons at low temperature, and when temperature is elevated beyond phase transition temperature, the interface thermal conductance is mediated mainly by both phons and electrons. VO2-multilayers approach is studied to utilize the switching interface thermal conductance in order to obtain higher thermal conductivity switch ratio than what can be achieved in intrinsic VO2. Thermal conductivities and interface thermal conductance of VO2 and VO2 multilayer thin films are measured using the time-domain thermoreflectance (TDTR) method. We will discuss interplay of phononic and electronic component to thermal conductivity in the light of Wiedemann-Franz law across the metal to insulator state of VO2 films.

  17. A frequency-domain thermoreflectance method for the characterization of thermal properties.

    PubMed

    Schmidt, Aaron J; Cheaito, Ramez; Chiesa, Matteo

    2009-09-01

    A frequency-domain thermoreflectance method for measuring the thermal properties of homogenous materials and submicron thin films is described. The method can simultaneously determine the thermal conductivity and heat capacity of a sample, provided the thermal diffusivity is greater, similar3x10(-6) m(2)/s, and can also simultaneously measure in-plane and cross-plane thermal conductivities, as well the thermal boundary conductance between material layers. Two implementations are discussed, one based on an ultrafast pulsed laser system and one based on continuous-wave lasers. The theory of the method and an analysis of its sensitivity to various thermal properties are given, along with results from measurements of several standard materials over a wide range of thermal diffusivities. We obtain specific heats and thermal conductivities in good agreement with literature values, and also obtain the in-plane and cross-plane thermal conductivities for crystalline quartz.

  18. Review of Helium and Xenon Pure Component and Mixture Transport Properties and Recommendation of Estimating Approach for Project Prometheus (Viscosity and Thermal Conductivity)

    SciTech Connect

    Haire, Melissa A.; Vargo, David D.

    2007-01-30

    The selected configuration for the Project Prometheus Space Nuclear Power Plant was a direct coupling of Brayton energy conversion loop(s) to a single reactor heat source through the gas coolant/working fluid. A mixture of helium (He) and xenon (Xe) gas was assumed as the coolant/working fluid. Helium has superior thermal conductivity while xenon is added to increase the gas atomic weight to benefit turbomachinery design. Both elements have the advantage of being non-reactive. HeXe transport properties (viscosity and thermal conductivity) were needed to calculate pressure drops and heat transfer rates. HeXe mixture data are limited, necessitating the use of semi-empirical correlations to calculate mixture properties. Several approaches are available. Pure component properties are generally required in the mixture calculations. While analytical methods are available to estimate pure component properties, adequate helium and xenon pure component data are available. This paper compares the sources of pure component data and the approaches to calculate mixture properties. Calculated mixture properties are compared to the limited mixture data and approaches are recommended to calculate both pure component and mixture properties. Given the limited quantity of HeXe mixture data (all at one atmosphere), additional testing may have been required for Project Prometheus to augment the existing data and confirm the selection of mixture property calculation methods.

  19. Thermal hydraulic calculations to support increase in operating power in McClellen Nuclear Radiation Center(MNRC) TRIGA reactor.

    SciTech Connect

    Jensen, R. T.

    1998-05-05

    The RELAP5/Mod3.1 computer program has been used to successfully perform thermal-hydraulic analyses to support the Safety Analysis for increasing the MNRC reactor from 1.0 MW to 2.0 MW. The calculation results show the reactor to have operating margin for both the fuel temperature and critical heat flux limits. The calculated maximum fuel temperature of 705 C is well below the 750 C operating limit. The critical heat flux ratio was calculated to be 2.51.

  20. First-principles calculation of the lattice thermal conductivity of the lower mantle

    NASA Astrophysics Data System (ADS)

    Stackhouse, S.; Stixrude, L. P.; Karki, B. B.; Liu, T.; Todd, B.

    2015-12-01

    The thermal conductivity of the lower mantle has important implications for the thermal structure of the Earth's interior. Estimates of the thermal conductivity of the most abundant phases, at core-mantle boundary conditions vary widely. We performed ab initio simulations to determine the lattice thermal conductivity of MgSiO3 perovskite, finding a value of about 7 ± 1 W m-1 K-1 at core-mantle boundary conditions, consistent with geophysical constraints for the thermal state at the base of the mantle. We find that lattice thermal conductivity depends strongly on pressure, explaining the dynamical stability of super-plumes, but weakly with temperature and composition. Our results show evidence of saturation, at lower mantle temperatures, as the phonon mean free path approaches the interatomic spacing. Combining our results with seismic tomography, we predict large lateral variations in the heat-flux from the core that could have important implications for core dynamics.

  1. Bulk, thermal, and mechanical properties of the Topopah Spring Member of the Paintbrush Tuff, Yucca Mountain, Nevada

    SciTech Connect

    Nimick, F.B.; Schwartz, B.M.

    1987-09-01

    Experimental data on matrix porosity, grain density, thermal expansion, compressive strength, Young`s modulus, Poisson`s ratio, and axial strain at failure for samples from the Topopah Spring Member of the Paintbrush Tuff are compiled. Heat capacity and emissivity also are discussed. Data have been analyzed for spatial variability; slight variability is observed for matrix porosity, grain density, and thermal expansion coefficient. Estimates of in situ values for some properties, such as bulk density and heat capacity, are presented. Vertical in situ stress as a function of horizontal and vertical location has been calculated. 96 refs., 37 figs., 27 tabs.

  2. Determination of the thermal properties of leaves by non-invasive contact‑free laser probing.

    PubMed

    Buyel, J F; Gruchow, H M; Tödter, N; Wehner, M

    2016-01-10

    The thermal properties of materials provide valuable data for quality monitoring and the rational design of process steps where heating is required. Here we report a rapid, simple and reliable technique that determines the most important thermal properties of leaves, i.e. the specific heat capacity (cp) and thermal conductivity (λ). Such data are useful when leaves are heated during processing, e.g. for the precipitation of host cell proteins during the extraction of high-value products such as recombinant proteins produced by molecular farming. The cp of tobacco (Nicotiana tabacum) and Nicotiana benthamiana leaves was determined by infrared measurement of the temperature increase caused by a near-infrared laser pulse of defined length and intensity. We used the sample temperature profiles to calculate λ based on exponential fits of the temperature decline, taking convective heat transfer and thermal radiation into account. We found that the average cp was 3661 ± 323 J kg(-1) K(-1) (n=19) for tobacco and 2253 ± 285 J kg(-1) K(-1) (n=25) for N. benthamiana, whereas the average λ was 0.49 ± 0.13 (n=19) for tobacco and 0.41 ± 0.20 (n=25) Jm(-1) s(-1)K(-1) for N. benthamiana. These values are similar to those established for other plant species by photothermal imaging and other methods. The cp and λ values of leaves can be determined easily using our non-invasive method, which is therefore suitable for the in-line or at-line monitoring of plants, e.g. during the highly regulated production of biopharmaceutical proteins.

  3. Thermal properties of magnons and the spin Seebeck effect in yttrium iron garnet/normal metal hybrid structures

    NASA Astrophysics Data System (ADS)

    Rezende, S. M.; Rodríguez-Suárez, R. L.; Lopez Ortiz, J. C.; Azevedo, A.

    2014-04-01

    In the study of the spin Seebeck effect (SSE) in structures with a ferromagnetic insulator (FMI) in contact with a normal metal it is important to know the distributions of the temperatures of the magnon, phonon, and electron systems. Studies of the SSE in yttrium iron garnet (YIG) have relied on the thermal properties of magnons in YIG calculated with expressions valid for low temperatures. Here we present a calculation of the magnon specific heat and thermal conductivity in YIG and show that the values at room temperature are very discrepant from numbers used in the literature. With our values we calculate the temperature profiles of the magnon and phonon systems in a FMI subject to a temperature gradient in the configurations used to study the transverse and longitudinal SSE. In both cases the results are quite different from those obtained in previous studies.

  4. Physicochemical, thermal, and pasting properties of starches separated from different potato cultivars grown at different locations.

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The starch separated from 21 different Indian potato cultivars from four locations was evaluated for physicochemical, thermal, and pasting properties. The relationships between the different properties of starches were determined using Pearson’s correlation analysis. Amylose content was positively...

  5. Multiscale Modeling of Carbon/Phenolic Composite Thermal Protection Materials: Atomistic to Effective Properties

    NASA Technical Reports Server (NTRS)

    Arnold, Steven M.; Murthy, Pappu L.; Bednarcyk, Brett A.; Lawson, John W.; Monk, Joshua D.; Bauschlicher, Charles W., Jr.

    2016-01-01

    Next generation ablative thermal protection systems are expected to consist of 3D woven composite architectures. It is well known that composites can be tailored to achieve desired mechanical and thermal properties in various directions and thus can be made fit-for-purpose if the proper combination of constituent materials and microstructures can be realized. In the present work, the first, multiscale, atomistically-informed, computational analysis of mechanical and thermal properties of a present day - Carbon/Phenolic composite Thermal Protection System (TPS) material is conducted. Model results are compared to measured in-plane and out-of-plane mechanical and thermal properties to validate the computational approach. Results indicate that given sufficient microstructural fidelity, along with lowerscale, constituent properties derived from molecular dynamics simulations, accurate composite level (effective) thermo-elastic properties can be obtained. This suggests that next generation TPS properties can be accurately estimated via atomistically informed multiscale analysis.

