Thermal properties of the Cobourg Limestone

NASA Astrophysics Data System (ADS)

Pitts, Michelle

The underground storage of used nuclear fuel in Deep Geologic Repositories (DGRs) has been a subject of research in Canada for decades. One important technical aspect of repository design is the accommodation of the mechanical impacts of thermal inputs (heating) from the fuel as it goes through the remainder of its life cycle. Placement room spacing, a major factor in project cost, will be determined by the ability of the host rock to dissipate heat. The thermal conductivity and linear thermal expansion will determine the evolution of the temperature and thermally-induced stress fields. Thermal processes must be well understood to design a successful DGR. This thesis examines the thermal properties of rocks, how they are influenced by factors such as temperature, pressure, mineralogy, porosity, and saturation; and common methods for calculating and/or measuring these properties. A brief overview of thermal and thermally-coupled processes in the context of DGRs demonstrates the degree to which they would impact design, construction, and operation of these critical structures. Several case histories of major in situ heating experiments are reviewed to determine how the lessons learned could be applied to a Canadian Underground Demonstration Facility (UDF). A mineralogy investigation using X-Ray Diffraction (XRD) and Scanning Electron Microscopy (SEM) examines samples of the Cobourg Limestone from the Bowmanville and Bruce sites, and demonstrates geographical variability within the Cobourg Formation. The thermal properties of samples from the Bowmanville site are determined. A divided bar apparatus was constructed and used to measure thermal conductivity. The temperature measurement component of the divided bar apparatus was used to measure linear thermal expansion. Finally, the past investigations into the thermal impact of a DGR are reviewed, and the implications of the laboratory testing results on similar analyses are discussed.

First-principle calculations of structural, electronic, optical, elastic and thermal properties of MgXAs2 (X=Si, Ge) compounds

NASA Astrophysics Data System (ADS)

Cheddadi, S.; Boubendira, K.; Meradji, H.; Ghemid, S.; Hassan, F. El Haj; Lakel, S.; Khenata, R.

2017-12-01

First-principle calculations on the structural, electronic, optical, elastic and thermal properties of the chalcopyrite MgXAs2 (X=Si, Ge) have been performed within the density functional theory (DFT) using the full-potential linearized augmented plane wave (FP-LAPW) method. The obtained equilibrium structural parameters are in good agreement with the available experimental data and theoretical results. The calculated band structures reveal a direct energy band gap for the interested compounds. The predicted band gaps using the modified Becke-Johnson (mBJ) exchange approximation are in fairly good agreement with the experimental data. The optical constants such as the dielectric function, refractive index, and the extinction coefficient are calculated and analysed. The independent elastic parameters namely, C_{11}, C_{12}, C_{13}, C_{33}, C_{44} and C_{66 } are evaluated. The effects of temperature and pressure on some macroscopic properties of MgSiAs2 and MgGeAs2 are predicted using the quasiharmonic Debye model in which the lattice vibrations are taken into account.

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.

Segregation formation, thermal and electronic properties of ternary cubic CdZnTe clusters: MD simulations and DFT calculations

NASA Astrophysics Data System (ADS)

Kurban, Mustafa; Erkoç, Şakir

2017-04-01

Surface and core formation, thermal and electronic properties of ternary cubic CdZnTe clusters are investigated by using classical molecular dynamics (MD) simulations and density functional theory (DFT) calculations. In this work, MD simulations of the CdZnTe clusters are performed by means of LAMMPS by using bond order potential (BOP). MD simulations are carried out at different temperatures to study the segregation phenomena of Cd, Zn and Te atoms, and deviation of clusters and heat capacity. After that, using optimized geometries obtained, excess charge on atoms, dipole moments, highest occupied molecular orbitals, lowest unoccupied molecular orbitals, HOMO-LUMO gaps (Eg) , total energies, spin density and the density of states (DOS) have been calculated with DFT. Simulation results such as heat capacity and segregation formation are compared with experimental bulk and theoretical results.

Vibrational and Thermal Properties of Oxyanionic Crystals

NASA Astrophysics Data System (ADS)

Korabel'nikov, D. V.

2018-03-01

The vibrational and thermal properties of dolomite and alkali chlorates and perchlorates were studied in the gradient approximation of density functional theory using the method of a linear combination of atomic orbitals (LCAO). Long-wave vibration frequencies, IR and Raman spectra, and mode Gruneisen parameters were calculated. Equation-of-state parameters, thermodynamic potentials, entropy, heat capacity, and thermal expansion coefficient were also determined. The thermal expansion coefficient of dolomite was established to be much lower than for chlorates and perchlorates. The temperature dependence of the heat capacity at T > 200 K was shown to be generally governed by intramolecular vibrations.

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

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 presentmore » 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.« less

Thermal Properties for the Thermal-Hydraulics Analyses of the BR2 Maximum Nominal Heat Flux

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dionne, B.; Bergeron, A.; Licht, J. R.

2015-02-01

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 235U) to LEU (19.75% enriched in 235U) 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. Section 2 provides a summary of the thermal properties in the form of tables while the following sections and appendices present the justification of these values. Section 3 presents amore » 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 provides a revised methodology for determining the thermal conductivity as a function of burnup for HEU and LEU.« less

Structural, electronic and thermal properties of super hard ternary boride, WAlB

NASA Astrophysics Data System (ADS)

Rajpoot, Priyanka; Rastogi, Anugya; Verma, U. P.

2018-04-01

A first principle study of the structural, electronic and thermal properties of Tungsten Aluminum Boride (WAlB) using full-potential linearized augmented plane wave (FP-LAPW) in the frame work of density function theory (DFT) have been calculated. The calculated equilibrium structural parameters are in excellent agreement with available experimental results. The calculated electronic band structure reveals that WAlB is metallic in nature. The quasi-harmonic Debye model is applied to study of the temperature and pressure effect on volume, Debye temperature, thermal expansion coefficient and specific heat at constant volume and constant pressure. To the best of our knowledge theoretical investigation of these properties of WAlB is reported for the first time.

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.

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.

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.

Regolith thermal property inversion in the LUNAR-A heat-flow experiment

NASA Astrophysics Data System (ADS)

Hagermann, A.; Tanaka, S.; Yoshida, S.; Fujimura, A.; Mizutani, H.

2001-11-01

In 2003, two penetrators of the LUNAR--A mission of ISAS will investigate the internal structure of the Moon by conducting seismic and heat--flow experiments. Heat-flow is the product of thermal gradient tial T / tial z, and thermal conductivity λ of the lunar regolith. For measuring the thermal conductivity (or dissusivity), each penetrator will carry five thermal property sensors, consisting of small disc heaters. The thermal response Ts(t) of the heater itself to the constant known power supply of approx. 50 mW serves as the data for the subsequent data interpretation. Horai et al. (1991) found a forward analytical solution to the problem of determining the thermal inertia λ ρ c of the regolith for constant thermal properties and a simplyfied geometry. In the inversion, the problem of deriving the unknown thermal properties of a medium from known heat sources and temperatures is an Identification Heat Conduction Problem (IDHCP), an ill--posed inverse problem. Assuming that thermal conductivity λ and heat capacity ρ c are linear functions of temperature (which is reasonable in most cases), one can apply a Kirchhoff transformation to linearize the heat conduction equation, which minimizes computing time. Then the error functional, i.e. the difference between the measured temperature response of the heater and the predicted temperature response, can be minimized, thus solving for thermal dissusivity κ = λ / (ρ c), wich will complete the set of parameters needed for a detailed description of thermal properties of the lunar regolith. Results of model calculations will be presented, in which synthetic data and calibration data are used to invert the unknown thermal diffusivity of the unknown medium by means of a modified Newton Method. Due to the ill-posedness of the problem, the number of parameters to be solved for should be limited. As the model calculations reveal, a homogeneous regolith allows for a fast and accurate inversion.

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.

First-principles calculations on thermodynamic properties of BaTiO3 rhombohedral phase.

PubMed

Bandura, Andrei V; Evarestov, Robert A

2012-07-05

The calculations based on the linear combination of atomic orbitals have been performed for the low-temperature phase of BaTiO(3) crystal. Structural and electronic properties, as well as phonon frequencies were obtained using hybrid PBE0 exchange-correlation functional. The calculated frequencies and total energies at different volumes have been used to determine the equation of state and thermal contribution to the Helmholtz free energy within the quasiharmonic approximation. For the first time, the bulk modulus, volume thermal expansion coefficient, heat capacity, and Grüneisen parameters in BaTiO(3) rhombohedral phase have been estimated at zero pressure and temperatures form 0 to 200 K, based on the results of first-principles calculations. Empirical equation has been proposed to reproduce the temperature dependence of the calculated quantities. The agreement between the theoretical and experimental thermodynamic properties was found to be satisfactory. Copyright © 2012 Wiley Periodicals, Inc.

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.

Electronic and thermal properties of non-stoichiometric and doped cobaltum antimonide

NASA Astrophysics Data System (ADS)

Velasco-Soto, Diego; Menéndez-Proupin, Eduardo; Realyvazquez-Guevara, Rebeca; Andrés Matutes-Aquino, José

2018-02-01

The electronic, vibrational and thermal properties of stoichiometric and non-stoichiometric cobalt antimonide CoSb x (x = 2.81, 2.875, and 3) are investigated by means of first principle calculations and thermal measurements. The molar heat capacity, electrical conductivity, and the electronic thermal conductivity are increased by the effect of Sb vacancies. Doping with Te and Ge also increases the electrical and thermal conductivity, suggesting that it can be used to enhance cobaltum antimonide as a thermoelectric material.

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).

Lattice stability and thermal properties of Fe2VAl and Fe2TiSn Heusler compounds

NASA Astrophysics Data System (ADS)

Shastri, Shivprasad S.; Pandey, Sudhir K.

2018-04-01

Fe2VAl and Fe2TiSn are two full-Heusler compounds with non-magnetic ground states. They have application as potential thermoelectric materials. Along with first-principles electronic structure calculations, phonon calculation is one of the important tools in condensed matter physics and material science. Phonon calculations are important in understanding mechanical properties, thermal properties and phase transitions of periodic solids. A combination of electronic structure code and phonon calculation code - phonopy is employed in this work. The vibrational spectra, phonon DOS and thermal properties are studied for these two Heusler compounds. Two compounds are found to be dynamically stable with absence of negative frequencies (energy) in the phonon band structure.

Calculation and experimental validation of spectral properties of microsize grains surrounded by nanoparticles.

PubMed

Yu, Haitong; Liu, Dong; Duan, Yuanyuan; Wang, Xiaodong

2014-04-07

Opacified aerogels are particulate thermal insulating materials in which micrometric opacifier mineral grains are surrounded by silica aerogel nanoparticles. A geometric model was developed to characterize the spectral properties of such microsize grains surrounded by much smaller particles. The model represents the material's microstructure with the spherical opacifier's spectral properties calculated using the multi-sphere T-matrix (MSTM) algorithm. The results are validated by comparing the measured reflectance of an opacified aerogel slab against the value predicted using the discrete ordinate method (DOM) based on calculated optical properties. The results suggest that the large particles embedded in the nanoparticle matrices show different scattering and absorption properties from the single scattering condition and that the MSTM and DOM algorithms are both useful for calculating the spectral and radiative properties of this particulate system.

Equations for calculating the properties of dissociated steam

NASA Astrophysics Data System (ADS)

Aminov, R. Z.; Gudym, A. A.

2017-08-01

The equations of state for dissociated steam have been developed in the temperature and pressure ranges of 1250-2300 K and 0.01-10.00 MPa for calculating thermodynamic processes in thermal power units operating on high-temperature steam. These equations are based on the property tables for dissociated steam derived at a reference temperature of 0 K. It is assumed that the initial substance is steam, the dissociation of which—in accordance with the most likely chemical reactions—results in formation of molecules of hydrogen, oxygen, steam, hydroxyl, and atoms of oxygen and hydrogen. Differential thermodynamic correlations, considering a change in the chemical potential and the composition of the mixture, during the steam dissociation are used. A reference temperature of 0.01°C used in the calculation of parameters of nondissociated steam has been adopted to predict processes in thermal power units without matching the reference temperatures and to account for transformation of dissociated steam into its usual form for which there is the international system of equations with the water triple point of 0.01°C taken as the reference. In the investigated region, the deviation of dissociated steam properties from those of nondissociated steam, which increases with decreasing the pressure or increasing the temperature, was determined. For a pressure of 0.02 MPa and a temperature of 2200 K, these deviations are 512 kJ/kg for the enthalpy, 0.2574 kJ/(kg K) for the entropy, and 3.431 kJ/(kg K) for the heat capacity at constant pressure. The maximum deviation of the dissociated steam properties calculated by the developed equations from the handbook values that these equations are based on does not exceed 0.03-0.05%.

Thermal properties of black phosphorene and doped phosphorene (C, N & O): A DFT study

NASA Astrophysics Data System (ADS)

Devi, Anjna; Singh, Amarjeet

2018-04-01

In this work, we present the results from a DFT based computational study of pristine phosphorene and doped (C, N & O) phosphorene. We systematically investigated the lattice thermal properties of black phosphorene and the effect of doping on its thermal properties. We first determined the vibrational properties of pristine and doped phosphorene and from these results we calculated their thermal properties. We doped the phosphorene with C, N and O and observed that the structural stability of doped phosphorene decreases, while the thermal stability is increased as compared to pristine phosphorene. The presence of finite temperature effects in the doped system can contribute to acceleration of progress in future nano-scale technology.

Thermodynamic properties and transport coefficients of two-temperature helium thermal plasmas

NASA Astrophysics Data System (ADS)

Guo, Xiaoxue; Murphy, Anthony B.; Li, Xingwen

2017-03-01

Helium thermal plasmas are in widespread use in arc welding and many other industrial applications. Simulation of these processes relies on accurate plasma property data, such as plasma composition, thermodynamic properties and transport coefficients. Departures from LTE (local thermodynamic equilibrium) generally occur in some regions of helium plasmas. In this paper, properties are calculated allowing for different values of the electron temperature, T e, and heavy-species temperature, T h, at atmospheric pressure from 300 K to 30 000 K. The plasma composition is first calculated using the mass action law, and the two-temperature thermodynamic properties are then derived. The viscosity, diffusion coefficients, electrical conductivity and thermal conductivity of the two-temperature helium thermal plasma are obtained using a recently-developed method that retains coupling between electrons and heavy species by including the electron-heavy-species collision term in the heavy-species Boltzmann equation. It is shown that the viscosity and the diffusion coefficients strongly depend on non-equilibrium ratio θ (θ ={{T}\\text{e}}/{{T}\\text{h}} ), through the plasma composition and the collision integrals. The electrical conductivity, which depends on the electron number density and ordinary diffusion coefficients, and the thermal conductivity have similar dependencies. The choice of definition of the Debye length is shown to affect the electrical conductivity significantly for θ  >  1. By comparing with literature data, it is shown that the coupling between electrons and heavy species has a significant influence on the electrical conductivity, but not on the viscosity. Plasma properties are tabulated in the supplementary data.

Modeling and Ab initio Calculations of Thermal Transport in Si-Based Clathrates and Solar Perovskites

NASA Astrophysics Data System (ADS)

He, Yuping

2015-03-01

We present calculations of the thermal transport coefficients of Si-based clathrates and solar perovskites, as obtained from ab initio calculations and models, where all input parameters derived from first principles. We elucidated the physical mechanisms responsible for the measured low thermal conductivity in Si-based clatherates and predicted their electronic properties and mobilities, which were later confirmed experimentally. We also predicted that by appropriately tuning the carrier concentration, the thermoelectric figure of merit of Sn and Pb based perovskites may reach values ranging between 1 and 2, which could possibly be further increased by optimizing the lattice thermal conductivity through engineering perovskite superlattices. Work done in collaboration with Prof. G. Galli, and supported by DOE/BES Grant No. DE-FG0206ER46262.

Calculation of effective transport properties of partially saturated gas diffusion layers

NASA Astrophysics Data System (ADS)

Bednarek, Tomasz; Tsotridis, Georgios

2017-02-01

A large number of currently available Computational Fluid Dynamics numerical models of Polymer Electrolyte Membrane Fuel Cells (PEMFC) are based on the assumption that porous structures are mainly considered as thin and homogenous layers, hence the mass transport equations in structures such as Gas Diffusion Layers (GDL) are usually modelled according to the Darcy assumptions. Application of homogenous models implies that the effects of porous structures are taken into consideration via the effective transport properties of porosity, tortuosity, permeability (or flow resistance), diffusivity, electric and thermal conductivity. Therefore, reliable values of those effective properties of GDL play a significant role for PEMFC modelling when employing Computational Fluid Dynamics, since these parameters are required as input values for performing the numerical calculations. The objective of the current study is to calculate the effective transport properties of GDL, namely gas permeability, diffusivity and thermal conductivity, as a function of liquid water saturation by using the Lattice-Boltzmann approach. The study proposes a method of uniform water impregnation of the GDL based on the "Fine-Mist" assumption by taking into account the surface tension of water droplets and the actual shape of GDL pores.

Ab initio calculations of the structural, electronic, thermodynamic and thermal properties of BaSe1-x Te x alloys

NASA Astrophysics Data System (ADS)

Drablia, S.; Boukhris, N.; Boulechfar, R.; Meradji, H.; Ghemid, S.; Ahmed, R.; Omran, S. Bin; El Haj Hassan, F.; Khenata, R.

2017-10-01

The alkaline earth metal chalcogenides are being intensively investigated because of their advanced technological applications, for example in photoluminescent devices. In this study, the structural, electronic, thermodynamic and thermal properties of the BaSe1-x Te x alloys at alloying composition x = 0, 0.25, 0.50, 0.75 and 1 are investigated. The full potential linearized augmented plane wave plus local orbital method designed within the density functional theory was used to perform the total energy calculations. In this research work the effect of the composition on the results of the parameters and bulk modulus as well as on the band gap energy is analyzed. From our results, we found a deviation of the obtained results for the lattice constants from Vegard’s law as well as a deviation of the value of the bulk modulus from the linear concentration dependence. We also carried out a microscopic analysis of the origin of the band gap energy bowing parameter. Furthermore, the thermodynamic stability of the considered alloys was explored through the measurement of the miscibility critical temperature. The quasi-harmonic Debye model, as implemented in the Gibbs code, was used to predict the thermal properties of the BaSe1-x Te x alloys, and these investigations comprise our first theoretical predictions concerning the BaSe1-x Te x alloys.

Thermal Properties Measurement Report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Carmack, Jon; Braase, Lori; Papesch, Cynthia

2015-08-01

The Thermal Properties Measurement Report summarizes the research, development, installation, and initial use of significant experimental thermal property characterization capabilities at the INL in FY 2015. These new capabilities were used to characterize a U 3Si 2 (candidate Accident Tolerant) fuel sample fabricated at the INL. The ability to perform measurements at various length scales is important and provides additional data that is not currently in the literature. However, the real value of the data will be in accomplishing a phenomenological understanding of the thermal conductivity in fuels and the ties to predictive modeling. Thus, the MARMOT advanced modeling andmore » 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).« less

Linear analysis using secants for materials with temperature dependent nonlinear elastic modulus and thermal expansion properties

NASA Astrophysics Data System (ADS)

Pepi, John W.

2017-08-01

Thermally induced stress is readily calculated for linear elastic material properties using Hooke's law in which, for situations where expansion is constrained, stress is proportional to the product of the material elastic modulus and its thermal strain. When material behavior is nonlinear, one needs to make use of nonlinear theory. However, we can avoid that complexity in some situations. For situations in which both elastic modulus and coefficient of thermal expansion vary with temperature, solutions can be formulated using secant properties. A theoretical approach is thus presented to calculate stresses for nonlinear, neo-Hookean, materials. This is important for high acuity optical systems undergoing large temperature extremes.

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.

Experimental Investigation on Thermal Physical Properties of an Advanced Polyester Material

NASA Astrophysics Data System (ADS)

Guangfa, Gao; Shujie, Yuan; Ruiyuan, Huang; Yongchi, Li

Polyester materials were applied widely in aircraft and space vehicles engineering. Aimed to an advanced polyester material, a series of experiments for thermal physical properties of this material were conducted, and the corresponding performance curves were obtained through statistic analyzing. The experimental results showed good consistency. And then the thermal physical parameters such as thermal expansion coefficient, engineering specific heat and sublimation heat were solved and calculated. This investigation provides an important foundation for the further research on the heat resistance and thermodynamic performance of this material.

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...

Effect of tumor properties on energy absorption, temperature mapping, and thermal dose in 13.56-MHz radiofrequency hyperthermia.

PubMed

Prasad, Bibin; Kim, Subin; Cho, Woong; Kim, Suzy; Kim, Jung Kyung

2018-05-01

Computational techniques can enhance personalized hyperthermia-treatment planning by calculating tissue energy absorption and temperature distribution. This study determined the effect of tumor properties on energy absorption, temperature mapping, and thermal dose distribution in mild radiofrequency hyperthermia using a mouse xenograft model. We used a capacitive-heating radiofrequency hyperthermia system with an operating frequency of 13.56 MHz for in vivo mouse experiments and performed simulations on a computed tomography mouse model. Additionally, we measured the dielectric properties of the tumors and considered temperature dependence for thermal properties, metabolic heat generation, and perfusion. Our results showed that dielectric property variations were more dominant than thermal properties and other parameters, and that the measured dielectric properties provided improved temperature-mapping results relative to the property values taken from previous study. Furthermore, consideration of temperature dependency in the bio heat-transfer model allowed elucidation of precise thermal-dose calculations. These results suggested that this method might contribute to effective thermoradiotherapy planning in clinics. Copyright © 2018 Elsevier Ltd. All rights reserved.

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.

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.

Vibrational and thermal properties of β-HMX and TATB from dispersion corrected density functional theory

NASA Astrophysics Data System (ADS)

Landerville, Aaron C.; Oleynik, Ivan I.

2017-01-01

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 pressure-dependent crystal structure and the hydrostatic equation of state are followed by frozen-phonon calculations of their respective vibration spectra at each pressure. These are then used under the quasi-harmonic approximation to obtain zero-point and thermal free energy contributions to the pressure, resulting in pressure-volume-temperature (PVT) EOS for each material that are in excellent agreement with experiment. Heat capacities, and coefficients of thermal expansion as functions of temperature are also calculated and compared with experiment.

Thermal properties of zirconium diboride -- transition metal boride solid solutions

NASA Astrophysics Data System (ADS)

McClane, Devon Lee

This research focuses on the thermal properties of zirconium diboride (ZrB2) based ceramics. The overall goal was to improve the understanding of how different transition metal (TM) additives influence thermal transport in ZrB2. To achieve this, ZrB2 with 0.5 wt% carbon, and 3 mol% of individual transition metal borides, was densified by hot-press sintering. The transition metals that were investigated were: Y, Ti, Hf, V, Nb, Ta, Cr, Mo, W, and Re. The room temperature thermal diffusivities of the compositions ranged from 0.331 cm2/s for nominally pure ZrB2 to 0.105 cm2/s for (Zr,Cr)B2 and converged around 0.155cm2/s at higher temperatures for all compositions. Thermal conductivities were calculated from the diffusivities, using temperature-dependent values for density and heat capacity. The electron contribution to thermal conductivity was calculated from measured electrical resistivity according to the Wiedemann-Franz law. The phonon contribution to thermal conductivity was calculated by subtracting the electron contribution from the total thermal conductivity. Rietveld refinement of x-ray diffraction data was used to determine the lattice parameters of the compositions. The decrease in thermal conductivity for individual additives correlated directly to the metallic radius of the additive. Additional strain appeared to exist for additives when the stable TM boride for that metal had different crystal symmetries than ZrB2. This research provided insight into how additives and impurities affect thermal transport in ZrB2. The research potentially offers a basis for future modeling of thermal conductivity in ultra-high temperature ceramics based on the correlation between metallic radius and the decrease in thermal conductivity.

Thermoelectric properties and thermal stability of layered chalcogenides, TlScQ2, Q = Se, Te.

PubMed

Aswathy, Vijayakumar Sajitha; Sankar, Cheriyedath Raj; Varma, Manoj Raama; Assoud, Abdeljalil; Bieringer, Mario; Kleinke, Holger

2017-12-12

A few thallium based layered chalcogenides of α-NaFeO 2 structure-type are known for their excellent thermoelectric properties and interesting topological insulator nature. TlScQ 2 belongs to this structural category. In the present work, we have studied the electronic structure, electrical and thermal transport properties and thermal stability of the title compounds within the temperature range 2-600 K. Density functional theory (DFT) predicts a metallic nature for TlScTe 2 and a semiconducting nature for TlScSe 2 . DFT calculations also show significant lowering of energies of frontier bands upon inclusion of spin-orbit coupling contribution in the calculation. The electronic structure also shows the simultaneous occurrence of holes and electron pockets for the telluride. Experiments reveal that the telluride shows a semi-metallic behaviour whereas the selenide is a semiconductor. The thermoelectric properties for both the materials were also investigated. Both these materials possess very low thermal conductivity which is an attractive feature for thermoelectrics. However, they lack thermal stability and decompose upon warming above room temperature, as evidenced from high temperature powder X-ray diffraction and thermal analysis.

A low-parametric state equation for calculating the thermodynamic properties of substances in liquid and gaseous state

NASA Astrophysics Data System (ADS)

Kaplun, A. B.; Meshalkin, A. B.

2013-08-01

Using methods and approaches developed by the authors, a new low-parametric state equation for describing the thermal properties of normal substances is obtained that allows us to describe the thermal properties of gases, liquids, and fluids over a range of densities from the ideal gas state to the triple point, except for a critical region, with a high degree of accuracy close to that of an experiment. The caloric properties and speed of sound are calculated for argon, nitrogen, and carbon dioxide without using any caloric data except for the enthalpy of an ideal gas. It is established that the calculated values of enthalpy, heat capacity, the speed of speed of sound, etc., are in good agreement with the experimental (reliably tabulated) data.

Nonequilibrium generalised Langevin equation for the calculation of heat transport properties in model 1D atomic chains coupled to two 3D thermal baths.

PubMed

Ness, H; Stella, L; Lorenz, C D; Kantorovich, L

2017-04-28

We use a generalised Langevin equation scheme to study the thermal transport of low dimensional systems. In this approach, the central classical region is connected to two realistic thermal baths kept at two different temperatures [H. Ness et al., Phys. Rev. B 93, 174303 (2016)]. We consider model Al systems, i.e., one-dimensional atomic chains connected to three-dimensional baths. The thermal transport properties are studied as a function of the chain length N and the temperature difference ΔT between the baths. We calculate the transport properties both in the linear response regime and in the non-linear regime. Two different laws are obtained for the linear conductance versus the length of the chains. For large temperatures (T≳500 K) and temperature differences (ΔT≳500 K), the chains, with N>18 atoms, present a diffusive transport regime with the presence of a temperature gradient across the system. For lower temperatures (T≲500 K) and temperature differences (ΔT≲400 K), a regime similar to the ballistic regime is observed. Such a ballistic-like regime is also obtained for shorter chains (N≤15). Our detailed analysis suggests that the behaviour at higher temperatures and temperature differences is mainly due to anharmonic effects within the long chains.

Thermodynamic and mechanical properties of TiC from ab initio calculation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dang, D. Y.; Fan, J. L.; Gong, H. R., E-mail: gonghr@csu.edu.cn

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,more » 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.« less

Internet calculations of thermodynamic properties of substances: Some problems and results

NASA Astrophysics Data System (ADS)

Ustyuzhanin, E. E.; Ochkov, V. F.; Shishakov, V. V.; Rykov, S. V.

2016-11-01

Internet resources (databases, web sites and others) on thermodynamic properties R = (p,T,s,...) of technologically important substances are analyzed. These databases put online by a number of organizations (the Joint Institute for High Temperatures of the Russian Academy of Sciences, Standartinform, the National Institute of Standards and Technology USA, the Institute for Thermal Physics of the Siberian Branch of the Russian Academy of Sciences, etc) are investigated. Software codes are elaborated in the work in forms of “client functions” those have such characteristics: (i) they are placed on a remote server, (ii) they serve as open interactive Internet resources. A client can use them for a calculation of R properties of substances. “Complex client functions” are considered. They are focused on sharing (i) software codes elaborated to design of power plants (PP) and (ii) client functions those can calculate R properties of working fluids for PP.

Thermal expansion and specific heat of Cr2TeO6 and Fe2TeO6 by first principles calculations

NASA Astrophysics Data System (ADS)

Mishra, Vinayak

2018-05-01

Cr2TeO6 and Fe2TeO6 crystallize in tetragonal structure. These compounds are formed in nuclear reactors. Therefore, study of thermal expansion of these compounds is important. In this paper, using WIEN2k code we have calculated the volume dependent total energies E(V) of these materials at zero kelvin. Subsequently, we have applied the quasi harmonic approximation, in order to include the thermal effects. Using our calculations, we have predicted the thermal expansion and specific heat at high temperatures. The calculated properties for Fe2TeO6 are in very good agreement with the reported experimental results.

TOPAZ2D heat transfer code users manual and thermal property data base

DOE Office of Scientific and Technical Information (OSTI.GOV)

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 dependentmore » 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.« less

Structural, electronic, and thermodynamic properties of curium dioxide: Density functional theory calculations

NASA Astrophysics Data System (ADS)

Hou, Ling; Li, Wei-Dong; Wang, Fangwei; Eriksson, Olle; Wang, Bao-Tian

2017-12-01

We present a systematic investigation of the structural, magnetic, electronic, mechanical, and thermodynamic properties of CmO2 with the local density approximation (LDA)+U and the generalized gradient approximation (GGA)+U approaches. The strong Coulomb repulsion and the spin-orbit coupling (SOC) effects on the lattice structures, electronic density of states, and band gaps are carefully studied, and compared with other A O2 (A =U , Np, Pu, and Am). The ferromagnetic configuration with half-metallic character is predicted to be energetically stable while a charge-transfer semiconductor is predicted for the antiferromagnetic configuration. The elastic constants and phonon spectra show that the fluorite structure is mechanically and dynamically stable. Based on the first-principles phonon density of states, the lattice vibrational energy is calculated using the quasiharmonic approximation. Then, the Gibbs free energy, thermal expansion coefficient, specific heat, and entropy are obtained and compared with experimental data. The mode Grüneisen parameters are presented to analyze the anharmonic properties. The Slack relation is applied to obtain the lattice thermal conductivity in temperature range of 300-1600 K. The phonon group velocities are also calculated to investigate the heat transfer. For all these properties, if available, we compare the results of CmO2 with other A O2 .

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. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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.

Thermoelectric properties of rocksalt ZnO from first-principles calculations

DOE PAGES

Alvarado, Andrew; Attapattu, Jeevake; Zhang, Yi; ...

2015-10-22

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 itsmore » 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. Lastly, these results establish RS ZnO as a promising material for thermoelectric devices designed to operate at temperatures desirable for many heat recovery applications.« less

High-Temperature and High-Pressure Study of Electronic and Thermal Properties of PbTaO3 and SnAlO3 Metal Perovskites by Density Functional Theory Calculations

NASA Astrophysics Data System (ADS)

Khandy, Shakeel Ahmad; Islam, Ishtihadah; Ganai, Zahid Saleem; Gupta, Dinesh C.; Parrey, Khursheed Ahmad

2018-01-01

First principles calculations on the thermodynamic properties of PbTaO3 and SnAlO3 in a temperature range from 0 K to 800 K and pressure range from 0 GPa to 30 GPa have been carried out within the framework of density functional theory (DFT). The band structures of these oxides at different pressures display an increase in metallic character with a concomitant decrease in lattice constants, while the bulk modulus increases with increasing pressure. The thermal concert of these materials has been analyzed in terms of the temperature and pressure variation in Debye temperature, thermal expansion, entropy, and the Grüneisen parameter. Debye temperatures have been calculated from the elastic parameters as well as the quasi-harmonic Debye model, which are 339.07 GPa for PbTaO3 and 714.36 GPa for SnAlO3.

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.

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.

Thermal properties of alkali-activated aluminosilicates

NASA Astrophysics Data System (ADS)

Florian, Pavel; Valentova, Katerina; Fiala, Lukas; Zmeskal, Oldrich

2017-07-01

The paper is focused on measurements and evaluation of thermal properties of alkali-activated aluminosilicates (AAA) with various carbon admixtures. Such composites consisting of blast-furnace slag, quartz sand, water glass as alkali activator and small amount of electrically conductive carbon admixture exhibit better electric and thermal properties than the reference material. Such enhancement opens up new practical applications, such as designing of snow-melting, de-icing or self-sensing systems that do not need any external sensors to detect current condition of building material. Thermal properties of the studied materials were measured by the step-wise transient method and mutually compared.