  6. Elastic, superconducting, and thermodynamic properties of the cubic metallic phase of AlH3 via first-principles calculations

    NASA Astrophysics Data System (ADS)

    Wei, Yong-Kai; Ge, Ni-Na; Ji, Guang-Fu; Chen, Xiang-Rong; Cai, Ling-Cang; Zhou, Su-Qin; Wei, Dong-Qing

    2013-09-01

    The lattice dynamic, elastic, superconducting, and thermodynamic properties of the high-pressure cubic metallic phase AlH3 are studied within density function theory. The calculated elastic modulus and phonon dispersion curves at various pressures indicate that the cubic phase is both mechanically and dynamically stable above 73 GPa. The superconducting transition temperature was calculated using Allen-Dynes modification of the McMillan formula based on the Bardeen-Cooper-Schrieffer theory. It is found that Tc approaches a linear decrease in the low pressure range at the rate dTC/dP ≈-0.22 K/GPa but gradually decreases exponentially at higher pressure, and then it becomes 0 K upon further compression. The calculations indicate that Tc is about 2.042 K at 110 GPa, in agreement with experimental results. The soft phonon modes, especially the lowest acoustic mode, contribute almost 79% to the total electron-phonon coupling parameter sλ for cubic AlH3 at 73 GPa. However, they disappear gradually with increasing pressure, showing a responsibility for the variation of Tc. The thermodynamic properties of cubic AlH3, such as the dependence of thermal expansion coefficient αV on pressure and temperature, the specific heat capacity CP, as well as the electronic specific heat coefficient Cel, were also investigated by the quasi-harmonic approximation theory.

  7. Analysis of the valence electronic structures and calculation of the physical properties of Fe, Co, and Ni

    NASA Astrophysics Data System (ADS)

    Wu, Wenxia; Xue, Zhiyong; Hong, Xing; Li, Xiumei; Guo, Yongquan

    2009-06-01

    The valence electronic structures of Fe, Co and Ni have been investigated with Empirical Electron Theory of Solids and Molecules. The magnetic moments, Curie temperature, cohesive energy and melting point have been calculated according to the valence electronic structure. These calculations fit the experimental data very well. Based on the calculations, the magnetic moments are proportional to the number of 3d magnetic electrons. Curie temperatures are related to the magnetic electrons and the bond lengths between magnetic atoms. Cohesive energies increase with the increase of the number of covalent electrons, and the decrease of the number of magnetic and dumb pair electrons. The melting point is mainly related to the number of covalent electron pairs distributed in the strongest bond. The contribution from the lattice electrons is very small, the dumb pair electrons weaken the melting point; however, the contribution to melting point of the magnetic electrons can be neglected. It reveals that the magnetic and thermal properties are closely related to the valence electronic structures, and the changes or transitions between the electrons obviously affect the physical properties.

  8. Recommendations on adopting the values and correlations for calculating the thermophysical and kinetic properties of liquid lead

    NASA Astrophysics Data System (ADS)

    Savchenko, I. V.; Lezhnin, S. I.; Mosunova, N. A.

    2015-06-01

    Recent years have seen an essentially increased interest in studying the properties of liquid lead, which is primarily connected with the possibility of using it as coolant in nuclear power installations, first of all, in reactors based on fission of heavy nuclei by fast neutrons. The article presents an analysis of published data on the thermophysical and kinetic properties of lead in liquid state, the results of which served as a basis for selecting and recommending correlations to be used in carrying out scientific and engineering calculations. A general assessment of the state of experimental investigations into the thermophysical properties of liquid lead is presented. The presented value of lead solidification temperature is the maximally reliable one. The data on the boiling temperature, melting and vaporization enthalpies, and saturated vapor pressure have been determined with satisfactory accuracy. The published data on the liquid lead heat capacity differ considerably from each other; therefore, the recommended values should be experimentally checked and determined more exactly. The available experimental data on surface tension density, volumetric expansion coefficient, sound velocity, viscosity, and thermal conductivity do not cover the entire range of liquid phase existence temperatures. The temperature region above 1200 K and the crystal-liquid phase transition region are the least studied ones. Additional investigations of these properties in the above-mentioned temperature intervals are necessary. The question about the influence of impurities on the thermophysical properties of lead still remains to be answered and requires experimental investigations.

  9. Density functional theory study of structural, electronic, and thermal properties of Pt, Pd, Rh, Ir, Os and PtPd X (X = Ir, Os, and Rh) alloys

    NASA Astrophysics Data System (ADS)

    Shabbir, Ahmed; Muhammad, Zafar; M, Shakil; M, A. Choudhary

    2016-03-01

    The structural, electronic, mechanical, and thermal properties of Pt, Pd, Rh, Ir, Os metals and their alloys PtPdX (X = Ir, Os and Rh) are studied systematically using ab initio density functional theory. The groundstate properties such as lattice constant and bulk modulus are calculated to find the equilibrium atomic position for stable alloys. The electronic band structure and density of states are calculated to study the electronic behavior of metals on making their alloys. The electronic properties substantiate the metallic behavior for all studied materials. The firstprinciples density functional perturbation theory as implemented in quasi-harmonic approximation is used for the calculations of thermal properties. We have calculated the thermal properties such as the Debye temperature, vibrational energy, entropy and constant-volume specific heat. The calculated properties are compared with the previously reported experimental and theoretical data for metals and are found to be in good agreement. Calculated results for alloys could not be compared because there is no data available in the literature with such alloy composition.

  10. First-principles calculations for thermodynamic properties of type-I silicon clathrate intercalated by sodium atoms

    NASA Astrophysics Data System (ADS)

    Zhang, Wei; Chen, Qing Yun; Li, Bin; Zeng, Zhao Yi; Cai, Ling Cang

    2015-09-01

    The ground state properties of the silicon clathrate Si46 intercalated by alkali metal sodium atoms (Na8Si46) are investigated by first-principle methods. Birch-Murnaghan equation of state is fitted to two sets of the E-V data calculated by density functional theory based on the plane-wave basis set within both the local density approximation (LDA) and the generalized gradient approximation (GGA). Through quasi-harmonic Debye model, some thermodynamic properties comprise the heat capacity, the thermal expansion coefficient, Debye temperature and the Grüneisen parameter for this clathrate compounds Na8Si46 are obtained, which agree well with experimental results. Comparing the calculated heat specific in two ways with experimental results, we find that it is more accurate to describe the “rattle” modes of gust Na atoms in the cages as Einstein oscillators. Moreover, the effects of high pressure on these thermodynamic properties are also investigated which will be very helpful for a synthesis of these clathrate compounds in experiments under high pressure and high temperature condition.

  11. Basic Properties of Magnetic Shape-Memory Materials from First-Principles Calculations

    NASA Astrophysics Data System (ADS)

    Entel, Peter; Dannenberg, Antje; Siewert, Mario; Herper, Heike C.; Gruner, Markus E.; Comtesse, Denis; Elmers, Hans-Joachim; Kallmayer, Michael

    2012-08-01

    The mutual influence of phase transformations, magnetism, and electronic properties of magnetic-shape memory Heusler materials is a basic issue of electronic structure calculations based on density functional theory. In this article, we show that these calculations can be pursued to finite temperatures, which allows to derive on a first-principles basis the temperature versus composition phase diagram of the pseudo-binary Ni-Mn-(Ga, In, Sn, Sb) system. The free energy calculations show that the phonon contribution stabilizes the body-centered-cubic (bcc)-like austenite structure at elevated temperatures, whereas magnetism favors the low-temperature martensite phase with body-centered-tetragonal (bct) or rather face-centered-tetragonal (fct) structure. The calculations also allow to make predictions of magnetostructural and magnetic field induced properties of other (new) magnetic Heusler alloys not based on NiMn such as Co-Ni-(Ga-Zn) and Fe-Co-Ni-(Ga-Zn) intermetallic compounds.

  12. Natural Variability during Snowfall: Observations of Snowflake Microstructure and Calculations of Corresponding Snowfall Scattering Properties

    NASA Astrophysics Data System (ADS)

    Gergely, M.; Garrett, T. J.

    2015-12-01

    Significant progress has been achieved in approximating snowflakes and ice-cloud particles by increasingly more realistic and detailed shape models and in calculating associated scattering properties crucial to snowfall remote sensing. The applied approximations of the snowflake microstructure applied for the scattering calculations, however, are still based on few available field measurement data, often integrated over many individual snow storms, and only include several microstructural properties that cannot fully capture the natural variability during snowfall, e.g. different degrees of riming or aggregate snowflakes formed from more than one distinct ice crystal habit. In this study, (i) the natural variability of key microstructural properties during snowfall is quantified for individual snow storms based on high-resolution multi-view snowflake imaging data collected with the Multi-Angle Snowflake Camera (MASC) at Alta ski area (Alta, UT), and (ii) the corresponding variability in snowflake scattering properties is calculated. In addition to snowflake size, orientation and aspect ratio, 'particle complexity' (specifying snowflake perimeter and brightness variations in the MASC snowflake images) is included in the presented approach, yielding a quantitative and objective measure of characteristic snowflake microstructure, including crystal habit and degree of riming, important for realistically modelling snowfall scattering properties. The aim is to present an analysis of the impact of the observed natural microstructural variability on the derived snowflake scattering properties and ultimately on the snowfall radar reflectivity integrated over the obtained variability of snowflake microstructure and scattering properties.