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

PubMed

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

2014-08-01

The analysis of the surface energy budget (SEB) yields insights into soil-atmosphere interactions and local climates, while the analysis of the thermal inertia ( I ) of shallow subsurfaces provides context for evaluating geological features. Mars orbital data have been used to determine thermal inertias at horizontal scales of ∼10 4  m 2 to ∼10 7  m 2 . Here we use measurements of ground temperature and atmospheric variables by Curiosity to calculate thermal inertias at Gale Crater at horizontal scales of ∼10 2  m 2 . 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.

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

Experimental methods of determining thermal properties of granite

USDA-ARS?s Scientific Manuscript database

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...

Structural stability, elastic and thermodynamic properties of Au-Cu alloys from first-principles calculations

NASA Astrophysics Data System (ADS)

Kong, Ge-Xing; Ma, Xiao-Juan; Liu, Qi-Jun; Li, Yong; Liu, Zheng-Tang

2018-03-01

Using first-principles calculations method based on density functional theory (DFT) with the Perdew-Burke-Ernzerhof (PBE) implementation of the generalized gradient approximation (GGA), we investigate the structural, elastic and thermodynamic properties of gold-copper intermetallic compounds (Au-Cu ICs). The calculated lattice parameters are in excellent agreement with experimental data. The elastic constants show that all the investigated Au-Cu alloys are mechanically stable. Elastic properties, including the shear modulus, Young's modulus, Poisson's ratio and Pugh's indicator, of the intermetallic compounds are evaluated and discussed, with special attention to the remarkable anisotropy displayed by Au-Cu ICs. Thermodynamic and transport properties including the Debye temperature, thermal conductivity and melting point are predicted from the averaged sound velocity and elastic moduli, using semi-empirical formulas.

Thermal properties of simulated Hanford waste glasses

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rodriguez, Carmen P.; Chun, Jaehun; Crum, Jarrod V.

The Hanford Tank Waste Treatment and Immobilization Plant (WTP) will vitrify the mixed hazardous wastes generated from 45 years of plutonium production. The molten glasses will be poured into stainless steel containers or canisters and subsequently quenched for storage and disposal. Such highly energy-consuming processes require precise thermal properties of materials for appropriate facility design and operations. Key thermal properties (heat capacity, thermal diffusivity, and thermal conductivity) of representative high-level and low-activity waste glasses were studied as functions of temperature in the range of 200 to 800°C (relevant to the cooling process), implementing simultaneous differential scanning calorimetry-thermal gravimetry (DSC-TGA), Xe-flashmore » diffusivity, pycnometry, and dilatometry. The study showed that simultaneous DSC-TGA would be a reliable method to obtain heat capacity of various glasses at the temperature of interest. Accurate thermal properties from this study were shown to provide a more realistic guideline for capacity and time constraint of heat removal process, in comparison to the design basis conservative engineering estimates. The estimates, though useful for design in the absence measured physical properties, can now be supplanted and the measured thermal properties can be used in design verification activities.« less

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

Effect of Moisture Content on Thermal Properties of Porous Building Materials

NASA Astrophysics Data System (ADS)

Kočí, Václav; Vejmelková, Eva; Čáchová, Monika; Koňáková, Dana; Keppert, Martin; Maděra, Jiří; Černý, Robert

2017-02-01

The thermal conductivity and specific heat capacity of characteristic types of porous building materials are determined in the whole range of moisture content from dry to fully water-saturated state. A transient pulse technique is used in the experiments, in order to avoid the influence of moisture transport on measured data. The investigated specimens include cement composites, ceramics, plasters, and thermal insulation boards. The effect of moisture-induced changes in thermal conductivity and specific heat capacity on the energy performance of selected building envelopes containing the studied materials is then analyzed using computational modeling of coupled heat and moisture transport. The results show an increased moisture content as a substantial negative factor affecting both thermal properties of materials and energy balance of envelopes, which underlines the necessity to use moisture-dependent thermal parameters of building materials in energy-related calculations.

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.

Experimental Investigation on Thermal Physical Properties of an Advanced Glass Fiber Composite Material

NASA Astrophysics Data System (ADS)

Guangfa, Gao; Yongchi, Li; Zheng, Jing; Shujie, Yuan

Fiber reinforced composite materials were applied widely in aircraft and space vehicles engineering. Aimed to an advanced glass fiber reinforced composite material, a series of experiments for measuring thermal physical properties of this material were conducted, and the corresponding performance curves were obtained through statistic analyzing. The experimental results showed good consistency. And then the thermal physical parameters such as thermal expansion coefficient, engineering specific heat and sublimation heat were solved and calculated. This investigation provides an important foundation for the further research on the heat resistance and thermodynamic performance of this material.

First principles calculations of thermal conductivity with out of equilibrium molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Puligheddu, Marcello; Gygi, Francois; Galli, Giulia

The prediction of the thermal properties of solids and liquids is central to numerous problems in condensed matter physics and materials science, including the study of thermal management of opto-electronic and energy conversion devices. We present a method to compute the thermal conductivity of solids by performing ab initio molecular dynamics at non equilibrium conditions. Our formulation is based on a generalization of the approach to equilibrium technique, using sinusoidal temperature gradients, and it only requires calculations of first principles trajectories and atomic forces. We discuss results and computational requirements for a representative, simple oxide, MgO, and compare with experiments and data obtained with classical potentials. This work was supported by MICCoM as part of the Computational Materials Science Program funded by the U.S. Department of Energy (DOE), Office of Science , Basic Energy Sciences (BES), Materials Sciences and Engineering Division under Grant DOE/BES 5J-30.

Structural, optical, and thermal properties of MAX-phase Cr2AlB2

NASA Astrophysics Data System (ADS)

Li, Xiao-Hong; Cui, Hong-Ling; Zhang, Rui-Zhou

2018-04-01

First-principles calculations of the structural, optical, and thermal properties of Cr2AlB2 are performed using the pseudopotential plane-wave method within the generalized gradient approximation (GGA). Calculation of the elastic constant and phonon dispersion indicates that Cr2AlB2 is mechanically and thermodynamically stable. Analysis of the band structure and density of states indicates that Cr2AlB2 is metallic. The thermal properties under increasing temperature and pressure are investigated using the quasi-harmonic Debye model. The results show that anharmonic effects on Cr2AlB2 are important at low temperature and high pressure. The calculated equilibrium primitive cell volume is 95.91 Å3 at T = 300 K, P = 0 GPa. The ability of Cr2AlB2 to resist volume changes becomes weaker with increasing temperature and stronger with increasing pressure. Analysis of optical properties of Cr2AlB2 shows that the static dielectric function of Cr2AlB2 is 53.1, and the refractive index n 0 is 7.3. If the incident light has a frequency exceeding 16.09 eV, which is the plasma frequency of Cr2AlB2, Cr2AlB2 changes from metallic to dielectric material.

First principles study on structural, lattice dynamical and thermal properties of BaCeO3

NASA Astrophysics Data System (ADS)

Zhang, Qingping; Ding, Jinwen; He, Min

2017-09-01

BaCeO3 exhibits impressive application potentials on solid oxide fuel cell electrolyte, hydrogen separation membrane and photocatalyst, owing to its unique ionic and electronic properties. In this article, the electronic structures, phonon spectra and thermal properties of BaCeO3 in orthorhombic, rhombohedral and cubic phases are investigated based on density functional theory. Comparisons with reported experimental results are also presented. The calculation shows that orthorhombic structure is both energetically and dynamically stable under ground state, which is supported by the experiment. Moreover, charge transfer between cations and anions accompanied with phase transition is observed, which is responsible for the softened phonon modes in rhombohedral and cubic phases. Besides, thermal properties are discussed. Oxygen atoms contribute most to the specific heat. The calculated entropy and specific heat at constant pressure fit well with the experimental ones within the measured temperature range.

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

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 developmentmore » 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.« less

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.

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.

Growth and anisotropic thermal properties of biaxial Ho:YAlO3 crystal

NASA Astrophysics Data System (ADS)

Dong, Qin; Zhao, Guangjun; Chen, Jianyu; Ding, Yuchong; Zhao, Chengchun

2010-07-01

Ho:YAlO3 (YAP) crystal with large size and good optical quality has been grown by the Czochralski method. Thermal properties of the as-grown Ho:YAP crystal have been investigated by measuring the temperature-dependent, anisotropic thermal expansion, specific heat, thermal diffusion, and thermal conductivity. The results show that Ho:YAP crystal possesses a large anisotropic thermal expansion and good thermal conductivity. The calculated average thermal expansion coefficients along a, b, and c axis are αa=9.18×10-6/K, αb=1.94×10-6/K, and αc=7.61×10-6/K from 293.15 to 770.15 K. The thermal conductivities along a, b, and c axis are up to 11.6, 9.9, and 12.3 W m-1 K-1 at 298.15 K. Compared with Ho: Y3Al5O12 (YAG), Ho:YAP crystal has a larger thermal conductivity along a axis from 298.15 to 568.15 K.

Development of MATLAB Scripts for the Calculation of Thermal Manikin Regional Resistance Values

DTIC Science & Technology

2016-01-01

CALCULATION OF THERMAL MANIKIN REGIONAL RESISTANCE VALUES DISCLAIMER The opinions or assertions contained herein are the private views of the...USARIEM TECHNICAL NOTE TN16-1 DEVELOPMENT OF MATLAB® SCRIPTS FOR THE CALCULATION OF THERMAL MANIKIN REGIONAL RESISTANCE VALUES...performed by thermal manikin and modeling personnel. Steps to operate the scripts as well as the underlying calculations are outlined in detail

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

NASA Astrophysics Data System (ADS)

Nagabalasubramanian, P. B.; Periandy, S.; Karabacak, Mehmet; Govindarajan, M.

2015-06-01

The solid phase FT-IR and FT-Raman spectra of 4-vinylcyclohexene (abbreviated as 4-VCH) have been recorded in the region 4000-100 cm-1. The optimized molecular geometry and vibrational frequencies of the fundamental modes of 4-VCH have been precisely assigned and analyzed with the aid of structure optimizations and normal coordinate force field calculations based on density functional theory (DFT) method at 6-311++G(d,p) level basis set. The theoretical frequencies were properly scaled and compared with experimentally obtained FT-IR and FT-Raman spectra. Also, the effect due the substitution of vinyl group on the ring vibrational frequencies was analyzed and a detailed interpretation of the vibrational spectra of this compound has been made on the basis of the calculated total energy distribution (TED). The time dependent DFT (TD-DFT) method was employed to predict its electronic properties, such as electronic transitions by UV-Visible analysis, HOMO and LUMO energies, molecular electrostatic potential (MEP) and various global reactivity and selectivity descriptors (chemical hardness, chemical potential, softness, electrophilicity index). Stability of the molecule arising from hyper conjugative interaction, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. Atomic charges obtained by Mulliken population analysis and NBO analysis are compared. Thermodynamic properties (heat capacity, entropy and enthalpy) of the title compound at different temperatures are also calculated.

Determination of thermal physical properties of alkali fluoride/carbonate eutectic molten salt

NASA Astrophysics Data System (ADS)

An, Xue-Hui; Cheng, Jin-Hui; Su, Tao; Zhang, Peng

2017-06-01

Molten salts used in high temperatures are more and more interested in the CSP for higher energy conversion efficiency. Thermal physical properties are the basic engineering data of thermal hydraulic calculation and safety analysis. Therefore, the thermophysical performances involving density, specific heat capacity, viscosity and thermal conductivity of FLiNaK, (LiNaK)2CO3 and LiF(NaK)2CO3 molten salts are experimentally determined and through comparison the general rules can be summarized. Density measurement was performed on the basis of Archimedes theory; specific heat capacity was measured using the DSC technique; viscosity was tested based on the rotating method; and the thermal conductivity was gained by laser flash method with combination of the density, specific heat capacity and thermal diffusivity through a formula. Finally, the energy storage capacity and figures of merit are calculated to evaluate their feasibility as TES and HFT media. The results show that FLiNaK has the largest energy storage capacity and best heat transfer performance, LiF(NaK)2CO3 is secondary, and (LiNaK)2CO3 has the smallest.

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.

Thermal transport properties of bulk and monolayer MoS2: an ab-initio approach

NASA Astrophysics Data System (ADS)

Bano, Amreen; Khare, Preeti; Gaur, N. K.

2017-05-01

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). 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 accurately. The quasi harmonic thermal properties of bulk and monolayer of MoS2 has been computed with ab initio periodic simulations based of density functional theory (DFT). The temperature dependence of bulk modulus, specific heat, thermal expansion and gruneisen parameter have been calculated in our work within the temperature range of 0K to 900K with projected augmented wave (PAW) method using generalized gradient approximation (GGA). Our results show that the optimized lattice parameters are in good agreement with the earlier reported works and also for thermoelastic parameter, i.e. isothermal bulk modulus (B) at 0K indicates that monolayer MoS2 (48.5 GPa)is more compressible than the bulk structure (159.23 GPa). The thermal expansion of monolayer structure is slightly less than the bulk. Similarly, other parameters like heat capacity and gruneisen parameter shows different nature which is due to the confinement of 3 dimensional structure to 2 dimension (2D) for improving its transport characteristics.

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.

A distinct correlation between the vibrational and thermal transport properties of group VA monolayer crystals.

PubMed

Kocabaş, Tuğbey; Çakır, Deniz; Gülseren, Oğuz; Ay, Feridun; Kosku Perkgöz, Nihan; Sevik, Cem

2018-04-26

The investigation of thermal transport properties of novel two-dimensional materials is crucially important in order to assess their potential to be used in future technological applications, such as thermoelectric power generation. In this respect, the lattice thermal transport properties of the monolayer structures of group VA elements (P, As, Sb, Bi, PAs, PSb, PBi, AsSb, AsBi, SbBi, P3As1, P3Sb1, P1As3, and As3Sb1) with a black phosphorus like puckered structure were systematically investigated by first-principles calculations and an iterative solution of the phonon Boltzmann transport equation. Phosphorene was found to have the highest lattice thermal conductivity, κ, due to its low average atomic mass and strong interatomic bonding character. As a matter of course, anisotropic κ was obtained for all the considered materials, owing to anisotropy in frequency values and phonon group velocities calculated for these structures. However, the determined linear correlation between the anisotropy in the κ values of P, As, and Sb is significant. The results corresponding to the studied compound structures clearly point out that thermal (electronic) conductivity of pristine monolayers might be suppressed (improved) by alloying them with the same group elements. For instance, the room temperature κ of PBi along the armchair direction was predicted to be as low as 1.5 W m-1 K-1, whereas that of P was predicted to be 21 W m-1 K-1. In spite of the apparent differences in structural and vibrational properties, we peculiarly revealed an intriguing correlation between the κ values of all the considered materials as κ = c1 + c2/m2, in particular along the zigzag direction. Furthermore, our calculations on compound structures clearly showed that the thermoelectric potential of these materials can be improved by suppressing their thermal properties. The presence of ultra-low κ values and high electrical conductivity (especially along the armchair direction) makes this

Optimised Iteration in Coupled Monte Carlo - Thermal-Hydraulics Calculations

NASA Astrophysics Data System (ADS)

Hoogenboom, J. Eduard; Dufek, Jan

2014-06-01

This paper describes an optimised iteration scheme for the number of neutron histories and the relaxation factor in successive iterations of coupled Monte Carlo and thermal-hydraulic reactor calculations based on the stochastic iteration method. The scheme results in an increasing number of neutron histories for the Monte Carlo calculation in successive iteration steps and a decreasing relaxation factor for the spatial power distribution to be used as input to the thermal-hydraulics calculation. The theoretical basis is discussed in detail and practical consequences of the scheme are shown, among which a nearly linear increase per iteration of the number of cycles in the Monte Carlo calculation. The scheme is demonstrated for a full PWR type fuel assembly. Results are shown for the axial power distribution during several iteration steps. A few alternative iteration method are also tested and it is concluded that the presented iteration method is near optimal.

Relativistic calculations of atomic properties

NASA Astrophysics Data System (ADS)

Kaur, Jasmeet; Sahoo, B. K.; Arora, Bindiya

2017-04-01

Singly charged ions are engaging candidates in many areas of Physics. They are especially important in astrophysics for evaluating the radiative properties of stellar objects, in optical frequency standards and for fundamental physics studies such as searches for permanent electric dipole moments and atomic parity violation. Interpretation of these experiments often requires a knowledge of their transition wavelengths and electric dipole amplitudes. In this work, we discuss the calculation of various properties of alkaline earth ions. The relativistic all-order SD method in which all single and double excitations of the Dirac-Fock wave function are included, is used to calculate these atomic properties. We use this method for evaluation of electric dipole matrix elements of alkaline earth ions. Combination of these matrix elements with experimental energies allow to obtain the polarizabilities of ground and excited states of ions. We discuss the applications of estimated polarizabiities as a function of imaginary frequencies in the calculations of long-range atom-ion interactions. We have also located the magic wavelengths for nS1 / 2 - nD3 / 2 , 5 / 2 transitions of alkaline earth ions. These calculated properties will be highly valuable to atomic and astrophysics community. UGC-BSR Grant No. F.7-273/2009/BSR.