  13. Anionic ordering and thermal properties of FeF3·3H2O

    DOE PAGESBeta

    Burbano, Mario; Duttine, Mathieu; Borkiewicz, Olaf; Wattiaux, Alain; Demourgues, Alain; Salanne, Mathieu; Groult, Henri; Dambournet, Damien

    2015-09-17

    In this study, iron fluoride tri-hydrate can be used to prepare iron hydroxyfluoride with the Hexagonal-Tungsten-Bronze (HTB) type structure, a potential cathode material for batteries. To understand this phase transformation, a structural description of β-FeF3·3H2O is first performed by means of DFT calculations and Mössbauer spectroscopy. The structure of this compound consists of infinite chains of [FeF6]n and [FeF2(H2O)4]n. The decomposition of FeF3·3H2O induces a collapse and condensation of these chains, which lead to the stabilization, under specific conditions, of a hydroxyfluoride network FeF3-x(OH)x with the HTB structure. The release of H2O and HF was monitored by thermal analysis andmore » physical characterizations during the decomposition of FeF3·3H2O. An average distribution of FeF4(OH)2 distorted octahedra in HTB-FeF3-x(OH)x was obtained subsequent to the thermal hydrolysis/olation of equatorial anionic positions involving F- and H2O. This study provides a clear understanding of the structure and thermal properties of FeF3·3H2O, a material that can potentially bridge the recycling of pickling sludge from the steel industry by preparing battery electrodes.« less

  14. PROPERTIES OF CP: COEFFICIENT OF THERMAL EXPANSION, DECOMPOSITION KINETICS, AND REACTION TO SPARK, FRICTION AND IMPACT

    SciTech Connect

    Weese, R K; Burnham, A K

    2005-09-28

    The properties of pentaamine (5-cyano-2H-tetrazolato-N2) cobalt (III) perchlorate (CP), which was first synthesized in 1968, continues to be of interest for predicting behavior in handling, shipping, aging, and thermal cook-off situations. We report coefficient of thermal expansion (CTE) values over four specific temperature ranges, decomposition kinetics using linear and isothermal heating, and the reaction to three different types of stimuli: impact, spark, and friction. The CTE was measured using a Thermal Mechanical Analyzer (TMA) for samples that were uniaxially compressed at 10,000 psi and analyzed over a dynamic temperature range of -20 C to 70 C. Differential scanning calorimetry, DSC, was used to monitor CP decomposition at linear heating rates of 1-7 C min{sup -1} in perforated pans and of 0.1-1.0 C min{sup -1} in sealed pans. The kinetic triplet was calculated using the LLNL code Kinetics05, and predictions for 210 and 240 C are compared to isothermal thermogravimetric analysis (TGA) experiments. Values are also reported for spark, friction, and impact sensitivity.

  15. Anionic ordering and thermal properties of FeF3·3H2O.

    PubMed

    Burbano, Mario; Duttine, Mathieu; Borkiewicz, Olaf; Wattiaux, Alain; Demourgues, Alain; Salanne, Mathieu; Groult, Henri; Dambournet, Damien

    2015-10-01

    Iron fluoride trihydrate can be used to prepare iron hydroxyfluoride with the hexagonal-tungsten-bronze (HTB) type structure, a potential cathode material for batteries. To understand this phase transformation, a structural description of β-FeF3·3H2O is first performed by means of DFT calculations and Mössbauer spectroscopy. The structure of this compound consists of infinite chains of [FeF6]n and [FeF2(H2O)4]n. The decomposition of FeF3·3H2O induces a collapse and condensation of these chains, which lead to the stabilization, under specific conditions, of a hydroxyfluoride network FeF3-x(OH)x with the HTB structure. The release of H2O and HF was monitored by thermal analysis and physical characterizations during the decomposition of FeF3·3H2O. An average distribution of FeF4(OH)2 distorted octahedra in HTB-FeF3-x(OH)x was obtained subsequent to the thermal hydrolysis/olation of equatorial anionic positions involving F(-) and H2O. This study provides a clear understanding of the structure and thermal properties of FeF3·3H2O, a material that can potentially bridge the recycling of pickling sludge from the steel industry by preparing battery electrodes. PMID:26378743

  16. Properties of thermal air plasma with admixing of copper and carbon

    NASA Astrophysics Data System (ADS)

    Fesenko, S.; Veklich, A.; Boretskij, V.; Cressault, Y.; Gleizes, A.; Teulet, Ph

    2014-11-01

    This paper deals with investigations of air plasma with admixing of copper and carbon. Model plasma source unit with real breaking arc was used for the simulation of real discharges, which can be occurred during sliding of Cu-C composite electrodes on copper wire at electromotive vehicles. The complex technique of plasma property studies is developed. From one hand, the radial profiles of temperature and electron density in plasma of electric arc discharge in air between Cu-C composite and copper electrodes in air flow were measured by optical spectroscopy techniques. From another hand, the radial profiles of electric conductivity of plasma mixture were calculated by solution of energy balance equation. It was assumed that the thermal conductivity of air plasma is not depending on copper or carbon vapor admixtures. The electron density is obtained from electric conductivity profiles by calculation in assumption of local thermodynamic equilibrium in plasma. Computed in such way radial profiles of electron density in plasma of electric arc discharge in air between copper electrodes were compared with experimentally measured profiles. It is concluded that developed techniques of plasma diagnostics can be reasonably used in investigations of thermal plasma with copper and carbon vapors.

  17. Basic knowledge on radiative and transport properties to begin in thermal plasmas modelling

    SciTech Connect

    Cressault, Y.

    2015-05-15

    This paper has for objectives to present the radiative and the transport properties for people beginning in thermal plasmas. The first section will briefly recall the equations defined in numerical models applied to thermal plasmas; the second section will particularly deal with the estimation of radiative losses; the third part will quickly present the thermodynamics properties; and the last part will concern the transport coefficients (thermal conductivity, viscosity and electrical conductivity of the gas or mixtures of gases). We shall conclude the paper with a discussion about the validity of these results the lack of data for some specific applications, and some perspectives concerning these properties for non-equilibrium thermal plasmas.

  18. La/Sm/Er Cation Doping Induced Thermal Properties of SrTiO3 Perovskite.

    PubMed

    Rittiruam, Meena; Seetawan, Tosawat; Yokhasing, Sirakan; Matarat, Korakot; Bach Thang, Phan; Kumar, Manish; Han, Jeon Geon

    2016-09-01

    The La/Sm/Er cations with different radii doping SrTiO3 (STO) as model Sr0.9R0.1TiO3 (R = La, Sm, Er) were designed to investigate structural characteristics and thermal properties by the molecular dynamics simulation with the Green-Kubo relation at 300-2000 K. The structural characteristics were composed of lattice constant, atoms excursion, and pair correlation function (PCF). The thermal properties consisted of heat capacity and thermal conductivity. The lattice constant of R-doped exhibited less than the STO at 300-1100 K and more than STO at 1500-2000 K, which was encouraged by atom excursion and PCF. The thermal properties was compared with literature data at 300-1100 K. In addition, the thermal properties at 1100-2000 K were predicted. It highlights that thermal conductivity tends to decrease at high temperature, due to perturbation of La, Sm, and Er, respectively.

  19. Electronic, Optical, and Thermal Properties of Reduced-Dimensional Semiconductors

    NASA Astrophysics Data System (ADS)

    Huang, Shouting

    Reduced-dimensional materials have attracted tremendous attention because of their new physics and exotic properties, which are of great interests for fundamental science. More importantly, the manipulation and engineering of matter on an atomic scale yield promising applications for many fields including nanoelectronics, nanobiotechnology, environments, and renewable energy. Because of the unusual quantum confinement and enhanced surface effect of reduced-dimensional materials, traditional empirical models suffer from necessary but unreliable parameters extracted from previously-studied bulk materials. In this sense, quantitative, parameter-free approaches are highly useful for understanding properties of reduced-dimensional materials and, furthermore, predicting their novel applications. The first-principles density functional theory (DFT) is proven to be a reliable and convenient tool. In particular, recent progress in many-body perturbation theory (MBPT) makes it possible to calculate excited-state properties, e.g., quasiparticle (QP) band gap and optical excitations, by the first-principles approach based on DFT. Therefore, during my PhD study, I employed first-principles calculations based on DFT and MBPT to systematically study fundamental properties of typical reduced-dimensional semiconductors, i.e., the electronic structure, phonons, and optical excitations of core-shell nanowires (NWs) and graphene-like two-dimensional (2D) structures of current interests. First, I present first-principles studies on how to engineer band alignments of nano-sized radial heterojunctions, Si/Ge core-shell NWs. Our calculation reveals that band offsets in these one-dimensional (1D) nanostructures can be tailored by applying axial strain or varying core-shell sizes. In particular, the valence band offset can be efficiently tuned across a wide range and even be diminished via applied strain. Two mechanisms contribute to this tuning of band offsets. Furthermore, varying the

  20. Thermal Properties of Trogamid by Conventional and Fast Scanning Calorimetry

    NASA Astrophysics Data System (ADS)

    Cebe, Peggy; Merfeld, John; Mao, Bin; Wurm, Andreas; Zhuravlev, Evgeny; Schick, Christoph

    We use conventional slow scan rate differential scanning calorimetry, and fast scanning chip-based calorimetry (FSC), to investigate the crystallization and melting behavior of Trogamid, a chemical relative of nylon. Fundamental thermal properties of Trogamid were studied, including the melt crystallization kinetics, heat of fusion, and the solid and liquid state heat capacities. Using slow scan DSC (at 5 K/min), Trogamid displays a glass transition relaxation process at ~133 C, melting endotherm peak at 250 C, and is stable upon repeated heating to 310 C. When using slow scan DSC, the isothermal melt crystallization temperatures were restricted to 225 C or above. Trogamid crystallizes rapidly from the melt and conventional calorimetry is unable to cool sufficiently fast to prevent nucleation and crystal growth prior to stabilization at lower crystallization temperatures. Using FSC we were able to cool nano-gram sizes samples at 2000 K/s to investigate a much lower range of melt crystallization temperatures, from 205-225 C. The experimental protocol for performing FSC on semicrystalline polymers to obtain liquid state heat capacity data will be presented. National Science Foundation, Polymers Program DMR-1206010; DAAD; Tufts Faculty Supported Leave.

  1. A Study of the Magnetic and Thermal Properties of Ln

    SciTech Connect

    Harada, Daijitsu; Hinatsu, Yukio

    2001-05-01

    Crystal structures, and magnetic, electric, and thermal properties of fluorite related compounds Ln{sub 3}RuO{sub 7} (Ln=Sm, Eu) have been investigated. For Eu{sub 3}RuO{sub 7}, a magnetic transition due to Ru{sup 5+} ions is found at T{sub N}=22.5 K on the susceptibility-temperature curve. Specific heat measurements also exhibit a {lambda}-type anomaly at the same temperature. The Moessbauer spectrum measured at 10 K shows broadening of the line corresponding to magnetic splitting. For Sm{sub 3}RuO{sub 7}, two magnetic anomalies have been observed at 10.5 and 22.5 K from its magnetic susceptibility measurements. Below 22.5 K Ru{sup 5+} ions are antiferromagnetically coupled, and when the temperature is decreased through 10.5 K the ordering of Sm{sup 3+} ions occurs rapidly. Specific heat measurements show first-order transition peaks at T=280 and 190 K for Eu{sub 3}RuO{sub 7} and Sm{sub 3}RuO{sub 7}, respectively. T he results of magnetic susceptibility and electric resistivity measurements indicate that these transitions are structural phase transitions.

  2. Optical properties of rubrene thin film prepared by thermal evaporation

    NASA Astrophysics Data System (ADS)

    Chen, Liang; Deng, Jin-Xiang; Kong, Le; Cui, Min; Chen, Ren-Gang; Zhang, Zi-Jia

    2015-04-01

    Rubrene thin films are deposited on quartz substrates and silver nanoparticles (Ag NPs) films by the thermal evaporation technique. The optical properties of rubrene thin film are investigated in a spectral range of 190 nm-1600 nm. The analysis of the absorption coefficient (α) reveals direct allowed transition with a corresponding energy of 2.24 eV. The photoluminescence (PL) peak of the rubrene thin film is observed to be at 563 nm (2.21 eV). With the use of Ag NPs which are fabricated by radio-frequency (RF) magnetron sputtering on the quartz, the PL intensity is 8.5 times that of as-deposited rubrene thin film. It is attributed to the fact that the surface plasmon enhances the photoluminescence. Project supported by the Funding for the Development Project of Beijing Municipal Education Commission of Science and Technology, China (Grant No. KZ201410005008), the Natural Science Foundation of Beijing City, China (Grant No. 4102014), and the Graduate Science Fund of the Beijing University of Technology, China (Grant No. ykj-2013-9835).

  3. Comparison on thermal transport properties of graphene and phosphorene nanoribbons

    PubMed Central

    Peng, Xiao-Fang; Chen, Ke-Qiu

    2015-01-01

    We investigate ballistic thermal transport at low temperatures in graphene and phosphorene nanoribbons (PNRS) modulated with a double-cavity quantum structure. A comparative analysis for thermal transport in these two kinds of nanomaterials is made. The results show that the thermal conductance in PNRS is greater than that in graphene nanoribbons (GNRS). The ratio kG/kP (kG is the thermal conductivity in GNRS and kP is the thermal conductivity in PNRS) decreases with lower temperature or for narrower nanoribbons, and increases with higher temperature or for wider nanoribbons. The greater thermal conductance and thermal conductivity in PNRS originate from the lower cutoff frequencies of the acoustic modes. PMID:26577958

  4. Simultaneous Measurement of Thermal Diffusivity and Thermal Conductivity by Means of Inverse Solution for One-Dimensional Heat Conduction (Anisotropic Thermal Properties of CFRP for FCEV)

    NASA Astrophysics Data System (ADS)

    Kosaka, Masataka; Monde, Masanori

    2015-11-01

    For safe and fast fueling of hydrogen in a fuel cell electric vehicle at hydrogen fueling stations, an understanding of the heat transferred from the gas into the tank wall (carbon fiber reinforced plastic (CFRP) material) during hydrogen fueling is necessary. Its thermal properties are needed in estimating heat loss accurately during hydrogen fueling. The CFRP has anisotropic thermal properties, because it consists of an adhesive agent and layers of the CFRP which is wound with a carbon fiber. In this paper, the thermal diffusivity and thermal conductivity of the tank wall material were measured by an inverse solution for one-dimensional unsteady heat conduction. As a result, the thermal diffusivity and thermal conductivity were 2.09 × 10^{-6}{ m}2{\\cdot }{s}^{-1} and 3.06{ W}{\\cdot }{m}{\\cdot }^{-1}{K}^{-1} for the axial direction, while they were 6.03 × 10^{-7} {m}2{\\cdot }{s}^{-1} and 0.93 {W}{\\cdot }{m}^{-1}{\\cdot }{K}^{-1} for the radial direction. The thermal conductivity for the axial direction was about three times higher than that for the radial direction. The thermal diffusivity shows the same trend in both directions because the thermal capacity, ρ c, is independent of direction, where ρ is the density and c is the heat capacity.

  5. Thermal capacitator design rationale. Part 1: Thermal and mechanical property data for selected materials potentially useful in thermal capacitor design and construction

    NASA Technical Reports Server (NTRS)

    Bailey, J. A.; Liao, C. K.

    1975-01-01

    The thermal properties of paraffin hydrocarbons and hydrocarbon mixtures which may be used as the phase change material (PCM) in thermal capacitors are discussed. The paraffin hydrocarbons selected for consideration are those in the range from C11H24 (n-Undecane) to C20H42 (n-Eicosane). A limited amount of data is included concerning other properties of paraffin hydrocarbons and the thermal and mechanical properties of several aluminum alloys which may find application as constructional materials. Data concerning the melting temperature, transition temperature, latent heat of fusion, heat of transition, specific heat, and thermal conductivity of pure and commercial grades of paraffin hydrocarbons are given. An index of companies capable of producing paraffin hydrocarbons and information concerning the availability of various grades (purity levels) is provided.

  6. Calculation of Physicochemical Properties for Short- and Medium-Chain Chlorinated Paraffins

    NASA Astrophysics Data System (ADS)

    Glüge, Juliane; Bogdal, Christian; Scheringer, Martin; Buser, Andreas M.; Hungerbühler, Konrad

    2013-06-01

    Short- and medium-chain chlorinated paraffins are potential PBT chemicals (persistent, bioaccumulative, toxic) and short-chain chlorinated paraffins are under review for inclusion in the UNEP Stockholm Convention on Persistent Organic Pollutants. Despite their high production volume of more than one million metric tonnes per year, only few data on their physicochemical properties are available. We calculated subcooled-liquid vapor pressure, subcooled-liquid solubility in water and octanol, Henry's law constant for water and octanol, as well as the octanol-water partition coefficient with the property calculation methods COSMOtherm, SPARC, and EPI Suite™, and compared the results to experimental data from the literature. For all properties, good or very good agreement between calculated and measured data was obtained for COSMOtherm; results from SPARC were in good agreement with the measured data except for subcooled-liquid water solubility, whereas EPI Suite™ showed the largest discrepancies for all properties. After critical evaluation of the three property calculation methods, a final set of recommended property data for short- and medium-chain chlorinated paraffins was derived. The calculated property data show interesting relationships with chlorine content and carbon chain length. Increasing chlorine content does not cause pronounced changes in water solubility and octanol-water partition coefficient (KOW) as long as it is below 55%. Increasing carbon chain length leads to strong increases in KOW and corresponding decreases in subcooled-liquid water solubility. The present data set can be used in further studies to assess the environmental fate and human exposure of this relevant compound class.

  7. CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES: Optical Properties of Hexagonal and Cubic ZnS Nanoribbons: Experiment and Theory

    NASA Astrophysics Data System (ADS)

    Zhang, Zhi-Hua; He, Ming; Duan, Xiao-Feng

    2009-06-01

    Optical properties of hexagonal and cubic ZnS nanoribbons are studied by using valence electron energy loss spectroscopy (VEELS) and ab initio band structure calculations. The peaks in VEELS are assigned to interband transitions by comparing the interband transition strengths with the calculated densities of states. The optical properties are deduced from the experimental VEELS, and the theoretical calculations give consistent results. This combination of experimental and theoretical approaches provides a comprehensive understanding of the optical properties of polytype ZnS.