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.

Experimental and computational study of electronic, electrochemical and thermal properties of quinoline phosphate

NASA Astrophysics Data System (ADS)

Ben Issa, Takoua; Ben Ali Hassine, Chedia; Ghalla, Houcine; Barhoumi, Houcine; Benhamada, Latifa

2018-06-01

In this work, the electronic behavior, charge transfer, non linear optical (NLO) properties, and thermal stability of the quinoline phosphate (QP) have been investigated. The experimental UV-Vis spectrum has been recorded in the range of 200-800 nm. Additionally, the absorption spectrum was reproduced by time-dependent density functional theory (TD-DFT) method with B3LYP functional and with empirical dispersion corrections D3BJ in combination with the 6-311+G(d,p) basis set. The electronic properties such as HOMO-LUMO energy gap and chemical reactivity have been calculated. The electrochemical characterization of the title compound is investigated using cyclic voltammetry and impedance spectroscopy methods. Finally, the thermal stability of the QP is discussed in term of differential scanning calorimetry (DSC) measurement, which showed that QP compound is thermally stable up to 150 °C.

Thermoelectric properties of AgSbTe₂ from first-principles calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rezaei, Nafiseh; Akbarzadeh, Hadi; Hashemifar, S. Javad, E-mail: hashemifar@cc.iut.ac.ir

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 Seebeckmore » 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.« less

Synchronous infrared imaging methods to characterize thermal properties of materials

NASA Astrophysics Data System (ADS)

Ouyang, Zhong

1999-11-01

A fundamental thermal property of a material is its thermal conductivity. The current state-of-the art for measurement of thermal conductivity is inadequate, especially in the case of composite materials. This dissertation addresses the need for a rapid and accurate measurement of thermal conductivity that can provide values for three orthogonal directions in a single measurement. The theoretical approach is based on three-dimensional thermal wave propagation and scattering treatments that have been developed earlier at Wayne State University. The experimental approach makes use of a state-of-the-art focal-plane-array infrared camera, which is used to follow the time- and spatial-progression of the planar heat pulse on both surfaces of the slab. The method has been used to determine the thermal diffusivity of six pure elemental single crystal materials (Cu, Ti, Bi, Al, Ag, Pb). The results are in good agreement (better than 1%) with the diffusivities calculated from the handbook. The diffusivities of some alloys and unidirectional graphite-fiber-reinforced-polymer composite also are determined by this method. As a byproduct of one of the experimental approaches measuring the IR radiation from the heated surface, direct evidence is obtained for the presence of a thermal wave "echo". The theory and confirming measurements in this dissertation represent its first clear confirmation. A second experimental method which is studied in this dissertation, and which may be used to characterize thermal properties of materials, is that of lock-in thermal wave imaging. In this technique, pioneered earlier at Wayne State University, a periodic heat source is applied to the surface of the material, and synchronous, phase-sensitive detection of the IR radiation from that surface is used to determine the effects of thermal wave propagation to subsurface features, and the effects of reflected thermal waves from those features on the observed IR radiation from the surface. The

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.

Investigation of Thermophysical Properties of Thermal Degraded Biodiesels

NASA Astrophysics Data System (ADS)

Regatieri, H. R.; Savi, E. L.; Lukasievicz, G. V. B.; Sehn, E.; Herculano, L. S.; Astrath, N. G. C.; Malacarne, L. C.

2018-06-01

Biofuels are an alternative to fossil fuels and can be made from many different raw materials. The use of distinct catalyst and production processes, feedstocks, and types of alcohol results in biofuels with different physical and chemical properties. Even though these diverse options for biodiesel production are considered advantageous, they may pose a setback when quality specifications are considered, since different properties are subject to different reactions during usage, storage and handling. In this work, we present a systematic characterization of biodiesels to investigate how accelerated thermal degradation affects fuel properties. Two different types of biodiesel, commercially obtained from distinct feedstocks, were tested. The thermal degradation process was performed by maintaining the temperature of the sample at 140°C under constant air flux for different times: 0 h, 3 h, 6 h, 9 h, 12 h, 24 h and 36 h. Properties such as density, viscosity, activation energy, volumetric thermal expansion coefficient, gross caloric value, acid value, infrared absorption, and temperature coefficient of the refractive index were used to study the thermal degradation of the biodiesel samples. The results show a significant difference in fuel properties before and after the thermal degradation process suggesting the formation of undesirable compounds. All the properties mentioned above were found to be useful to determine whether a biodiesel sample underwent thermal degradation. Moreover, viscosity and acid value were found to be the most sensitive characteristics to detect the thermal degradation process.

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

2017-01-01

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.

A first principles study of the electronic structure, elastic and thermal properties of UB2

NASA Astrophysics Data System (ADS)

Jossou, Ericmoore; Malakkal, Linu; Szpunar, Barbara; Oladimeji, Dotun; Szpunar, Jerzy A.

2017-07-01

Uranium diboride (UB2) has been widely deployed for refractory use and is a proposed material for Accident Tolerant Fuel (ATF) due to its high thermal conductivity. However, the applicability of UB2 towards high temperature usage in a nuclear reactor requires the need to investigate the thermomechanical properties, and recent studies have failed in highlighting applicable properties. In this work, we present an in-depth theoretical outlook of the structural and thermophysical properties of UB2, including but not limited to elastic, electronic and thermal transport properties. These calculations were performed within the framework of Density Functional Theory (DFT) + U approach, using Quantum ESPRESSO (QE) code considering the addition of Coulomb correlations on the uranium atom. The phonon spectra and elastic constant analysis show the dynamic and mechanical stability of UB2 structure respectively. The electronic structure of UB2 was investigated using full potential linear augmented plane waves plus local orbitals method (FP-LAPW+lo) as implemented in WIEN2k code. The absence of a band gap in the total and partial density of states confirms the metallic nature while the valence electron density plot reveals the presence of covalent bond between adjacent B-B atoms. We predicted the lattice thermal conductivity (kL) by solving Boltzmann Transport Equation (BTE) using ShengBTE. The second order harmonic and third-order anharmonic interatomic force constants required as input to ShengBTE was calculated using the Density-functional perturbation theory (DFPT). However, we predicted the electronic thermal conductivity (kel) using Wiedemann-Franz law as implemented in Boltztrap code. We also show that the sound velocity along 'a' and 'c' axes exhibit high anisotropy, which accounts for the anisotropic thermal conductivity of UB2.

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.

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.

Optical, electrochemical and thermal properties of Mn2+ doped CdS nanoparticles

NASA Astrophysics Data System (ADS)

Muruganandam, S.; Anbalagan, G.; Murugadoss, G.

2015-08-01

Mn2+ doped (1-5 and 10 %) CdS nanoparticles have been synthesized by the chemical precipitation method using polyvinylpyrrolidone as a capping agent. The particle size, morphology and optical properties have been studied by X-ray powder diffraction, transmission electron microscopy, UV-Visible and photoluminescence spectroscopy. Powder diffraction data have confirmed that the crystallite size is around 2-5 nm. The band gap of the nanoparticles has been calculated using UV-Visible absorption spectra. An optimum concentration, Mn2+ (3 %) has been selected by optical study. The functional groups of the capping agent have been identified by fourier transform infrared spectroscopy study. The presence of dopant (Mn2+) has been confirmed by electron paramagnetic resonance spectroscopy. Thermal properties of CdS:Mn2+ have been analyzed using thermogravimetric-differential thermal analyser. The electrochemical properties of the undoped and doped samples have been studied by cyclic voltammetry for electrode applications. In addition, magnetic properties of Mn2+ doped CdS have been studied using a vibrating sample magnetometer.

Thermal properties

Treesearch

Roger M. Rowell

2005-01-01

The traditional question at the start of a class on thermal properties of wood is, “Does wood burn?” The students have all been warmed in front of a wood-burning fire before, so they are sure the answer is yes—but since the professor asked the question, there must be some hidden trick to the obvious answer. Going with their experience, their answer is “yes, wood burns...

Thermophysical properties of lunar materials. I - Thermal radiation properties of lunar materials from the Apollo missions

NASA Technical Reports Server (NTRS)

Birkebak, R. C.

1974-01-01

The successful landings on the moon of the Apollo flights and the return of samples of lunar surface material has permitted the measurement of the thermophysical properties necessary for heat transfer calculations. The characteristics of the Apollo samples are discussed along with remote sensing results which made it possible to deduce many of the thermophysical properties of the lunar surface. Definitions considered in connection with thermal radiation measurements include the bond albedo, the geometric albedo, the normal albedo, the directional reflectance, the bidirectional reflectance, and the directional emittance. The measurement techniques make use of a directional reflectance apparatus, a bidirectional reflectance apparatus, and a spectral emittance apparatus.

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

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.

Assessment of structural, thermal, and mechanical properties of portlandite through molecular dynamics simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hajilar, Shahin, E-mail: shajilar@iastate.edu; Shafei, Behrouz, E-mail: shafei@iastate.edu

The structural, thermal, and mechanical properties of portlandite, the primary solid phase of ordinary hydrated cement paste, are investigated using the molecular dynamics method. To understand the effects of temperature on the structural properties of portlandite, the coefficients of thermal expansion of portlandite are determined in the current study and validated with what reported from the experimental tests. The atomic structure of portlandite equilibrated at various temperatures is then subjected to uniaxial tensile strains in the three orthogonal directions and the stress-strain curves are developed. Based on the obtained results, the effect of the direction of straining on the mechanicalmore » properties of portlandite is investigated in detail. Structural damage analysis is performed to reveal the failure mechanisms in different directions. The energies of the fractured surfaces are calculated in different directions and compared to those of the ideal surfaces available in the literature. The key mechanical properties, including tensile strength, Young's modulus, and fracture strain, are extracted from the stress-strain curves. The sensitivity of the obtained mechanical properties to temperature and strain rate is then explored in a systematic way. This leads to valuable information on how the structural and mechanical properties of portlandite are affected under various exposure conditions and loading rates. - Graphical abstract: Fracture mechanism of portlandite under uniaxial strain in the z-direction. - Highlights: • The structural, thermal, and mechanical properties of portlandite are investigated. • The coefficients of thermal expansion are determined. • The stress-strain relationships are studied in three orthogonal directions. • The effects of temperature and strain rate on mechanical properties are examined. • The plastic energy required for fracture in the crystalline structure is reported.« less

Optical and thermal-transport properties of an inhomogeneous d-wave superconductor.

PubMed

Atkinson, W A; Hirschfeld, P J

2002-05-06

We calculate transport properties of disordered 2D d-wave superconductors from solutions of the Bogoliubov-de Gennes equations, and show that weak localization effects give rise to a finite-frequency peak in the optical conductivity similar to that observed in experiments on disordered cuprates. At low energies, order parameter inhomogeneities induce linear and quadratic temperature dependencies in microwave and thermal conductivities respectively, and appear to drive the system towards a quasiparticle insulating phase.

Method and apparatus for implementing material thermal property measurement by flash thermal imaging

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sun, Jiangang

A method and apparatus are provided for implementing measurement of material thermal properties including measurement of thermal effusivity of a coating and/or film or a bulk material of uniform property. The test apparatus includes an infrared camera, a data acquisition and processing computer coupled to the infrared camera for acquiring and processing thermal image data, a flash lamp providing an input of heat onto the surface of a two-layer sample with an enhanced optical filter covering the flash lamp attenuating an entire infrared wavelength range with a series of thermal images is taken of the surface of the two-layer sample.

Adaptive Photothermal Emission Analysis Techniques for Robust Thermal Property Measurements of Thermal Barrier Coatings

NASA Astrophysics Data System (ADS)

Valdes, Raymond

The characterization of thermal barrier coating (TBC) systems is increasingly important because they enable gas turbine engines to operate at high temperatures and efficiency. Phase of photothermal emission analysis (PopTea) has been developed to analyze the thermal behavior of the ceramic top-coat of TBCs, as a nondestructive and noncontact method for measuring thermal diffusivity and thermal conductivity. Most TBC allocations are on actively-cooled high temperature turbine blades, which makes it difficult to precisely model heat transfer in the metallic subsystem. This reduces the ability of rote thermal modeling to reflect the actual physical conditions of the system and can lead to higher uncertainty in measured thermal properties. This dissertation investigates fundamental issues underpinning robust thermal property measurements that are adaptive to non-specific, complex, and evolving system characteristics using the PopTea method. A generic and adaptive subsystem PopTea thermal model was developed to account for complex geometry beyond a well-defined coating and substrate system. Without a priori knowledge of the subsystem characteristics, two different measurement techniques were implemented using the subsystem model. In the first technique, the properties of the subsystem were resolved as part of the PopTea parameter estimation algorithm; and, the second technique independently resolved the subsystem properties using a differential "bare" subsystem. The confidence in thermal properties measured using the generic subsystem model is similar to that from a standard PopTea measurement on a "well-defined" TBC system. Non-systematic bias-error on experimental observations in PopTea measurements due to generic thermal model discrepancies was also mitigated using a regression-based sensitivity analysis. The sensitivity analysis reported measurement uncertainty and was developed into a data reduction method to filter out these "erroneous" observations. It was found

Systematic investigation of structural, electronic, optical and thermal properties of ternary MoAlB; an ab initio approach

NASA Astrophysics Data System (ADS)

Rajpoot, Priyanka; Rastogi, Anugya; Verma, U. P.

2018-02-01

Structural, electronic, optical and thermal properties of molybdenum aluminum boride (MoAlB) have been analyzed systematically using the full potential linearized augmented plane wave method based on density functional theory at ambient condition as well as high pressure and high temperature. Density of states and band structure calculation reflect the metallic character of MoAlB. In addition to this, the electron charge density calculation reveals the strong covalent bonding, in between ‘B’ atoms as well as ‘Mo’ and ‘B’ atoms. Optical parameters exhibit anisotropic nature and MoAlB become transparent in ultraviolet region for the radiation of energy above 25 eV. The thermal properties were investigated by using the quasi-harmonic Debye model at high temperature and high pressure.

StreamThermal: A software package for calculating thermal metrics from stream temperature data

USGS Publications Warehouse

Tsang, Yin-Phan; Infante, Dana M.; Stewart, Jana S.; Wang, Lizhu; Tingly, Ralph; Thornbrugh, Darren; Cooper, Arthur; Wesley, Daniel

2016-01-01

Improving quality and better availability of continuous stream temperature data allows natural resource managers, particularly in fisheries, to understand associations between different characteristics of stream thermal regimes and stream fishes. However, there is no convenient tool to efficiently characterize multiple metrics reflecting stream thermal regimes with the increasing amount of data. This article describes a software program packaged as a library in R to facilitate this process. With this freely-available package, users will be able to quickly summarize metrics that describe five categories of stream thermal regimes: magnitude, variability, frequency, timing, and rate of change. The installation and usage instruction of this package, the definition of calculated thermal metrics, as well as the output format from the package are described, along with an application showing the utility for multiple metrics. We believe this package can be widely utilized by interested stakeholders and greatly assist more studies in fisheries.

Nano-Localized Thermal Analysis and Mapping of Surface and Sub-Surface Thermal Properties Using Scanning Thermal Microscopy (SThM).

PubMed

Pereira, Maria J; Amaral, Joao S; Silva, Nuno J O; Amaral, Vitor S

2016-12-01

Determining and acting on thermo-physical properties at the nanoscale is essential for understanding/managing heat distribution in micro/nanostructured materials and miniaturized devices. Adequate thermal nano-characterization techniques are required to address thermal issues compromising device performance. Scanning thermal microscopy (SThM) is a probing and acting technique based on atomic force microscopy using a nano-probe designed to act as a thermometer and resistive heater, achieving high spatial resolution. Enabling direct observation and mapping of thermal properties such as thermal conductivity, SThM is becoming a powerful tool with a critical role in several fields, from material science to device thermal management. We present an overview of the different thermal probes, followed by the contribution of SThM in three currently significant research topics. First, in thermal conductivity contrast studies of graphene monolayers deposited on different substrates, SThM proves itself a reliable technique to clarify the intriguing thermal properties of graphene, which is considered an important contributor to improve the performance of downscaled devices and materials. Second, SThM's ability to perform sub-surface imaging is highlighted by thermal conductivity contrast analysis of polymeric composites. Finally, an approach to induce and study local structural transitions in ferromagnetic shape memory alloy Ni-Mn-Ga thin films using localized nano-thermal analysis is presented.