  8. Transport properties of multicomponent thermal plasmas: Grad method versus Chapman-Enskog method

    SciTech Connect

    Porytsky, P.; Krivtsun, I.; Demchenko, V.; Reisgen, U.; Mokrov, O.; Zabirov, A.; Gorchakov, S.; Timofeev, A.; Uhrlandt, D.

    2013-02-15

    Transport properties (thermal conductivity, viscosity, and electrical conductivity) for multicomponent Ar-Fe thermal plasmas at atmospheric pressure have been determined by means of two different methods. The transport coefficients set based on Grad's method is compared with the data obtained when using the Chapman-Enskog's method. Results from both applied methods are in good agreement. It is shown that the Grad method is suitable for the determination of transport properties of the thermal plasmas.

  9. Development of facile property calculation model for adsorption chillers based on equilibrium adsorption cycle

    NASA Astrophysics Data System (ADS)

    Yano, Masato; Hirose, Kenji; Yoshikawa, Minoru; Thermal management technology Team

    Facile property calculation model for adsorption chillers was developed based on equilibrium adsorption cycles. Adsorption chillers are one of promising systems that can use heat energy efficiently because adsorption chillers can generate cooling energy using relatively low temperature heat energy. Properties of adsorption chillers are determined by heat source temperatures, adsorption/desorption properties of adsorbent, and kinetics such as heat transfer rate and adsorption/desorption rate etc. In our model, dependence of adsorption chiller properties on heat source temperatures was represented using approximated equilibrium adsorption cycles instead of solving conventional time-dependent differential equations for temperature changes. In addition to equilibrium cycle calculations, we calculated time constants for temperature changes as functions of heat source temperatures, which represent differences between equilibrium cycles and real cycles that stemmed from kinetic adsorption processes. We found that the present approximated equilibrium model could calculate properties of adsorption chillers (driving energies, cooling energies, and COP etc.) under various driving conditions quickly and accurately within average errors of 6% compared to experimental data.

  10. Theoretical Calculations of Refractive Properties for Hg3Te2Cl2 Crystals.

    PubMed

    Bokotey, O V

    2016-12-01

    This paper reviews the optical properties, such as refractive index, optical dielectric constant, and reflection coefficient of the Hg3Te2Cl2 crystals. The applications of the Hg3X2Y2 crystals as electronic, optical, and optoelectronic devices are very much determined by the nature and magnitude of these fundamental material properties. The origin of chemical bonding in the crystals is very important for definition of the physical and chemical properties. The main structural feature of the Hg3X2Y2 crystals is the presence of covalent pyramids [XHg3] and linear X-Hg-X groups. Optical properties are calculated according to the model proposed by Harrison. The refractive index in the spectral region far from the absorption edge is determined within the generalized single-oscillator model. The calculated results are found to be in good agreement with experimental data. PMID:27184964

  11. Theoretical Calculations of Refractive Properties for Hg3Te2Cl2 Crystals

    NASA Astrophysics Data System (ADS)

    Bokotey, O. V.

    2016-05-01

    This paper reviews the optical properties, such as refractive index, optical dielectric constant, and reflection coefficient of the Hg3Te2Cl2 crystals. The applications of the Hg3X2Y2 crystals as electronic, optical, and optoelectronic devices are very much determined by the nature and magnitude of these fundamental material properties. The origin of chemical bonding in the crystals is very important for definition of the physical and chemical properties. The main structural feature of the Hg3X2Y2 crystals is the presence of covalent pyramids [XHg3] and linear X-Hg-X groups. Optical properties are calculated according to the model proposed by Harrison. The refractive index in the spectral region far from the absorption edge is determined within the generalized single-oscillator model. The calculated results are found to be in good agreement with experimental data.

  12. Towards more accurate molecular dynamics calculation of thermal conductivity: Case study of GaN bulk crystals

    NASA Astrophysics Data System (ADS)

    Zhou, X. W.; Aubry, S.; Jones, R. E.; Greenstein, A.; Schelling, P. K.

    2009-03-01

    Significant differences exist among literature for thermal conductivity of various systems computed using molecular dynamics simulation. In some cases, unphysical results, for example, negative thermal conductivity, have been found. Using GaN as an example case and the direct nonequilibrium method, extensive molecular dynamics simulations and Monte Carlo analysis of the results have been carried out to quantify the uncertainty level of the molecular dynamics methods and to identify the conditions that can yield sufficiently accurate calculations of thermal conductivity. We found that the errors of the calculations are mainly due to the statistical thermal fluctuations. Extrapolating results to the limit of an infinite-size system tend to magnify the errors and occasionally lead to unphysical results. The error in bulk estimates can be reduced by performing longer time averages using properly selected systems over a range of sample lengths. If the errors in the conductivity estimates associated with each of the sample lengths are kept below a certain threshold, the likelihood of obtaining unphysical bulk values becomes insignificant. Using a Monte Carlo approach developed here, we have determined the probability distributions for the bulk thermal conductivities obtained using the direct method. We also have observed a nonlinear effect that can become a source of significant errors. For the extremely accurate results presented here, we predict a [0001] GaN thermal conductivity of 185W/Km at 300 K, 102W/Km at 500 K, and 74W/Km at 800 K. Using the insights obtained in the work, we have achieved a corresponding error level (standard deviation) for the bulk (infinite sample length) GaN thermal conductivity of less than 10W/Km , 5W/Km , and 15W/Km at 300 K, 500 K, and 800 K, respectively.

  13. Design and spectrum calculation of 4H-SiC thermal neutron detectors using FLUKA and TCAD

    NASA Astrophysics Data System (ADS)

    Huang, Haili; Tang, Xiaoyan; Guo, Hui; Zhang, Yimen; Zhang, Yimeng; Zhang, Yuming

    2016-10-01

    SiC is a promising material for neutron detection in a harsh environment due to its wide band gap, high displacement threshold energy and high thermal conductivity. To increase the detection efficiency of SiC, a converter such as 6LiF or 10B is introduced. In this paper, pulse-height spectra of a PIN diode with a 6LiF conversion layer exposed to thermal neutrons (0.026 eV) are calculated using TCAD and Monte Carlo simulations. First, the conversion efficiency of a thermal neutron with respect to the thickness of 6LiF was calculated by using a FLUKA code, and a maximal efficiency of approximately 5% was achieved. Next, the energy distributions of both 3H and α induced by the 6LiF reaction according to different ranges of emission angle are analyzed. Subsequently, transient pulses generated by the bombardment of single 3H or α-particles are calculated. Finally, pulse height spectra are obtained with a detector efficiency of 4.53%. Comparisons of the simulated result with the experimental data are also presented, and the calculated spectrum shows an acceptable similarity to the experimental data. This work would be useful for radiation-sensing applications, especially for SiC detector design.

  14. Analytic calculations and numerical simulations of box-car thermal wave images of planar subsurface scatterers

    NASA Astrophysics Data System (ADS)

    Crowther, D. J.; Favro, L. D.; Kuo, P. K.; Thomas, R. L.

    Due to sample heat diffusion effects, thermal wave images are often blurred; such blurring is especially pronounced for deep defects or long imaging times. An effort is presently made to improve the quality of thermal-wave IR imaging by inverting the blurring mechanism, on the basis of a model of the physical process in which a space description of the defect is parametrically defined. The image inversion is then undertaken on the basis of the model. The resolution improvement anticipated should make thermal techniques competitive with other NDE imaging methods.

  15. Two-dimensional calculation of chemical species and electrical properties in rocket plume flowfields

    NASA Astrophysics Data System (ADS)

    Zhang, Ping; Cui, Jisong; Liu, Qingyun

    1993-08-01

    A computational modeling technique and prediction method are presented for calculating two-dimensional profiles of chemical species mole fraction and electrical properties of rocket exhaust plumes. A comprehensive computer code has been programmed. The chemical reactions and radar attenuation which occur in a rocket plume can be predicted more truly by using this code. It is suitable to calculating parameters of rocket plumes under a near complete-expansion condition and for smokeless (or reduced smoke) propellant application. The calculation results indicate that evident errors will occur for prediction of chemical and electrical parameters in the plume flowfield if the chemical reactions in the plume are ignored.

  16. First-principles calculation on electronic properties of B and N co-doping carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Jianhao, Shi; Tong, Zhao; Xuechao, Li; Meng, Huo; Rundong, Wan

    2016-03-01

    We apply the Heyd-Scuseria-Ernzerhof hybrid functional calculation to study the (2, 3) nanotube co-doped with various compositions of nitrogen and boron atoms. We find that the bandgaps and other properties of doped nanotubes oscillate with the doped compositions. Our study should shed light on the understanding of the properties of doped small nanotubes. This might have potential in designing new nano electronic-devices.

  17. First principles calculation of the structural, electronic, and magnetic properties of Au-Pd atomic chains

    SciTech Connect

    Dave, Mudra R.; Sharma, A. C.

    2015-06-24

    The structural, electronic and magnetic properties of free standing Au-Pd bimetallic atomic chain is studied using ab-initio method. It is found that electronic and magnetic properties of chains depend on position of atoms and number of atoms. Spin polarization factor for different atomic configuration of atomic chain is calculated predicting a half metallic behavior. It suggests a total spin polarised transport in these chains.

  18. Theoretical investigations on vibrational properties and thermal conductivities of ternary antimonides TiXSb, ZrXSb and HfXSb (X = Si, Ge)

    NASA Astrophysics Data System (ADS)

    Deligoz, E.; Ozyar, U. F.; Ozisik, H. B.

    2016-06-01

    We have performed density functional calculations of the vibrational and thermodynamic properties of the ternary antimonides TiXSb, ZrXSb and HfXSb (X = Si, Ge). The direct method is used to calculate the phonon dispersion relation and phonon density of states for these compounds as well as their infrared and Raman active mode frequencies for the first time. Their dynamical stability is confirmed by phonon spectra. The lattice thermal conductivities of these compounds have been calculated from third-order force constants and plotted as a function of temperature. We have also evaluated the high temperature thermal conductivity by means of the Clarke's model and Cahill's model. Some selected thermodynamical properties, e.g. Gibbs free energy, entropy and heat capacity at constant volume are predicted theoretically and discussed. We have showed the relationships between thermodynamical properties and temperature. The numerical calculations reported in this paper were partially performed at Aksaray University, Science and Technology Application and Research Center.

  19. Electronic Band Structure, Optical, Thermal and Bonding Properties of XMg2O4(X = Si, Ge) Spinel Compounds

    NASA Astrophysics Data System (ADS)

    Semari, F.; Ouahrani, T.; Khachai, H.; Khenata, R.; Rabah, M.; Bouhemadou, A.; Murtaza, G.; Amin, B.; Rached, D.

    2013-07-01

    Bonding nature as well as structural, optoelectronic and thermal properties of the cubic XMg2O4(X = Si, Ge) spinel compounds have been calculated using a full-potential augmented plane-wave plus local orbitals (FP-APW+lo) method within the density functional theory. The exchange-correlation potential was treated with the PBE-GGA approximation to calculate the total energy. Moreover, the modified Becke-Johnson potential (TB-mBJ) was also applied to improve the electronic band structure calculations. The computed ground-state parameters (a, B, B‧ and u) are in excellent agreements with the available theoretical data. Calculations of the electronic band structure and bonding properties show that these compounds have a direct energy band gap (Γ-Γ) with a dominated ionic character and the TB-mBJ approximation yields larger fundamental band gaps compared to those obtained using the PBE-GGA. Optical properties such as the complex dielectric function ɛ(ω), reflectivity R(ω) and energy loss function L(ω), for incident photon energy up to 40 eV, have been predicted. Through the quasi-harmonic Debye model, in which the phononic effects are considered, the effects of pressure P and temperature T on the thermal expansion coefficient, Debye temperature and heat capacity for the considered compounds are investigated for the first time.

  20. Development of advanced modal methods for calculating transient thermal and structural response

    NASA Technical Reports Server (NTRS)

    Camarda, Charles J.

    1991-01-01

    Higher-order modal methods for predicting thermal and structural response are evaluated. More accurate methods or ones which can significantly reduce the size of complex, transient thermal and structural problems are desirable for analysis and are required for synthesis of real structures subjected to thermal and mechanical loading. A unified method is presented for deriving successively higher-order modal solutions related to previously-developed, lower-order methods such as the mode displacement and mode-acceleration methods. A new method, called the force-derivative method, is used to obtain higher-order modal solutions for both uncoupled (proportionally-damped) structural problems as well as thermal problems and coupled (non-proportionally damped) structural problems. The new method is called the force-derivative method because, analogous to the mode-acceleration method, it produces a term that depends on the forcing function and additional terms that depend on the time derivatives of the forcing function.

  1. The effects of thermally reversible agents on PVC stability properties

    NASA Astrophysics Data System (ADS)

    Wang, J.; Yao, J.; Xiong, X. H.; Jia, C. X.; Ren, R.; Chen, P.; Liu, X. M.

    2016-07-01

    One kind of thermally reversible cross-linking agents for improving PVC thermally stability was synthesized. The chemical structure and thermally reversible characteristics of cross-linking agents were investigated by FTIR and DSC analysis, respectively. FTIR results confirmed that the cyclopentadienyl barium mercaptides ((CPD-C2H4S)2Ba) were successfully synthesized. DSC results showed it has thermally reversible characteristics and the depolymerization temperature was between 170 °C and 205 °C. The effects of cross-linking reaction time on gel content of Poly(vinyl chloride) compounds was evaluated. The gel content value arrived at 42% after being cross-linked for 25 min at 180 C. The static thermally stability measurement proved that the thermally stability of PVC compounds was improved.

  2. Method of remotely characterizing thermal properties of a sample

    NASA Technical Reports Server (NTRS)

    Heyman, Joseph S. (Inventor); Heath, D. Michele (Inventor); Welch, Christopher (Inventor); Winfree, William P. (Inventor); Miller, William E. (Inventor)

    1992-01-01

    A sample in a wind tunnel is radiated from a thermal energy source outside of the wind tunnel. A thermal imager system, also located outside of the wind tunnel, reads surface radiations from the sample as a function of time. The produced thermal images are characteristic of the heat transferred from the sample to the flow across the sample. In turn, the measured rates of heat loss of the sample are characteristic of the flow and the sample.

  3. New approaches in the indirect quantification of thermal rock properties in sedimentary basins: the well-log perspective

    NASA Astrophysics Data System (ADS)

    Fuchs, Sven; Balling, Niels; Förster, Andrea

    2016-04-01

    Numerical temperature models generated for geodynamic studies as well as for geothermal energy solutions heavily depend on rock thermal properties. Best practice for the determination of those parameters is the measurement of rock samples in the laboratory. Given the necessity to enlarge databases of subsurface rock parameters beyond drill core measurements an approach for the indirect determination of these parameters is developed, for rocks as well a for geological formations. We present new and universally applicable prediction equations for thermal conductivity, thermal diffusivity and specific heat capacity in sedimentary rocks derived from data provided by standard geophysical well logs. The approach is based on a data set of synthetic sedimentary rocks (clastic rocks, carbonates and evaporates) composed of mineral assemblages with variable contents of 15 major rock-forming minerals and porosities varying between 0 and 30%. Petrophysical properties are assigned to both the rock-forming minerals and the pore-filling fluids. Using multivariate statistics, relationships then were explored between each thermal property and well-logged petrophysical parameters (density, sonic interval transit time, hydrogen index, volume fraction of shale and photoelectric absorption index) on a regression sub set of data (70% of data) (Fuchs et al., 2015). Prediction quality was quantified on the remaining test sub set (30% of data). The combination of three to five well-log parameters results in predictions on the order of <15% for thermal conductivity and thermal diffusivity, and of <10% for specific heat capacity. Comparison of predicted and benchmark laboratory thermal conductivity from deep boreholes of the Norwegian-Danish Basin, the North German Basin, and the Molasse Basin results in 3 to 5% larger uncertainties with regard to the test data set. With regard to temperature models, the use of calculated TC borehole profiles approximate measured temperature logs with an

  4. Anisotropic thermal properties of the polar crystal Cs{sub 2}TeMo{sub 3}O{sub 12}

    SciTech Connect

    Zhang, Junjie; Zhang, Zhonghan; Sun, Youxuan; Zhang, Chengqian; Tao, Xutang

    2012-11-15

    A Cs{sub 2}TeMo{sub 3}O{sub 12} single crystal with dimensions of 17 mm Multiplication-Sign 17 mm Multiplication-Sign 18 mm was grown using the top-seeded solution growth method. Thermal properties, including thermal expansion, specific heat, thermal diffusivity and thermal conductivity, were investigated as a function of temperature. The average linear thermal expansion coefficients along different crystallographic directions were measured to be {alpha}{sub a}=7.34 Multiplication-Sign 10{sup -6} K{sup -1} and {alpha}{sub c}=32.02 Multiplication-Sign 10{sup -6} K{sup -1} over the temperature range of 30-430 Degree-Sign C. The specific heat was measured to be 0.400-0.506 J g{sup -1} K{sup -1} from 22 Degree-Sign C to 440 Degree-Sign C. The thermal conductivity was calculated to be 1.86 and 0.76 W m{sup -1} K{sup -1} at 22 Degree-Sign C along the a and c axes, respectively. With increasing temperature from 22 to 430 Degree-Sign C, the thermal conductivity decreases by 33.0% along the a axis, while it decreases by 18.5% below 200 Degree-Sign C and then remains unchanged along the c axis. The relationship between structure and the thermal properties is also discussed. - Graphical Abstract: Centimeter-sized crystals of polar Cs{sub 2}TeMo{sub 3}O{sub 12} were grown using the top-seeded solution growth method. The relative large anisotropy in thermal expansion and thermal conductivity of Cs{sub 2}TeMo{sub 3}O{sub 12} is attributable to its layered structure. Highlights: Black-Right-Pointing-Pointer Cs{sub 2}TeMo{sub 3}O{sub 12} single crystals with dimensions of 17 Multiplication-Sign 17 Multiplication-Sign 18 mm{sup 3} were grown. Black-Right-Pointing-Pointer Thermal properties of Cs{sub 2}TeMo{sub 3}O{sub 12} were studied as a function of temperature. Black-Right-Pointing-Pointer The thermal expansion anisotropy of Cs{sub 2}TeMo{sub 3}O{sub 12} is explained using its structure. Black-Right-Pointing-Pointer To protect Cs{sub 2}TeMo{sub 3}O{sub 12} crystal, a small

  5. Comparison of calculated and experimental thermal attachment rate constants for SF6 in the temperature range 200-600 K

    NASA Technical Reports Server (NTRS)

    Orient, O. J.; Chutjian, A.