First-principles calculations of the thermal stability of Ti 3SiC 2(0001) surfaces

NASA Astrophysics Data System (ADS)

Orellana, Walter; Gutiérrez, Gonzalo

2011-12-01

The energetic, thermal stability and dynamical properties of the ternary layered ceramic Ti3SiC2(0001) surface are addressed by density-functional theory calculations and molecular dynamic (MD) simulations. The equilibrium surface energy at 0 K of all terminations is contrasted with thermal stability at high temperatures, which are investigated by ab initio MD simulations in the range of 800 to 1400 °C. We find that the toplayer (sublayer) surface configurations: Si(Ti2) and Ti2(Si) show the lowest surface energies with reconstruction features for Si(Ti2). However, at high temperatures they are unstable, forming disordered structures. On the contrary, Ti1(C) and Ti2(C) despite their higher surface energies, show a remarkable thermal stability at high temperatures preserving the crystalline structures up to 1400 °C. The less stable surfaces are those terminated in C atoms, C(Ti1) and C(Ti2), which at high temperatures show surface dissociation forming amorphous TiCx structures. Two possible atomic scale mechanisms involved in the thermal stability of Ti3SiC2(0001) are discussed.

Investigation of Thermal Properties of High-Density Polyethylene/Aluminum Nanocomposites by Photothermal Infrared Radiometry

NASA Astrophysics Data System (ADS)

Koca, H. D.; Evgin, T.; Horny, N.; Chirtoc, M.; Turgut, A.; Tavman, I. H.

2017-12-01

In this study, thermal properties of high-density polyethylene (HDPE) filled with nanosized Al particles (80 nm) were investigated. Samples were prepared using melt mixing method up to filler volume fraction of 29 %, followed by compression molding. By using modulated photothermal radiometry (PTR) technique, thermal diffusivity and thermal effusivity were obtained. The effective thermal conductivity of nanocomposites was calculated directly from PTR measurements and from the measurements of density, specific heat capacity (by differential scanning calorimetry) and thermal diffusivity (obtained from PTR signal amplitude and phase). It is concluded that the thermal conductivity of HDPE composites increases with increasing Al fraction and the highest effective thermal conductivity enhancement of 205 % is achieved at a filler volume fraction of 29 %. The obtained results were compared with the theoretical models and experimental data given in the literature. The results demonstrate that Agari and Uno, and Cheng and Vachon models can predict well the thermal conductivity of HDPE/Al nanocomposites in the whole range of Al fractions.

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.

Computational modeling and simulation study of electronic and thermal properties in semiconductor nanostructures

NASA Astrophysics Data System (ADS)

Paul, Abhijeet

2011-07-01

The technological progress in dimensional scaling has not only kept Silicon CMOS industry on Moore's law for the past five decades but has also benefited many other areas such as thermoelectricity, photo-voltaics, and energy storage. Extending CMOS beyond Si (More Moore, MM) and adding functional diversity to CMOS (More Than Moore, MTM) requires a thorough understanding of the basic electron and heat flow in semiconductors. Along with experiments computer modeling and simulation are playing an increasingly vital role in exploring the numerous possibilities in materials, devices and systems. With these aspects in mind the present work applies computational physics modeling and simulations to explore the, (i) electronic, (ii) thermal, and (iii) thermoelectric properties in nano-scale semiconductors. The electronic structure of zinc-blende and lead-chalcogenide nano-materials is calculated using an atomistic Tight-Binding model. The phonon dispersion in zinc-blende materials is obtained using the Modified Valence Force Field model. Electronic and thermal transport at the nano-scale is explored using Green's function method and Landauer's method. Thermoelectric properties of semiconductor nanostructures are calculated using Landauer's method. Using computer modeling and simulations the variation of the three physical properties (i-iii) are explored with varying size, transport orientation, shape, porosity, strain and alloying of nanostructures. The key findings are, (a) III-Vs and Ge with optimized strain and orientation can improve transistors' and thermoelectric performance, (b) porous Si nanowires provide a lucrative idea for enhancing the thermoelectric efficiency at room temperature, and (c) Si/Ge superlattice nanowires can be used for nano-scale tuning of lattice thermal conductivity by period control. The present work led to the development of two new interface trap density extraction methods in ultra-scaled FinFETs and correlation of the phonon shifts in Si

Thermophysical Properties of Lithium Alloys for Thermal Batteries

NASA Astrophysics Data System (ADS)

Swift, Geoffrey A.

2011-10-01

Thermal batteries are electrochemical systems primarily used in defense applications. The long-term storage capability afforded by the electrically inert low-temperature properties of the electrolyte-separator enables the use of this technology for military purposes. The current state-of-the art for thermal batteries relies upon the Li/FeS2 couple for power generation with the anode typically an Li-Si or Li-Al alloy. Thermal modeling of these primary battery systems is crucial to allowing the predictive capability of thermal evolution both in terms of the battery lifetime and thermal profile for the proper design of internal insulation and the surrounding environment. However, thermophysical properties for the anode alloys are not available in the literature. Thermophysical measurements of the alloys used in thermal batteries are essential for thermal modeling and simulation. The laser-flash method was used to determine the specific heat, thermal diffusivity, and thermal conductivity for Li-Si and Li-Al alloys as a function of temperature.

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Maienschein, J L; Wardell, J F; Weese, R K

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 ofmore » 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.« less

Effects of functional group mass variance on vibrational properties and thermal transport in graphene

DOE PAGES

Lindsay, L.; Kuang, Y.

2017-03-13

Intrinsic thermal resistivity critically depends on features of phonon dispersions dictated by harmonic interatomic forces and masses. We present the effects of functional group mass variance on vibrational properties and thermal conductivity (κ ) of functionalized graphene from first principles calculations. We also use graphane, a buckled graphene backbone with covalently bonded Hydrogen atoms on both sides, as the base material and vary the mass of the Hydrogen atoms to simulate the effect of mass variance from other functional groups. We find non-monotonic behavior of κ with increasing mass of the functional group and an unusual cross-over from acoustic-dominated tomore » optic-dominated thermal transport behavior. We connect this cross-over to changes in the phonon dispersion with varying mass which suppress acoustic phonon velocities, but also give unusually high velocity optic modes. Further, we show that out-of-plane acoustic vibrations contribute significantly more to thermal transport than in-plane acoustic modes despite breaking of a reflection symmetry based scattering selection rule responsible for their large contributions in graphene. Our work demonstrates the potential for manipulation and engineering of thermal transport properties in two dimensional materials toward targeted applications.« less

Effects of functional group mass variance on vibrational properties and thermal transport in graphene

NASA Astrophysics Data System (ADS)

Lindsay, L.; Kuang, Y.

2017-03-01

Intrinsic thermal resistivity critically depends on features of phonon dispersions dictated by harmonic interatomic forces and masses. Here we present the effects of functional group mass variance on vibrational properties and thermal conductivity (κ ) of functionalized graphene from first-principles calculations. We use graphane, a buckled graphene backbone with covalently bonded hydrogen atoms on both sides, as the base material and vary the mass of the hydrogen atoms to simulate the effect of mass variance from other functional groups. We find nonmonotonic behavior of κ with increasing mass of the functional group and an unusual crossover from acoustic-dominated to optic-dominated thermal transport behavior. We connect this crossover to changes in the phonon dispersion with varying mass which suppress acoustic phonon velocities, but also give unusually high velocity optic modes. Further, we show that out-of-plane acoustic vibrations contribute significantly more to thermal transport than in-plane acoustic modes despite breaking of a reflection-symmetry-based scattering selection rule responsible for their large contributions in graphene. This work demonstrates the potential for manipulation and engineering of thermal transport properties in two-dimensional materials toward targeted applications.

Effects of functional group mass variance on vibrational properties and thermal transport in graphene

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lindsay, L.; Kuang, Y.

Intrinsic thermal resistivity critically depends on features of phonon dispersions dictated by harmonic interatomic forces and masses. We present the effects of functional group mass variance on vibrational properties and thermal conductivity (κ ) of functionalized graphene from first principles calculations. We also use graphane, a buckled graphene backbone with covalently bonded Hydrogen atoms on both sides, as the base material and vary the mass of the Hydrogen atoms to simulate the effect of mass variance from other functional groups. We find non-monotonic behavior of κ with increasing mass of the functional group and an unusual cross-over from acoustic-dominated tomore » optic-dominated thermal transport behavior. We connect this cross-over to changes in the phonon dispersion with varying mass which suppress acoustic phonon velocities, but also give unusually high velocity optic modes. Further, we show that out-of-plane acoustic vibrations contribute significantly more to thermal transport than in-plane acoustic modes despite breaking of a reflection symmetry based scattering selection rule responsible for their large contributions in graphene. Our work demonstrates the potential for manipulation and engineering of thermal transport properties in two dimensional materials toward targeted applications.« less

XRD- and infrared-probed anisotropic thermal expansion properties of an organic semiconducting single crystal.

PubMed

Mohanraj, J; Capria, E; Benevoli, L; Perucchi, A; Demitri, N; Fraleoni-Morgera, A

2018-01-17

The anisotropic thermal expansion properties of an organic semiconducting single crystal constituted by 4-hydroxycyanobenzene (4HCB) have been probed by XRD in the range 120-300 K. The anisotropic thermal expansion coefficients for the three crystallographic axes and for the crystal volume have been determined. A careful analysis of the crystal structure revealed that the two different H-bonds stemming from the two independent, differently oriented 4HCB molecules composing the unit cell have different rearrangement patterns upon temperature variations, in terms of both bond length and bond angle. Linearly Polarized Mid InfraRed (LP-MIR) measurements carried out in the same temperature range, focused on the O-H bond spectral region, confirm this finding. The same LP-MIR measurements, on the basis of a semi-empirical relation and of geometrical considerations and assumptions, allowed calculation of the -CNH-O- hydrogen bond length along the a and b axes of the crystal. In turn, the so-calculated -CNH-O- bond lengths were used to derive the thermal expansion coefficients along the corresponding crystal axes, as well as the volumetric one, using just the LP-MIR data. Reasonable to good agreement with the same values obtained from XRD measurements was obtained. This proof-of-principle opens interesting perspectives about the possible development of a rapid, low cost and industry-friendly assessment of the thermal expansion properties of organic semiconducting single crystals (OSSCs) involving hydrogen bonds.

Comparative investigation of thermal and mechanical properties of cross-linked epoxy polymers with different curing agents by molecular dynamics simulation.

PubMed

Jeyranpour, F; Alahyarizadeh, Gh; Arab, B

2015-11-01

Molecular dynamics (MD) simulations were carried out to predict the thermal and mechanical properties of the cross-linked epoxy system composed of DGEBA resin and the curing agent TETA. To investigate the effects of curing agents, a comprehensive and comparative study was also performed on the thermal and mechanical properties of DGEBA/TETA and DGEBA/DETDA epoxy systems such as density, glass transition temperature (Tg), coefficient of thermal expansion (CTE) and elastic properties of different cross-linking densities and different temperatures. The results indicated that the glass transition temperature of DGEBA/TETA system calculated through density-temperature data, ∼ 385-395 °K, for the epoxy system with the cross-linking density of 62.5% has a better agreement with the experimental value (Tg, ∼ 400 °K) in comparison to the value calculated through the variation of cell volume in terms of temperature, 430-440 °K. They also indicated that CTE related parameters and elastic properties including Young, Bulk, and shear's moduli, and Poisson's ratio have a relative agreement with the experimental results. Comparison between the thermal and mechanical properties of epoxy systems of DGEBA/TETA and DGEBA/DETDA showed that the DGEBA/DETDA has a higher Tg in all cross linking densities than that of DGEBA/TETA, while higher mechanical properties was observed in the case of DGEBA/TETA in almost all cross linking densities. Copyright © 2015 Elsevier Inc. All rights reserved.

Thermal remediation alters soil properties - a review.

PubMed

O'Brien, Peter L; DeSutter, Thomas M; Casey, Francis X M; Khan, Eakalak; Wick, Abbey F

2018-01-15

Contaminated soils pose a risk to human and ecological health, and thermal remediation is an efficient and reliable way to reduce soil contaminant concentration in a range of situations. A primary benefit of thermal treatment is the speed at which remediation can occur, allowing the return of treated soils to a desired land use as quickly as possible. However, this treatment also alters many soil properties that affect the capacity of the soil to function. While extensive research addresses contaminant reduction, the range and magnitude of effects to soil properties have not been explored. Understanding the effects of thermal remediation on soil properties is vital to successful reclamation, as drastic effects may preclude certain post-treatment land uses. This review highlights thermal remediation studies that have quantified alterations to soil properties, and it supplements that information with laboratory heating studies to further elucidate the effects of thermal treatment of soil. Notably, both heating temperature and heating time affect i) soil organic matter; ii) soil texture and mineralogy; iii) soil pH; iv) plant available nutrients and heavy metals; v) soil biological communities; and iv) the ability of the soil to sustain vegetation. Broadly, increasing either temperature or time results in greater contaminant reduction efficiency, but it also causes more severe impacts to soil characteristics. Thus, project managers must balance the need for contaminant reduction with the deterioration of soil function for each specific remediation project. Copyright © 2017 Elsevier Ltd. All rights reserved.

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.

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

Electronic and thermodynamic properties of layered Hf2Sfrom first-principles calculations

NASA Astrophysics Data System (ADS)

Nandadasa, Chandani; Yoon, Mina; Kim, Seong-Gon; Erwin, Steve; Kim, Sungho; Kim, Sung Wng; Lee, Kimoon

Theoretically we explored two stable phases of inorganic fullerene-like structure of the layered dihafnium sulfide (Hf2 S) . We investigated structural and electronic properties of the two phases of Hf2 S by using first-principles calculations. Our calculation identifies experimentally observed anti-NbS2 structure of Hf2 S . Our electronic calculation results indicate that the density of states of anti- NbS2 structure of Hf2 S at fermi level is less than that of the other phase of Hf2 S . To study the relative stability of different phases at finite temperature Helmholtz free energies of two phases are obtained using density functional theory and density functional perturbation theory. The free energy of the anti-NbS2 structure of Hf2 S always lies below the free energy of the other phase by confirming the most stable structure of Hf2 S . The phonon dispersion, phonon density of states including partial density of states and total density of states are obtained within density functional perturbation theory. Our calculated zero-pressure phonon dispersion curves confirm that the thermodynamic stability of Hf2 S structures. For further investigation of thermodynamic properties, the temperature dependency of thermal expansion, heat capacities at constant pressure and volume are evaluated within the quasiharmonic approximations (QHA).

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.

The Optoelectronic Properties of Nanoparticles from First Principles Calculations

NASA Astrophysics Data System (ADS)

Brawand, Nicholas Peter

The tunable optoelectronic properties of nanoparticles through the modification of their size, shape, and surface chemistry, make them promising platforms for numerous applications, including electronic and solar conversion devices. However, the rational design and optimization of nanostructured materials remain open challenges, e.g. due to difficulties in controlling and reproducing synthetic processes and in precise atomic-scale characterization. Hence, the need for accurate theoretical predictions, which can complement and help interpret experiments and provide insight into the underlying physical properties of nanostructured materials. This dissertation focuses on the development and application of first principles calculations to predict the optoelectronic properties of nanoparticles. Novel methods based on density functional theory are developed, implemented, and applied to predict both optical and charge transport properties. In particular, the generalization of dielectric dependent hybrid functionals to finite systems is introduced and shown to yield highly accurate electronic structure properties of molecules and nanoparticles, including photoemission and absorption properties. In addition, an implementation of constrained density functional theory is discussed, for the calculation of hopping transport in nanoparticle systems. The implementation was verified against literature results and compared against other methods used to compute transport properties, showing that some methods used in the literature give unphysical results for thermally disordered systems. Furthermore, the constrained density functional theory implementation was coupled to the self-consistent image charge method, making it possible to include image charge effects self-consistently when predicting charge transport properties of nanoparticles near interfaces. The methods developed in this dissertation were then applied to study the optoelectronic and transport properties of specific

Structural, electronic, mechanical, thermal and optical properties of B(P,As)1-xNx; (x = 0, 0.25, 0.5, 0.75, 1) alloys and hardness of B(P,As) under compression using DFT calculations

NASA Astrophysics Data System (ADS)

Viswanathan, E.; Sundareswari, M.; Jayalakshmi, D. S.; Manjula, M.; Krishnaveni, S.