    1986-01-01

    Electron-attachment cross sections are calcualted for the process e(-) + SF6 yields SF6(-) in the energy range 1-200 meV. An electron scattering approximation is used in which diatomiclike potential energy curves near the equilibrium SF6 ground state are constructed from recent spectroscopic data. Excellent agreement is found over the entire energy range with experimental attachment cross sections at a temperature of 300 K for s-wave (l = 0) scattering. The same calculation, with appropriate adjustment of the thermal populations, is used to calculate attachment rate constants in the range 50-600 K for both s- and p-wave scattering.

  6. Structural, electronic, optical and bonding properties of strontianite, SrCO3: First-principles calculations

    NASA Astrophysics Data System (ADS)

    Hu, Zuowei; Li, Yun; Zhang, Chuanyu; Ao, Bingyun

    2016-11-01

    The first-principles calculations are performed within the density functional theory to investigate the crystal structure, energy band structure, density of states, optical properties, and bonding properties of strontianite. The optimized structure parameters and bonding results with the generalized gradient approximation (GGA) functional and the localized density approximation (LDA) functional are in good agreement with the earlier experimental data. The band structure, density of states and chemical bonding of strontianite have been calculated and analyzed. The indirect band gap of strontianite is estimated to be ~4.45 eV (GGA) or ~4.24 eV (LDA). The absorption, reflectivity, refractive index and extinction coefficient have been calculated using the imaginary part of the dielectric function. The calculated results of the optical properties show that strontianite has an optical anisotropy along [100] (or [010]) and [010] polarization directions of incoming light. Furthermore, the calculated results of the density of states and Mulliken population indicate that the interactions among atoms are both ionic and covalent bonding in strontianite.

  7. Consensus structure elucidation combining GC/EI-MS, structure generation, and calculated properties.

    PubMed

    Schymanski, Emma L; Gallampois, Christine M J; Krauss, Martin; Meringer, Markus; Neumann, Steffen; Schulze, Tobias; Wolf, Sebastian; Brack, Werner

    2012-04-01

    This article explores consensus structure elucidation on the basis of GC/EI-MS, structure generation, and calculated properties for unknown compounds. Candidate structures were generated using the molecular formula and substructure information obtained from GC/EI-MS spectra. Calculated properties were then used to score candidates according to a consensus approach, rather than filtering or exclusion. Two mass spectral match calculations (MOLGEN-MS and MetFrag), retention behavior (Lee retention index/boiling point correlation, NIST Kovat's retention index), octanol-water partitioning behavior (log K(ow)), and finally steric energy calculations were used to select candidates. A simple consensus scoring function was developed and tested on two unknown spectra detected in a mutagenic subfraction of a water sample from the Elbe River using GC/EI-MS. The top candidates proposed using the consensus scoring technique were purchased and confirmed analytically using GC/EI-MS and LC/MS/MS. Although the compounds identified were not responsible for the sample mutagenicity, the structure-generation-based identification for GC/EI-MS using calculated properties and consensus scoring was demonstrated to be applicable to real-world unknowns and suggests that the development of a similar strategy for multidimensional high-resolution MS could improve the outcomes of environmental and metabolomics studies. PMID:22414024

  8. Thermal and volumetric properties of complex aqueous electrolyte solutions using the Pitzer formalism - The PhreeSCALE code

    NASA Astrophysics Data System (ADS)

    Lach, Adeline; Boulahya, Faïza; André, Laurent; Lassin, Arnault; Azaroual, Mohamed; Serin, Jean-Paul; Cézac, Pierre

    2016-07-01

    The thermal and volumetric properties of complex aqueous solutions are described according to the Pitzer equation, explicitly taking into account the speciation in the aqueous solutions. The thermal properties are the apparent relative molar enthalpy (Lϕ) and the apparent molar heat capacity (Cp,ϕ). The volumetric property is the apparent molar volume (Vϕ). Equations describing these properties are obtained from the temperature or pressure derivatives of the excess Gibbs energy and make it possible to calculate the dilution enthalpy (∆HD), the heat capacity (cp) and the density (ρ) of aqueous solutions up to high concentrations. Their implementation in PHREEQC V.3 (Parkhurst and Appelo, 2013) is described and has led to a new numerical tool, called PhreeSCALE. It was tested first, using a set of parameters (specific interaction parameters and standard properties) from the literature for two binary systems (Na2SO4-H2O and MgSO4-H2O), for the quaternary K-Na-Cl-SO4 system (heat capacity only) and for the Na-K-Ca-Mg-Cl-SO4-HCO3 system (density only). The results obtained with PhreeSCALE are in agreement with the literature data when the same standard solution heat capacity (Cp0) and volume (V0) values are used. For further applications of this improved computation tool, these standard solution properties were calculated independently, using the Helgeson-Kirkham-Flowers (HKF) equations. By using this kind of approach, most of the Pitzer interaction parameters coming from literature become obsolete since they are not coherent with the standard properties calculated according to the HKF formalism. Consequently a new set of interaction parameters must be determined. This approach was successfully applied to the Na2SO4-H2O and MgSO4-H2O binary systems, providing a new set of optimized interaction parameters, consistent with the standard solution properties derived from the HKF equations.

  9. DFT calculations for the structure and properties of polychlorodibenzo-para-dioxine anion-radicals

    SciTech Connect

    Borisov, Yurii A.; Garrett, Bruce C.; Mazunov, V. A.; Nekrasov, Yu S.

    2005-07-31

    Borisov, YA., BC. Garrett, VA. Mazunov, and YS. Nekrasov. 2005. “ DFT calculations for the structure and properties of polychlorodibenzo-para-dioxine anion-radicals,” Journal of Structural Chemistry 46 (4): 591-595. http://www.springerlink.com/content/d361t549815667u7/fulltext.pdf

  10. Review of temperature dependence of thermal properties, dielectric properties, and perfusion of biological tissues at hyperthermic and ablation temperatures.

    PubMed

    Rossmanna, Christian; Haemmerich, Dieter

    2014-01-01

    The application of supraphysiological temperatures (>40°C) to biological tissues causes changes at the molecular, cellular, and structural level, with corresponding changes in tissue function and in thermal, mechanical and dielectric tissue properties. This is particularly relevant for image-guided thermal treatments (e.g. hyperthermia and thermal ablation) delivering heat via focused ultrasound (FUS), radiofrequency (RF), microwave (MW), or laser energy; temperature induced changes in tissue properties are of relevance in relation to predicting tissue temperature profile, monitoring during treatment, and evaluation of treatment results. This paper presents a literature survey of temperature dependence of electrical (electrical conductivity, resistivity, permittivity) and thermal tissue properties (thermal conductivity, specific heat, diffusivity). Data of soft tissues (liver, prostate, muscle, kidney, uterus, collagen, myocardium and spleen) for temperatures between 5 to 90°C, and dielectric properties in the frequency range between 460 kHz and 3 GHz are reported. Furthermore, perfusion changes in tumors including carcinomas, sarcomas, rhabdomyosarcoma, adenocarcinoma and ependymoblastoma in response to hyperthmic temperatures up to 46°C are presented. Where appropriate, mathematical models to describe temperature dependence of properties are presented. The presented data is valuable for mathematical models that predict tissue temperature during thermal therapies (e.g. hyperthermia or thermal ablation), as well as for applications related to prediction and monitoring of temperature induced tissue changes. PMID:25955712

  11. Review of temperature dependence of thermal properties, dielectric properties, and perfusion of biological tissues at hyperthermic and ablation temperatures

    PubMed Central

    Rossmann, Christian; Haemmerich, Dieter

    2016-01-01

    The application of supraphysiological temperatures (>40°C) to biological tissues causes changes at the molecular, cellular, and structural level, with corresponding changes in tissue function and in thermal, mechanical and dielectric tissue properties. This is particularly relevant for image-guided thermal treatments (e.g. hyperthermia and thermal ablation) delivering heat via focused ultrasound (FUS), radiofrequency (RF), microwave (MW), or laser energy; temperature induced changes in tissue properties are of relevance in relation to predicting tissue temperature profile, monitoring during treatment, and evaluation of treatment results. This paper presents a literature survey of temperature dependence of electrical (electrical conductivity, resistivity, permittivity) and thermal tissue properties (thermal conductivity, specific heat, diffusivity). Data of soft tissues (liver, prostate, muscle, kidney, uterus, collagen, myocardium and spleen) for temperatures between 5 to 90°C, and dielectric properties in the frequency range between 460 kHz and 3 GHz are reported. Furthermore, perfusion changes in tumors including carcinomas, sarcomas, rhabdomyosarcoma, adenocarcinoma and ependymoblastoma in response to hyperthmic temperatures up to 46°C are presented. Where appropriate, mathematical models to describe temperature dependence of properties are presented. The presented data is valuable for mathematical models that predict tissue temperature during thermal therapies (e.g. hyperthermia or thermal ablation), as well as for applications related to prediction and monitoring of temperature induced tissue changes. PMID:25955712

  12. Thermal Properties of Capparis Decidua (ker) Fiber Reinforced Phenol Formaldehyde Composites

    SciTech Connect

    Singh, G. P.; Mangal, Ravindra; Bhojak, N.; Dixit, Manasvi; Saxena, N. S.