2017-09-01

First principles calculations are carried out in order to analyze the structural, electronic, mechanical, thermal and optical properties of BP and BAs compounds by ternary alloying with nitrogen namely B(P,As)1-xNx (x = 0.25, 0.5, 0.75) alloys at ambient condition. Thereby we report the mechanical and thermal properties of B(P,As)1-xNx (x = 0.25, 0.5, 0.75) alloys namely bulk modulus, shear modulus, Young's modulus, hardness, ductile-brittle nature, elastic wave velocity, Debye temperature, melting point, etc.; optical properties of B(P)1-xNx (x = 0.25, 0.5, 0.75) and B(As)1-xNx (x = 0.25, 0.75) alloys namely the dielectric function of real and imaginary part, refractive index, extinction coefficient and reflectivity and the hardness profile of the parent compounds BP and BAs under compression. The charge density plot, density of states histograms and band structures are plotted and discussed for all the ternary alloys of the present study. The calculated results agree very well with the available literature. Analysis of the present study reveals that the ternary alloy combinations namely BP.25N.75 and BAs.25N.75 could be superhard materials; hardness of BP and BAs increases with compression.

Temperature-dependent thermal properties of ex vivo liver undergoing thermal ablation.

PubMed

Guntur, Sitaramanjaneya Reddy; Lee, Kang Il; Paeng, Dong-Guk; Coleman, Andrew John; Choi, Min Joo

2013-10-01

Thermotherapy uses a heat source that raises temperatures in the target tissue, and the temperature rise depends on the thermal properties of the tissue. Little is known about the temperature-dependent thermal properties of tissue, which prevents us from accurately predicting the temperature distribution of the target tissue undergoing thermotherapy. The present study reports the key thermal parameters (specific heat capacity, thermal conductivity and heat diffusivity) measured in ex vivo porcine liver while being heated from 20 ° C to 90 ° C and then naturally cooled down to 20 ° C. The study indicates that as the tissue was heated, all the thermal parameters resulted in plots with asymmetric quasi-parabolic curves with temperature, being convex downward with their minima at the turning temperature of 35-40 ° C. The largest change was observed for thermal conductivity, which decreased by 9.6% from its initial value (at 20 ° C) at the turning temperature (35 ° C) and rose by 45% at 90 ° C from its minimum (at 35 ° C). The minima were 3.567 mJ/(m(3) ∙ K) for specific heat capacity, 0.520 W/(m.K) for thermal conductivity and 0.141 mm(2)/s for thermal diffusivity. The minimum at the turning temperature was unique, and it is suggested that it be taken as a characteristic value of the thermal parameter of the tissue. On the other hand, the thermal parameters were insensitive to temperature and remained almost unchanged when the tissue cooled down, indicating that their variations with temperature were irreversible. The rate of the irreversible rise at 35 ° C was 18% in specific heat capacity, 40% in thermal conductivity and 38.3% in thermal diffusivity. The study indicates that the key thermal parameters of ex vivo porcine liver vary largely with temperature when heated, as described by asymmetric quasi-parabolic curves of the thermal parameters with temperature, and therefore, substantial influence on the temperature distribution of the tissue undergoing

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.

Experimental Investigation of Thermal Properties in Glass Fiber Reinforced with Aluminium

NASA Astrophysics Data System (ADS)

Irudaya raja, S. Joseph; Vinod Kumar, T.; Sridhar, R.; Vivek, P.

2017-03-01

A test method of a Guarded heat flow meter are used to measure the thermal conductivity of glass fiber and filled with a aluminum powder epoxy composites using an instrument in accordance with ASTM. This experimental study reveals that the incorporation of aluminum and glass fiber reinforced results in enhancement of thermal conductivity of epoxy resin and thereby improves its heat transfer capability. Fiber metal laminates are good candidates for advanced automobile structural applications due to their high categorical mechanical and thermal properties. The most consequential factor in manufacturing of these laminates is the adhesive bonding between aluminum and FRP layers. Here several glass-fiber reinforced aluminum were laminates with different proportion of bonding adhesion were been manufactured. It was observed that the damage size is more preponderant in laminates with poor interfacial adhesion compared to that of laminates with vigorous adhesion between aluminum and glass layers numerically calculated ones and it is found that the values obtained for various composite models using experimental testing method.

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. © 2012 American Chemical Society

Calculation of the Thermal Loading of the Cylinder-Piston Group of the Automobile Engine

NASA Astrophysics Data System (ADS)

Barchenko, F. B.; Bakulin, V. N.

2017-05-01

We propose a mathematical model for calculating thermal loods of parts of the cylinder-piston group of the automobile engine operating under unstable conditions in its complete life cycle. Methods have been described for calculating the boundary conditions to determine the thermal state of the parts of the cylinder-piston group of such an engine with the use of theoretical formulas, empirical and semiempirical relations, and tabulated data. In modeling, we calculated the work of all systems of the engine (pumps, pipelines, heat exchangers) influencing directly or indirectly the thermal state of its cylinder-piston group. The nonstationary thermal state was calculated once in the operating cycle of the engine with the use of the cycle-averaged values of the local heat transfer coefficients and the resulting temperature of the medium. The personal computer counting time for one time step of a transport diesel engine of typical design with a number of units of the order of 500 was 5 s.

Lattice dynamics and thermal conductivity of lithium fluoride via first-principles calculations

NASA Astrophysics Data System (ADS)

Liang, Ting; Chen, Wen-Qi; Hu, Cui-E.; Chen, Xiang-Rong; Chen, Qi-Feng

2018-04-01

The lattice thermal conductivity of lithium fluoride (LiF) is accurately computed from a first-principles approach based on an iterative solution of the Boltzmann transport equation. Real-space finite-difference supercell approach is employed to generate the second- and third-order interatomic force constants. The related physical quantities of LiF are calculated by the second- and third- order potential interactions at 30 K-1000 K. The calculated lattice thermal conductivity 13.89 W/(m K) for LiF at room temperature agrees well with the experimental value, demonstrating that the parameter-free approach can furnish precise descriptions of the lattice thermal conductivity for this material. Besides, the Born effective charges, dielectric constants and phonon spectrum of LiF accord well with the existing data. The lattice thermal conductivities for the iterative solution of BTE are also presented.

First-principles calculations of the structural, elastic and thermodynamic properties of mackinawite (FeS) and pyrite (FeS2)

NASA Astrophysics Data System (ADS)

Wen, Xiangli; Liang, Yuxuan; Bai, Pengpeng; Luo, Bingwei; Fang, Teng; Yue, Luo; An, Teng; Song, Weiyu; Zheng, Shuqi

2017-11-01

The thermodynamic properties of Fe-S compounds with different crystal structure are very different. In this study, the structural, elastic and thermodynamic properties of mackinawite (FeS) and pyrite (FeS2) were investigated by first-principles calculations. Examination of the electronic density of states shows that mackinawite (FeS) is metallic and that pyrite (FeS2) is a semiconductor with a band gap of Eg = 1.02 eV. Using the stress-strain method, the elastic properties including the bulk modulus and shear modulus were derived from the elastic Cij data. Density functional perturbation theory (DFPT) calculations within the quasi-harmonic approximation (QHA) were used to calculate the thermodynamic properties, and the two Fe-S compounds are found to be dynamically stable. The isothermal bulk modulus, thermal expansion coefficient, heat capacities, Gibbs free energy and entropy of the Fe-S compounds are obtained by first-principles phonon calculations. Furthermore, the temperature of the mackinawite (FeS) ⟶ pyrite (FeS2) phase transition at 0 GPa was predicted. Based on the calculation results, the model for prediction of Fe-S compounds in the Fe-H2S-H2O system was improved.

Laboratory measurements of gravel thermal properties. A methodology proposal

NASA Astrophysics Data System (ADS)

Cultrera, Matteo; Peron, Fabio; Bison, Paolo; Dalla Santa, Giorgia; Bertermann, David; Muller, Johannes; Bernardi, Adriana; Galgaro, Antonio

2017-04-01

Gravel thermal properties measurements at laboratory level is quite challenging due to several technical and logistic issues, mainly connected to the sediment sizes and the variability of their mineralogical composition. The direct measurement of gravel thermal properties usually are not able to involve a representative volume of geological material, consequently the thermal measurements performed produce much dispersed results and not consistent due to the large interstitial voids and the poor physical contact with the measuring sensors. With the aim of directly provide the measurement of the gravel thermal properties, a new methodology has been developed and some results are already available on several gravel deposits samples around Europe. Indeed, a single guarded hot plate Taurus Instruments TLP 800 measured the gravel thermal properties. Some instrumental adjustments were necessary to adapt the measuring devices and to finalize the thermal measurements on gravels at the IUAV FISTEC laboratory (Environmental Technical Physics Laboratory of Venice University). This device usually provides thermal measurements according to ISO 8302, ASTM C177, EN 1946-2, EN 12664, EN 12667 and EN 12939 for building materials. A preliminary calibration has been performed comparing the outcomes obtained with the single guarded hot plate with a needle probe of a portable thermal conductivity meter (ISOMET). Standard sand (ISO 67:2009) is used as reference material. This study is provided under the Cheap-GSHPs project that has received funding from the European Union's Horizon 2020 research and innovation program under grant agreement no. 657982

Thermal properties of cubic KTa1-xNbxO3 crystals

NASA Astrophysics Data System (ADS)

Wang, X. P.; Wang, J. Y.; Zhang, H. J.; Yu, Y. G.; Wu, J.; Gao, W. L.; Boughton, R. I.

2008-02-01

Cubic potassium tantalite niobate [KTa1-xNbxO3 (KTN)] crystals of large size, good quality, and varying Nb concentration have been grown by the Czochralski method and their thermal properties have been systematically studied. The melting point, molar enthalpy of fusion, and molar entropy of fusion of the crystals were determined to be: 1536.9 K, 12 068.521 J mol-1, and 7.85 J K-1 mol-1 for KTa0.67Nb0.33O3; and 1520.61 K, 15 352.511 J mol-1, and 10.098 J K-1 mol-1 for KTa0.67Nb0.33O3, respectively. Based on the data, the Jackson factor was calculated to be 0.994f and 1.214f for KTa0.67Nb0.33O3 and KTa0.63Nb0.37O3, respectively. The thermal expansion coefficients over the temperature range of 298.15-773.15 K are: α =4.0268×10-6/K, 6.4428×10-6/K, 6.5853×10-6/K for KTaO3, KTa0.67Nb0.33O3, and KTa0.63Nb0.37O3, respectively. The density follows an almost linear decrease when the temperature increases=from 298.15 to 773.15 K. The measured specific heats at 303.15 K are: 0.375 J g-1 K-1 for KTaO3; 0.421 J g-1 K-1 for KTa0.67Nb0.33O3, and 0.430 J g-1 K-1 for KTa0.63Nb0.37O3 The thermal diffusion coefficients of the crystals were measured over the temperature range from 303.15-563.15 K. The calculated thermal conductivity values of KTaO3, KTa0.67Nb0.33O3, and KTa0.63Nb0.37O3 at 303.15 K are 8.551, 5.592, and 4.489 W m-1 K-1, respectively. The variation of these thermal properties versus Nb concentration is qualitatively analyzed. These results show that crystalline KTN is a promising material for optical applications.

First principles investigation of structural, vibrational and thermal properties of black and blue phosphorene

NASA Astrophysics Data System (ADS)

Arif Khalil, R. M.; Ahmad, Javed; Rana, Anwar Manzoor; Bukhari, Syed Hamad; Tufiq Jamil, M.; Tehreem, Tuba; Nissar, Umair

2018-05-01

In this investigation, structural, dynamical and thermal properties of black and blue phosphorene (P) are presented through the first principles calculations based on the density functional theory (DFT). These DFT calculations depict that due to the approximately same values of ground state energy at zero Kelvin and Helmholtz free energy at room-temperature, it is expected that both structures can coexist at transition temperature. Lattice dynamics of both phases were investigated by using the finite displacement supercell approach. It is noticed on the basis of harmonic approximation thermodynamic calculations that the blue phase is thermodynamically more stable than the black phase above 155 K.

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

Thermal properties of graphite oxide, thermally reduced graphene and chemically reduced graphene

NASA Astrophysics Data System (ADS)

Jankovský, Ondřej; Sedmidubský, David; Lojka, Michal; Sofer, Zdeněk

2017-07-01

We compared thermal behavior and other properties of graphite oxide, thermally reduced graphene and chemically reduced graphene. Graphite was oxidized according to the Hofmann method using potassium chlorate as oxidizing agent in strongly acidic environment. In the next step, the formed graphite oxide was chemically or thermally reduced yielding graphene. The mechanism of thermal reduction was studied using STA-MS. Graphite oxide and both thermally and chemically reduced graphenes were analysed by SEM, EDS, elemental combustion analysis, XPS, Raman spectroscopy, XRD and BET. These findings will help for the large scale production of graphene with appropriate chemical composition.

First-principles study of the structural, electronic and thermal properties of CaLiF3

NASA Astrophysics Data System (ADS)

Chouit, N.; Amara Korba, S.; Slimani, M.; Meradji, H.; Ghemid, S.; Khenata, R.

2013-09-01

Density functional theory calculations have been performed to study the structural, electronic and optical properties of CaLiF3 cubic fluoroperovskite. Our calculations were carried out by means of the full-potential linearized augmented plane-wave method. The exchange-correlation potential is treated by the local density approximation and the generalized gradient approximation (GGA) (Perdew, Burke and Ernzerhof). Moreover, the alternative form of GGA proposed by Engel and Vosko is also used for band structure calculations. The calculated total energy versus volume allows us to obtain structural properties such as the lattice constant (a0), bulk modulus (B0) and pressure derivative of the bulk modulus (B'0 ). Band structure, density of states and band gap pressure coefficients are also given. Our calculations show that CaLiF3 has an indirect band gap (R-Γ). Following the quasi-harmonic Debye model, in which the phononic effects are considered, the temperature and pressure effects on the lattice constant, bulk modulus, thermal expansion coefficient, Debye temperature and heat capacities are calculated.

Thermal Properties and Phonon Spectral Characterization of Synthetic Boron Phosphide for High Thermal Conductivity Applications.

PubMed

Kang, Joon Sang; Wu, Huan; Hu, Yongjie

2017-12-13

Heat dissipation is an increasingly critical technological challenge in modern electronics and photonics as devices continue to shrink to the nanoscale. To address this challenge, high thermal conductivity materials that can efficiently dissipate heat from hot spots and improve device performance are urgently needed. Boron phosphide is a unique high thermal conductivity and refractory material with exceptional chemical inertness, hardness, and high thermal stability, which holds high promises for many practical applications. So far, however, challenges with boron phosphide synthesis and characterization have hampered the understanding of its fundamental properties and potential applications. Here, we describe a systematic thermal transport study based on a synergistic synthesis-experimental-modeling approach: we have chemically synthesized high-quality boron phosphide single crystals and measured their thermal conductivity as a record-high 460 W/mK at room temperature. Through nanoscale ballistic transport, we have, for the first time, mapped the phonon spectra of boron phosphide and experimentally measured its phonon mean free-path spectra with consideration of both natural and isotope-pure abundances. We have also measured the temperature- and size-dependent thermal conductivity and performed corresponding calculations by solving the three-dimensional and spectral-dependent phonon Boltzmann transport equation using the variance-reduced Monte Carlo method. The experimental results are in good agreement with that predicted by multiscale simulations and density functional theory, which together quantify the heat conduction through the phonon mode dependent scattering process. Our finding underscores the promise of boron phosphide as a high thermal conductivity material for a wide range of applications, including thermal management and energy regulation, and provides a detailed, microscopic-level understanding of the phonon spectra and thermal transport mechanisms of

General Properties for an Agrawal Thermal Engine

NASA Astrophysics Data System (ADS)

Paéz-Hernández, Ricardo T.; Chimal-Eguía, Juan Carlos; Sánchez-Salas, Norma; Ladino-Luna, Delfino

2018-04-01

This paper presents a general property of endoreversible thermal engines known as the Semisum property previously studied in a finite-time thermodynamics context for a Curzon-Ahlborn (CA) engine but now extended to a simplified version of the CA engine studied by Agrawal in 2009 (A simplified version of the Curzon-Ahlborn engine, European Journal of Physics 30 (2009), 1173). By building the Ecological function, proposed by Angulo-Brown (An ecological optimization criterion for finite-time heat engines, Journal of Applied Physics 69 (1991), 7465-7469) in 1991, and considering two heat transfer laws an analytical expression is obtained for efficiency and power output which depends only on the heat reservoirs' temperature. When comparing the existing efficiency values of real power plants and the theoretical efficiencies obtained in this work, it is observed that the Semisum property is satisfied. Moreover, for the Newton and the Dulong-Petit heat transfer laws the existence of the g function is demonstrated and we confirm that in a Carnot-type thermal engine there is a general property independent of the heat transfer law used between the thermal reservoirs and the working substance.