    2010-06-29

    Simultaneous measurement of effective thermal conductivity ({lambda}), effective thermal diffusivity ({kappa}) and specific heat of Ker fiber reinforced phenol formaldehyde composites have been studied by transient plane source (TPS) technique. The samples of different weight percentage typically (5, 10, 15, 20 and 25%) have been taken. It is found that values of effective thermal conductivity and effective thermal diffusivity of the composites decrease, as compared to pure phenol formaldehyde, as the fraction of fiber loading increases. Experimental data is fitted on Y. Agari model. Values of thermal conductivity of composites are calculated with two models (Rayleigh, Maxwell and Meredith-Tobias model). Good agreement between theoretical and experimental result has been found.

  13. Enhanced mechanical and thermal properties of regenerated cellulose/graphene composite fibers.

    PubMed

    Tian, Mingwei; Qu, Lijun; Zhang, Xiansheng; Zhang, Kun; Zhu, Shifeng; Guo, Xiaoqing; Han, Guangting; Tang, Xiaoning; Sun, Yaning

    2014-10-13

    In this study, a wet spinning method was applied to fabricate regenerated cellulose fibers filled with low graphene loading which was systematically characterized by SEM, TEM, FTIR and XRD techniques. Subsequently, the mechanical and thermal properties of the resulting fibers were investigated. With only 0.2 wt% loading of graphene, a ∼ 50% improvement of tensile strength and 25% enhancement of Young's modulus were obtained and the modified Halpin-Tsai model was built to predict the mechanical properties of composite fibers. Thermal analysis of the composite fibers showed remarkably enhanced thermal stability and dynamic heat transfer performance of graphene-filled cellulose composite fiber, also, the presence of graphene oxide can significantly enhance the thermal conductivity of the composite fiber. This work provided a facile way to improve mechanical and thermal properties of regenerated cellulose fibers. The resultant composite fibers have potential application in thermal insulation and reinforced fibrous materials.

  14. Study of mechanical and thermal properties of soy flour elastomers

    NASA Astrophysics Data System (ADS)

    Allen, Kendra Alicia

    Bio-based plastics are becoming viable alternatives to petroleum-based plastics because they decrease dependence on petroleum derivatives and are more environmentally friendly. Raw materials such as soy flour are widely available, low cost, lightweight, stiffness and have high strength characteristics, but weak interfacial adhesion between the soy flour and the polymer poses a challenge. In this study, soy flour was utilized as a filler in thermoplastic elastomer composites. A surface modification called acetylation was investigated at soy flour concentrations of 10 wt%, 15 wt% and 20 wt%. The mechanical properties of the composites were then compared to that of elastomers without a filler. Chemical characterization of the acetylated soy flour was attempted in order to understand what occurs during the reaction and after completion. In the range of tests, soy flour loadings were observed to be inversely proportional to tensile strength for both the untreated and treated soy flour. However, the acetylated soy flour at 10 wt% concentration performed comparable to that of the neat rubber and resulted in an increase in tensile strength. Unexpectedly, the acetylation reaction increased elongation, which reduced stress within the composite and is believed to increase the adhesion of the soy flour to that of the elastomer. In the nuclear magnetic resonance (SS-NMR), the intensity for the treated soy flour was larger than that of the untreated soy flour for the acetyl groups that were attached to the soy flour, particularly, the carbonyl function group next to the deprotonated oxygen and the methyl group next to the carbonyl. Differential scanning calorimetry (DSC) and thermogravimetric analysis (TGA) indicated that the acetylated soy flour is slightly more thermally stable than the untreated soy flour. The treated soy flour also increased the decomposition temperature of the composite.

  15. Fundamental properties of a planar type of inductively coupled thermal plasma with current modulation

    NASA Astrophysics Data System (ADS)

    Tial, Mai Kai Suan; Tanaka, Yasunori; Akao, Mika; Uesugi, Yoshihiko; Ishijima, Tatsuo

    2016-09-01

    A novel planar type of induction thermal plasma system with current modulation has been developed using a rectangular quartz vessel instead of a conventional cylindrical tube for thermal plasma processing for large-area material surface. To expand the generated thermal plasma laterally, the rectangular coil is used around the planar torch. Electrical properties including effective electrical impedance and instantaneous effective power of the thermal plasma at a pressure of 30 Torr at an input power about 10 kW were studied for the developed Ar planar type of induction thermal plasma. The spatial distribution of Ar excitation temperature in a planar torch was measured to elucidate fundamental aspects of a planar thermal plasma. Furthermore, the effect of coil current modulation was studied for changes in electrical properties and temperature, and their controllability in a planar thermal plasma.

  16. Thermal properties of carbon nanowall layers measured by a pulsed photothermal technique

    SciTech Connect

    Achour, A.; Belkerk, B. E.; Ait Aissa, K.; Gautron, E.; Carette, M.; Jouan, P.-Y.; Brizoual, L. Le; Scudeller, Y.; Djouadi, M.-A.; Vizireanu, S.; Dinescu, G.

    2013-02-11

    We report the thermal properties of carbon nanowall layers produced by expanding beam radio-frequency plasma. The thermal properties of carbon nanowalls, grown at 600 Degree-Sign C on aluminium nitride thin-film sputtered on fused silica, were measured with a pulsed photo-thermal technique. The apparent thermal conductivity of the carbon at room temperature was found to increase from 20 to 80 Wm{sup -1} K{sup -1} while the thickness varied from 700 to 4300 nm, respectively. The intrinsic thermal conductivity of the carbon nanowalls attained 300 Wm{sup -1} K{sup -1} while the boundary thermal resistance with the aluminium nitride was 3.6 Multiplication-Sign 10{sup -8} Km{sup 2} W{sup -1}. These results identify carbon nanowalls as promising material for thermal management applications.

  17. Numerical calculations of the thermal deformations of the rectangular minichannel walls

    NASA Astrophysics Data System (ADS)

    Piasecka, Magdalena; Błasiak, Sławomir; Musiał, Tomasz

    2016-03-01

    This paper analyzes the thermal deformations of the walls of a rectangular minichannel. The distribution of temperature on the walls and the local coefficients of heat transfer between the heated wall and the boiling fluid were determined on the basis of the experimental data. The thermal deformations were examined for two vertical walls: a heated Hastelloy X plate and an unheated stainless steel plate. The heat conduction and displacement equations were solved numerically using Ansys Workbench software. The distributions of temperature and the thermal deformations of the walls were obtained by appropriately combining the software modules with the mathematical description of the physical phenomena occurring in the minichannel and introducing the boundary conditions and the experimental data. It was found that, for the predetermined thermal conditions and the assumed thicknesses of the minichannel walls, thermal deformations can be omitted from further analysis. However, it is important to note that, if the geometrical dimensions of the minichannel had been different, the difference in the temperature along the minichannel length would have resulted in changes in the minichannel shape, i.e. its local narrowing, a reduction in the heat transfer efficiency, and, finally, a local change in the fluid flow rate.

  18. Nonlinear least squares - An aid to thermal property determination

    NASA Technical Reports Server (NTRS)

    Curry, D. M.; Williams, S. D.

    1972-01-01

    Nonlinear least squares techniques can be used to determine effective thermal conductivity values from experimental data. Comparisons between measured and predicted conductivity values indicate that the analytically determined values can be used with confidence in performing thermal protection system analyses. A study was performed to compare the relative efficiencies of different minimizing techniques; techniques; the method of Peckham was the most efficient.

  19. Another Demo of the Unusual Thermal Properties of Rubber

    ERIC Educational Resources Information Center

    Liff, Mark I.

    2010-01-01

    The unusual thermal behavior of rubbers, though discovered a long time ago, can still be mind-boggling for students and teachers who encounter this class of polymeric systems. Unlike other solids, stretched elastic polymers shrink upon heating. This is a manifestation of the Gough-Joule (G-J) effect. Joule in the 1850s studied the thermal behavior…

  20. Thermal, spectroscopic and laser properties of Nd3+ in gadolinium scandium gallium garnet crystal produced by optical floating zone method

    NASA Astrophysics Data System (ADS)

    Tian, Li; Wang, Shuxian; Wu, Kui; Wang, Baolin; Yu, Haohai; Zhang, Huaijin; Cai, Huaqiang; Huang, Hui

    2013-12-01

    A neodymium-doped gadolinium scandium gallium garnet (Nd:GSGG) single crystal with dimensions of Φ 5 × 20 mm2 has been grown by means of optical floating zone (OFZ). X-ray powder diffraction (XRPD) result shows that the as-grown Nd:GSGG crystal possesses a cubic structure with space group Ia3d and a cell parameter of a = 1.2561 nm. Effective elemental segregation coefficients of the Nd:GSGG as-grown crystal were calculated by using X-ray fluorescence (XRF). The thermal properties of the Nd:GSGG crystal were systematically studied by measuring the specific heat, thermal expansion and thermal diffusion coefficient, and the thermal conductivity of this crystal was calculated. The absorption and luminescence spectra of Nd:GSGG were measured at room temperature (RT). By using the Judd-Ofelt (J-O) theory, the theoretical radiative lifetime was calculated and compared with the experimental result. Continuous wave (CW) laser performance was achieved with the Nd:GSGG at the wavelength of 1062 nm when it was pumped by a laser diode (LD). A maximum output power of 0.792 W at 1062 nm was obtained with a slope efficiency of 11.89% under a pump power of 7.36 W, and an optical-optical conversion efficiency of 11.72%.