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

Electronic and Thermal Properties of Puckered Orthorhombic Materials

NASA Astrophysics Data System (ADS)

Fei, Ruixiang

Puckered orthorhombic crystals, such as black phosphorus and group IV monochalcogenides, are attracting tremendous attention because of their new exotic properties, which are of great interests for fundamental science and novel applications. Unlike those well studied layered hexagonal materials such as graphene and transition metal dichalcogenides, the puckered orthorhombic crystals possess highly asymmetrical in-plane crystal structures. Understanding the unique properties emerginge from their low symmetries is an intriguing and useful process, which gives insight into experimental observation and sheds light on manipulating their properties. In this thesis, we study and predict various properties of orthorhombic materials by using appropriate theoretical techniques such as first-principles calculations, Monte-Carlo simulations, and k · p models. In the first part of the thesis, we deal with the anisotropic electric and thermal properties of a typical puckered orthorhombic crystal, black phosphorus. We first study the electric properties in monolayer and few-layer black phosphorus, where the unique, anisotropic electrical conductance is founded. Furthermore, we find that the anisotropy of the electrical conductance can be rotated by 90° through applying appropriate uniaxial or biaxial strain. Beyond electrical conductance, we, for the first time, predict that the thermal conductance of black phosphorus is also anisotropic and, particularly, the preferred conducting direction is perpendicular to the preferred electrical conducting direction. Within the reasonable estimation regime, the thermoelectric figure of merit (ZT) ultimately reaches 1 at room temperature using only moderate doping. The second part of this thesis focuses on the electronic polarization of non-centrosymmetric puckered materials-group IV monochalcogenide. We propose that monolayer group IV monochalcogenides are a new class of two-dimensional (2D) ferroelectric materials with spontaneous in

Lattice model calculation of the strain energy density and other properties of crystalline LiCoO{sub 2}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hart, F.X.; Bates, J.B.

1998-06-01

The strain energy densities for various crystalline planes of LiCoO{sub 2} were calculated from the stiffness tensors obtained from lattice model calculations using the program GULP. In addition to Coulomb and Buckingham potentials, it was necessary to include shell models for the oxygen and cobalt ions in order to obtain acceptable agreement between the observed and calculated structural parameters and high frequency dielectric constant. The strain energy densities u due to differential thermal expansion were calculated using the theoretical stiffness tensors and estimated values for the thermal expansion coefficients of LiCoO{sub 2}. For a temperature change of 675thinsp{degree}C, these rangedmore » from 0.5 to 1.3{times}10{sup 8}thinsperg/cm{sup 3} or 5 to 13thinspJ/m{sup 2} for 1-{mu}m-thick films on alumina substrates. In particular, the energies for the (003), (101), and (104) planes were ordered as u(003){gt}u(104){gt}u(101). This suggests that the strong (101) preferred orientation of LiCoO{sub 2} films ({ge}1thinsp{mu}m thick) is due to the tendency to minimize volume strain energy that arises from differential thermal expansion between the film and the substrate. Additional properties obtained from the GULP calculations include the free energy, heat capacity, and the k=0 vibrational modes. thinsp« less

Preparation and properties of the multi-layer aerogel thermal insulation composites

NASA Astrophysics Data System (ADS)

Wang, Miao; Feng, Junzong; Jiang, Yonggang; Zhang, Zhongming; Feng, Jian

2018-03-01

Multi-layer insulation materials possess low radiation thermal conductivity, and excellent thermal insulation property in a vacuum environment. However, the spacers of the traditional multi-layer insulation materials are mostly loose fibers, which lead to more sensitive to the vacuum environmental of serviced. With the vacuum degree declining, gas phases thermal convection increase obviously, and the reflective screen will be severe oxidation, all of these make the thermal insulation property of traditional multi-layer insulation deteriorate, thus limits its application scope. In this paper, traditional multi-layer insulation material is combined with aerogel and obtain a new multi-layer aerogel thermal insulation composite, and the effects of the number, thickness and type of the reflective screens on the thermal insulation properties of the multi-layer composites are also studied. The result is that the thermal insulation property of the new type multi-layer aerogel composites is better than the pure aerogel composites and the traditional multi-layer insulation composites. When the 0.01 mm stainless steel foil as the reflective screen, and the aluminum silicate fiber and silica aerogel as the spacer layer, the layer density of composite with the best thermal insulation property is one layer per millimeter at 1000 °C.

Effect of Nanoparticles on the Morphology, Thermal, and Electrical Properties of Low-Density Polyethylene after Thermal Aging

PubMed Central

Wang, Youyuan; Zhang, Zhanxi; Xiao, Kun

2017-01-01

This paper investigates the morphology, thermal, and electrical properties of LDPE (low-density polyethylene)-based nanocomposites after thermal aging. The FTIR (Fourier transform infrared spectroscopy) spectra results show that thermo-oxidative reactions occur in neat LDPE and LDPE/SiO2 nanocomposites when the aging time is 35 days and in LDPE/MgO nanocomposites when the aging time is 77 days. Specifically, LDPE/MgO nanocomposites delay the appearance of thermo-oxidative reactions, showing anti-thermal aging ability. Furthermore, nanocomposites present lower onset degradation temperature than neat LDPE, showing better thermal stabilization. With regard to the electrical properties, nanocomposites maintain the ability to suppress space charge accumulation after thermal aging. Additionally, in comparison with SiO2 nanocomposites and neat LDPE, the permittivity of LDPE/MgO nanocomposites changes slightly after thermal aging. It is concluded that LDPE/MgO nanocomposites have better insulation properties than neat LDPE after thermal aging, which may be caused by the interface introduced by the nanoparticles. PMID:29023428

Effect of Nanoparticles on the Morphology, Thermal, and Electrical Properties of Low-Density Polyethylene after Thermal Aging.

PubMed

Wang, Youyuan; Wang, Can; Zhang, Zhanxi; Xiao, Kun

2017-10-12

This paper investigates the morphology, thermal, and electrical properties of LDPE (low-density polyethylene)-based nanocomposites after thermal aging. The FTIR (Fourier transform infrared spectroscopy) spectra results show that thermo-oxidative reactions occur in neat LDPE and LDPE/SiO₂ nanocomposites when the aging time is 35 days and in LDPE/MgO nanocomposites when the aging time is 77 days. Specifically, LDPE/MgO nanocomposites delay the appearance of thermo-oxidative reactions, showing anti-thermal aging ability. Furthermore, nanocomposites present lower onset degradation temperature than neat LDPE, showing better thermal stabilization. With regard to the electrical properties, nanocomposites maintain the ability to suppress space charge accumulation after thermal aging. Additionally, in comparison with SiO₂ nanocomposites and neat LDPE, the permittivity of LDPE/MgO nanocomposites changes slightly after thermal aging. It is concluded that LDPE/MgO nanocomposites have better insulation properties than neat LDPE after thermal aging, which may be caused by the interface introduced by the nanoparticles.

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.

Theoretical investigation of the structural, electronic, dynamical and thermal properties of YSn3 and YPb3

NASA Astrophysics Data System (ADS)

Kılıçarslan, Aynur; Salmankurt, Bahadır; Duman, Sıtkı

2017-02-01

We have performed an ab initio study of the structural, electronic, dynamical and thermal properties of the cubic AuCu3-type YSn3 and YPb3 by using the density functional theory, plane-wave pseudopotential method and a linear response scheme, within the generalized gradient approximation. An analysis of the electronic density of states at the Fermi level is found to be governed by the p states of Sn and Pb atoms with some contributions from the d states of Y atoms. The obtained phonon figures indicate that these material are dynamically stable in the cubic structure. Due to the metallic behavior of the compounds, the calculated zone-center phonon modes are triply degenerate. Also the thermal properties have been examined.

Thermal Properties of FOX-7

DOE Office of Scientific and Technical Information (OSTI.GOV)

Burnham, A K; Weese, R K; Wang, R

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 almore » 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.« less

Enhanced mechanical, thermal, and electric properties of graphene aerogels via supercritical ethanol drying and high-temperature thermal reduction.

PubMed

Cheng, Yehong; Zhou, Shanbao; Hu, Ping; Zhao, Guangdong; Li, Yongxia; Zhang, Xinghong; Han, Wenbo

2017-05-03

Graphene aerogels with high surface areas, ultra-low densities and thermal conductivities have been prepared to exploit their wide applications from pollution adsorption to energy storage, supercapacitor, and thermal insulation. However, the low mechanical properties, poor thermal stability and electric conductivity restrict these aerogels' applications. In this paper, we prepared mechanically strong graphene aerogels with large BET surface areas, low thermal conductivities, high thermal stability and electric conductivities via hydrothermal reduction and supercritical ethanol drying. Annealing at 1500 °C resulted in slightly increased thermal conductivity and further improvement in mechanical properties, oxidation temperature and electric conductivity of the graphene aerogel. The large BET surface areas, together with strong mechanical properties, low thermal conductivities, high thermal stability and electrical conductivities made these graphene aerogels feasible candidates for use in a number of fields covering from batteries to sensors, electrodes, lightweight conductor and insulation materials.

Thermal properties of light-weight concrete with waste polypropylene aggregate

NASA Astrophysics Data System (ADS)

Záleská, Martina; Pokorný, Jaroslav; Pavlíková, Milena; Pavlík, Zbyšek

2017-07-01

Thermal properties of a sustainable light-weight concrete incorporating high volume of waste polypropylene as partial substitution of natural aggregate were studied in the paper. Glass fiber reinforced polypropylene (GFPP), a by-product of PP tubes production, partially substituted fine natural silica aggregate in 10, 20, 30, 40, and 50 mass%. In order to quantify the effect of GFPP use on concrete properties, a reference concrete mix without plastic waste was studied as well. For the applied GFPP, bulk density, matrix density, and particle size distribution were measured. Specific attention was paid to thermal transport and storage properties of GFPP that were examined in dependence on compaction time. For the developed light-weight concrete, thermal properties were accessed using transient impulse technique, whereas the measurement was done in dependence on moisture content, from the dry state to fully water saturated state. Additionally, the investigated thermal properties were plotted as function of porosity. The tested light-weight concrete was found to be prospective construction material possessing improved thermal insulation function. Moreover, the reuse of waste plastics in concrete composition was beneficial both from the environmental and financial point of view considering plastics low biodegradability and safe disposal.

Ab initio studies of structural, electronic, optical, elastic and thermal properties of silver gallium dichalcogenides (AgGaX{sub 2}: X = S, Se, Te)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sharma, Sheetal; Department of Physics, Panjab University, Chandigarh 160014; Verma, A.S., E-mail: ajay_phy@rediffmail.com

2014-05-01

Graphical abstract: - Highlights: • FP-LAPW method has been used to compute the solid state properties of AgGaX{sub 2} (X = S, Se, Te). • Electronic and optical properties reported with recently developed mBJ potential. • Thermal expansion, heat capacity, Debye temperature, entropy and Grüneisen parameter were evaluated. • Hardness was calculated for the first time at different temperature and pressure. - Abstract: We have performed ab initio calculations for the structural, electronic, optical, elastic and thermal properties of the silver gallium dichalcogenides (AgGaX{sub 2}: X = S, Se, Te). In this study, we have used the accurate full potentialmore » linearized augmented plane wave (FP-LAPW) method to find the equilibrium structural parameters and to compute the six elastic constants (C{sub 11}, C{sub 12}, C{sub 13}, C{sub 33}, C{sub 44} and C{sub 66}). We have reported electronic and optical properties with the recently developed density functional theory of Tran and Blaha, and this theory is used along with the Wu-Cohen generalized gradient approximation (WC-GGA) for the exchange-correlation potential. Furthermore, optical features such as dielectric functions, refractive indices, extinction coefficient, optical reflectivity, absorption coefficients and optical conductivities were calculated for photon energies up to 40 eV. The thermodynamical properties such as thermal expansion, heat capacity, debye temperature, entropy, Grüneisen parameter and bulk modulus were calculated employing the quasi-harmonic Debye model at different temperatures (0–900 K) and pressures (0–8 GPa) and the silent results were interpreted. Hardness of the materials was calculated for the first time at different temperatures and pressures.« less

Using of Aerogel to Improve Thermal Insulating Properties of Windows

NASA Astrophysics Data System (ADS)

Valachova, Denisa; Zdrazilova, Nada; Panovec, Vladan; Skotnicova, Iveta

2018-06-01

For the best possible thermal-technical properties of building structures it is necessary to use materials with very low thermal conductivity. Due to the increasing thermal-technical requirements for building structures, the insulating materials are developed. One of the modern thermal insulating materials is so-called aerogel. Unfortunately, this material is not used in the field of external thermal insulation composite systems because of its price and its properties. The aim of this paper is to present possibilities of using this insulating material in the civil engineering - specifically a usage of aerogel in the production of windows.

Native Cellulose: Structure, Characterization and Thermal Properties

PubMed Central

Poletto, Matheus; Ornaghi Júnior, Heitor L.; Zattera, Ademir J.

2014-01-01

In this work, the relationship between cellulose crystallinity, the influence of extractive content on lignocellulosic fiber degradation, the correlation between chemical composition and the physical properties of ten types of natural fibers were investigated by FTIR spectroscopy, X-ray diffraction and thermogravimetry techniques. The results showed that higher extractive contents associated with lower crystallinity and lower cellulose crystallite size can accelerate the degradation process and reduce the thermal stability of the lignocellulosic fibers studied. On the other hand, the thermal decomposition of natural fibers is shifted to higher temperatures with increasing the cellulose crystallinity and crystallite size. These results indicated that the cellulose crystallite size affects the thermal degradation temperature of natural fibers. This study showed that through the methods used, previous information about the structure and properties of lignocellulosic fibers can be obtained before use in composite formulations. PMID:28788179

Thermal properties of alkali-activated aluminosilicates with CNT admixture

NASA Astrophysics Data System (ADS)

Zmeskal, Oldrich; Trhlikova, Lucie; Fiala, Lukas; Florian, Pavel; Cerny, Robert

2017-07-01

Material properties of electrically conductive cement-based materials with increased attention paid on electric and thermal properties were often studied in the last years. Both electric and thermal properties play an important role thanks to their possible utilization in various practical applications (e.g. snow-melting systems or building structures monitoring systems without the need of an external monitoring system). The DC/AC characteristics depend significantly on the electrical resistivity and the electrical capacity of bulk materials. With respect to the DC/AC characteristics of cement-based materials, such materials can be basically classified as electric insulators. In order to enhance them, various conductive admixtures such as those based on different forms of carbon, can be used. Typical representatives of carbon-based admixtures are carbon nanotubes (CNT), carbon fibers (CF), graphite powder (GP) and carbon black (CB). With an adequate amount of such admixtures, electric properties significantly change and new materials with higher added value can be prepared. However, other types of materials can be enhanced in the same way. Alkali-activated aluminosilicates (AAA) based on blast furnace slag are materials with high compressive strength comparable with cement-based materials. Moreover, the price of slag is lower than of Portland cement. Therefore, this paper deals with the study of thermal properties of this promising material with different concentrations of CNT. Within the paper a simple method of basic thermal parameters determination based on the thermal transient response to a heat power step is presented.

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.

Rapid laboratory investigation of the thermal properties of planetary analogues by using the EXTASE thermal probe.

NASA Astrophysics Data System (ADS)

Nadalini, R.; Extase Team

The thermal properties of the constituent materials of the upper meters of planets and planetary bodies are of extreme interest. During the design and the verification of various planetary missions, the need to model and test appropriate simulants in laboratory is often raised. To verify the thermal properties of deployed laboratory simulants, the EXTASE thermal probe is a fast, precise, and easy-to-use tool. EXTASE is a thermal profile probe, able to measure the temperature and inject heat into the selected material at 16 different locations along its 45cm long slender cylindrical body. It has been developed following the experience of MUPUS, with the purpose of observing such properties on Earth, in situ and in a short time. We have used EXTASE, under laboratory cold and standard conditions, on several sand mixtures, soils, granular and compact ices, under vacuum and at normal pressure levels, to collect a great number of time- and depth-dependent temperature curves that represent the thermal dynamical response of the material. At the same time, two independent models have been developed to verify the experimental results by reaching the same results with a simulation of the same process. The models, analytical and numerical, which account for all material parameters (conductivity, density, capacity), have been developed and fine tuned until their results are superposed to the experimental curves, thus allowing the determination of the distinct thermal properties. In addition, a test campaign is under planning to use EXTASE to determine, rapidly and efficiently, the thermal properties of various regolith simulants to be used in the simulation of planetary subsurface processes.

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.

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.

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).

Molecular Dynamics Modeling of Thermal Properties of Aluminum Near Melting Line

DOE Office of Scientific and Technical Information (OSTI.GOV)

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

2006-08-03

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.

Thermoelectric properties of bismuth telluride nanoplate thin films determined using combined infrared spectroscopy and first-principles calculation

NASA Astrophysics Data System (ADS)

Wada, Kodai; Tomita, Koji; Takashiri, Masayuki

2018-06-01

The thermoelectric properties of bismuth telluride (Bi2Te3) nanoplate thin films were estimated using combined infrared spectroscopy and first-principles calculation, followed by comparing the estimated properties with those obtained using the standard electrical probing method. Hexagonal single-crystalline Bi2Te3 nanoplates were first prepared using solvothermal synthesis, followed by preparing Bi2Te3 nanoplate thin films using the drop-casting technique. The nanoplates were joined by thermally annealing them at 250 °C in Ar (95%)–H2 (5%) gas (atmospheric pressure). The electronic transport properties were estimated by infrared spectroscopy using the Drude model, with the effective mass being determined from the band structure using first-principles calculations based on the density functional theory. The electrical conductivity and Seebeck coefficient obtained using the combined analysis were higher than those obtained using the standard electrical probing method, probably because the contact resistance between the nanoplates was excluded from the estimation procedure of the combined analysis method.

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

First principles electronic and thermal properties of some AlRE intermetallics

NASA Astrophysics Data System (ADS)

Srivastava, Vipul; Sanyal, Sankar P.; Rajagopalan, M.

2008-10-01

A study on structural and electronic properties of non-magnetic cubic B 2-type AlRE (RE=Sc, Y, La, Ce, Pr and Lu) intermetallics has been done theoretically. The self-consistent tight binding linear muffin tin orbital method is used to describe the electronic properties of these intermetallics at ambient and at high pressure. These compounds show metallic behavior under ambient conditions. The variation of density of states under compression indicates some possibility of structural phase transformation in AlLa, AlCe and AlPr. Thermal properties like Debye temperature and Grüneisen constant are calculated at T=0 K and at ambient pressure within the Debye-Grüneisen model and compared with the others’ theoretical results. Our results are in good agreement. We have also performed a pressure-induced variation of Debye temperature and have found a decrease in Debye temperature around 40 kbar in AlRE (RE=La, Ce, Pr) intermetallics.

Thermal properties of graphene under tensile stress

NASA Astrophysics Data System (ADS)

Herrero, Carlos P.; Ramírez, Rafael

2018-05-01

Thermal properties of graphene display peculiar characteristics associated to the two-dimensional nature of this crystalline membrane. These properties can be changed and tuned in the presence of applied stresses, both tensile and compressive. Here, we study graphene monolayers under tensile stress by using path-integral molecular dynamics (PIMD) simulations, which allows one to take into account quantization of vibrational modes and analyze the effect of anharmonicity on physical observables. The influence of the elastic energy due to strain in the crystalline membrane is studied for increasing tensile stress and for rising temperature (thermal expansion). We analyze the internal energy, enthalpy, and specific heat of graphene, and compare the results obtained from PIMD simulations with those given by a harmonic approximation for the vibrational modes. This approximation turns out to be precise at low temperatures, and deteriorates as temperature and pressure are increased. At low temperature, the specific heat changes as cp˜T for stress-free graphene, and evolves to a dependence cp˜T2 as the tensile stress is increased. Structural and thermodynamic properties display non-negligible quantum effects, even at temperatures higher than 300 K. Moreover, differences in the behavior of the in-plane and real areas of graphene are discussed, along with their associated properties. These differences show up clearly in the corresponding compressibility and thermal expansion coefficient.

Acoustic and thermal properties of tissue

NASA Astrophysics Data System (ADS)

Retat, L.; Rivens, I.; ter Haar, G. R.

2012-10-01

Differences in ultrasound (US) and thermal properties of abdominal soft tissues may affect the delivery of thermal therapies such as high intensity focused ultrasound and may provide a basis for US monitoring of such therapies. 21 rat livers were obtained, within one hour of surgical removal. For a single liver, 3 lobes were selected and each treated in one of 3 ways: maintained at room temperature, water bath heated to 50°C ± 1°C for 10 ± 0.5 minutes, or water bath heated to 60°C ± 1°C for 10 ± 0.6 minutes. The attenuation coefficient, speed of sound and thermal conductivity of fresh rat liver was measured. The attenuation coefficients and speed of sound were measured using the finite-amplitude insertion-substitution (FAIS) method. For each rat liver, the control and treated lobes were scanned using a pair of weakly focused 2.5 MHz Imasonic transducers over the range 1.8 to 3 MHz. The conductivity measurement apparatus was designed to provide one-dimensional heat flow through each specimen using a combination of insulation, heat source and heat sink. Using 35 MHz US images to determine the volume of air trapped in the system, the thermal conductivity was corrected using a simulation based on the Helmhotz bio-heat equation. The process of correlating these results with biological properties is discussed.

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.

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. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Mathematical Calculations Of Heat Transfer For The CNC Deposition Platform Based On Chemical Thermal Method

NASA Astrophysics Data System (ADS)

Essa, Mohammed Sh.; Chiad, Bahaa T.; Hussein, Khalil A.

2018-05-01

Chemical thermal deposition techniques are highly depending on deposition platform temperature as well as surface substrate temperatures, so in this research thermal distribution and heat transfer was calculated to optimize the deposition platform temperature distribution, determine the power required for the heating element, to improve thermal homogeneity. Furthermore, calculate the dissipated thermal power from the deposition platform. Moreover, the thermal imager (thermal camera) was used to estimate the thermal destitution in addition to, the temperature allocation over 400cm2 heated plate area. In order to reach a plate temperature at 500 oC, a plate supported with an electrical heater of power (2000 W). Stainless steel plate of 12mm thickness was used as a heated plate and deposition platform and subjected to lab tests using element analyzer X-ray fluorescence system (XRF) to check its elemental composition and found the grade of stainless steel and found to be 316 L. The total heat losses calculated at this temperature was 612 W. Homemade heating element was used to heat the plate and can reach 450 oC with less than 15 min as recorded from the system.as well as the temperatures recorded and monitored using Arduino/UNO microcontroller with cold-junction-compensated K-thermocouple-to-digital converter type MAX6675.

Measurement of thermal conductivity and thermal diffusivity using a thermoelectric module

NASA Astrophysics Data System (ADS)

Beltrán-Pitarch, Braulio; Márquez-García, Lourdes; Min, Gao; García-Cañadas, Jorge

2017-04-01

A proof of concept of using a thermoelectric module to measure both thermal conductivity and thermal diffusivity of bulk disc samples at room temperature is demonstrated. The method involves the calculation of the integral area from an impedance spectrum, which empirically correlates with the thermal properties of the sample through an exponential relationship. This relationship was obtained employing different reference materials. The impedance spectroscopy measurements are performed in a very simple setup, comprising a thermoelectric module, which is soldered at its bottom side to a Cu block (heat sink) and thermally connected with the sample at its top side employing thermal grease. Random and systematic errors of the method were calculated for the thermal conductivity (18.6% and 10.9%, respectively) and thermal diffusivity (14.2% and 14.7%, respectively) employing a BCR724 standard reference material. Although errors are somewhat high, the technique could be useful for screening purposes or high-throughput measurements at its current state. This new method establishes a new application for thermoelectric modules as thermal properties sensors. It involves the use of a very simple setup in conjunction with a frequency response analyzer, which provides a low cost alternative to most of currently available apparatus in the market. In addition, impedance analyzers are reliable and widely spread equipment, which facilities the sometimes difficult access to thermal conductivity facilities.

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Picolloto, A. M.; Mariucci, V. V. G.; Szpak, W.

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 applicationmore » 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)« less

"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.

A short history of nomograms and tables used for thermal radiation calculations

NASA Astrophysics Data System (ADS)

Stewart, Seán. M.; Johnson, R. Barry

2016-09-01

The theoretical concept of a perfect thermal radiator, the blackbody, was first introduced by the German physicist Gustav Robert Kirchhoff in 1860. By the latter half of the nineteenth century it had become the object of intense theoretical and experimental investigation. While an attempt at trying to theoretically understand the behavior of radiation emitted from a blackbody was undertaken by many eminent physicists of the day, its solution was not found until 1900 when Max Planck put forward his now famous law for thermal radiation. Today, of course, understanding blackbody behavior is vitally important to many fields including infrared systems, illumination, pyrometry, spectroscopy, astronomy, thermal engineering, cryogenics, and meteorology. Mathematically, the form Planck's law takes is rather cumbersome meaning calculations made with it before the advent of modern computers were rather tedious, dramatically slowing the process of computation. Fortunately, during those early days of the twentieth century researchers quickly realized Planck's equation, and the various functions closely related to it, readily lend themselves to being given a graphical, mechanical, or numerically tabulated form for their evaluation. The first of these computational aids to appear were tables. These arose shortly after Planck introduced his equation, were produced in the greatest number, and remained unsurpassed in their level of accuracy compared to all other aids made. It was also not long before nomograms designed to aid thermal radiation calculations appeared. Essentially a printed chart and requiring nothing more than a straightedge to use, nomograms were cheap and extremely easy to use. Facilitating instant answers to a range of quantities relating to thermal radiation, a number were produced and the inventiveness displayed in some was quite remarkable. In this paper we consider the historical development of many of the nomograms and tables developed and used by generations

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.

Wide-range measurement of thermal effusivity using molybdenum thin film with low thermal conductivity for thermal microscopes

NASA Astrophysics Data System (ADS)

Miyake, Shugo; Matsui, Genzou; Ohta, Hiromichi; Hatori, Kimihito; Taguchi, Kohei; Yamamoto, Suguru

2017-07-01

Thermal microscopes are a useful technology to investigate the spatial distribution of the thermal transport properties of various materials. However, for high thermal effusivity materials, the estimated values of thermophysical parameters based on the conventional 1D heat flow model are known to be higher than the values of materials in the literature. Here, we present a new procedure to solve the problem which calculates the theoretical temperature response with the 3D heat flow and measures reference materials which involve known values of thermal effusivity and heat capacity. In general, a complicated numerical iterative method and many thermophysical parameters are required for the calculation in the 3D heat flow model. Here, we devised a simple procedure by using a molybdenum (Mo) thin film with low thermal conductivity on the sample surface, enabling us to measure over a wide thermal effusivity range for various materials.

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.

High pressure elasticity and thermal properties of depleted uranium

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jacobsen, M. K., E-mail: mjacobsen@lanl.gov; Velisavljevic, N., E-mail: nenad@lanl.gov

2016-04-28

Studies of the phase diagram of uranium have revealed a wealth of high pressure and temperature phases. Under ambient conditions the crystal structure is well defined up to 100 gigapascals (GPa), but very little information on thermal conduction or elasticity is available over this same range. This work has applied ultrasonic interferometry to determine the elasticity, mechanical, and thermal properties of depleted uranium to 4.5 GPa. Results show general strengthening with applied load, including an overall increase in acoustic thermal conductivity. Further implications are discussed within. This work presents the first high pressure studies of the elasticity and thermal properties ofmore » depleted uranium metal and the first real-world application of a previously developed containment system for making such measurements.« less

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.

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.

Synthesis and characterization of oligobenzimidazoles: Electrochemical, electrical, optical, thermal and rectification properties

NASA Astrophysics Data System (ADS)

Anand, Siddeswaran; Muthusamy, Athianna

2018-03-01

A series of benzimidazole monomers, (2-(2, 4-dihydroxyphenyl)-1H-benzimidazol-5-yl)(phenyl) methanone (BIKH), 2-(3-ethoxy-2-hydroxyphenyl)-1H-benzo [d]imidazole-5-yl) (phenyl) methanone (BIKE) and 2-(5-bromo-2-hydroxyphenyl)-1H-benzo [d]imidazole-5-yl) (phenyl) methanone (BIKB) were prepared by condensing three substituted aromatic aldehydes with 3, 4-diaminobenzophenone. In aqueous alkaline medium the benzimidazoles were converted in to oligomers by oxidative polycondensation using NaOCl as oxidant. The formation of monomers and oligomers were confirmed with 1H, 13C NMR, FT-IR, and UV-visible spectroscopic techniques. The oligomers were investigated for their optical, electrical, electrochemical and thermal properties. The electrochemical and optical band gaps of monomers and oligomers were calculated using both UV-visible spectroscopy and cyclic voltametry respectively. The band gap values of monomers are compared with band gap values obtained from quantum theoretical calculations with DFT. The electrical conductivity studies of iodine doped and undoped oligomers were done using two point probe technique. It is found that these values are showing good correlation with the charge densities on imidazole nitrogen obtained from Huckel method. The conductivity of oligomers increases with increase in iodine vapour contact time. The dielectric properties of oligomers have been investigated at different temperature and frequency. The dielectric measurement data were used to calculate the AC conductivity and activation energy of oligomers. Oligomer OBIKH is having greater thermal stability due to its number of chain propagation sites than other oligomers and is shown by its high carbines residue of around 60% at 600 °C in thermogravimetric analysis. I-V characteristics of oligobenzimidazole p-n diodes have shown good rectifying nature in the range -4 to 4 V.

Calculation of the Naval Long and Short Waste Package Three-Dimensional Thermal Interface Temperatures

DOE Office of Scientific and Technical Information (OSTI.GOV)

H. Marr

2006-10-25

The purpose of this calculation is to evaluate the thermal performance of the Naval Long and Naval Short spent nuclear fuel (SNF) waste packages (WP) in the repository emplacement drift. The scope of this calculation is limited to the determination of the temperature profiles upon the surfaces of the Naval Long and Short SNF waste package for up to 10,000 years of emplacement. The temperatures on the top of the outside surface of the naval canister are the thermal interfaces for the Naval Nuclear Propulsion Program (NNPP). The results of this calculation are intended to support Licensing Application design activities.

Thermal properties of spinel based solid solutions

NASA Astrophysics Data System (ADS)

O'Hara, Kelley Rae

Solid solution formation in spinel based systems proved to be a viable approach to decreasing thermal conductivity. Samples with systematically varied additions of MgGa2O4 to MgAl2O 4 were prepared and thermal diffusivity was measured using the laser flash technique. Additionally, heat capacity was measured using differential scanning calorimetry and modeled for the MgAl2O4-MgGa 2O4 system. At 200°C thermal conductivity decreased 24% with a 5 mol% addition of MgGa2O4 to the system. The solid solution continued to decrease the thermal conductivity by 13% up to 1000°C with 5 mol% addition. The decrease in thermal conductivity ultimately resulted in a decrease in heat flux when applied to a theoretical furnace lining, which could lead to energy savings in industrial settings. The MgAl2O4-Al2O3 phase equilibria was investigated to fully understand the system and the thermal properties at elevated temperatures. The solvus line between MgAl2O4 and Al2O3 has been defined at 79.6 wt% Al 2O3 at 1500°C, 83.0 wt% Al2O4 at 1600°C, and 86.5 wt% Al2O3 at 1700°C. A metastable region has been identified at temperatures up to 1700°C which could have significant implications for material processing and properties. The spinel solid solution region has been extended to form an infinite solid solution with Al2O3 at elevated temperatures. A minimum in melting at 1975°C and a chemistry of 96 wt% Al2O3 rather than a eutectic is present. Thermal properties in the MgAl2O4-Al2O 3 system were investigated in both the single phase solid solution region and the two phase region. The thermal diffusivity decreased through the MgAl 2O4 solid solution region and was at a minimum through the entire metastable (nucleation and growth) region. As Al2O 3 became present as a second phase the thermal diffusivity increased with Al2O3 content. There was an 11.7% increase in thermal diffusivity with a change in overall chemistry of 85.20 wt% Al2O 3 to 87.71 wt% Al2O3, due to the drastic change in

Nanoscale thermal transport: Theoretical method and application

NASA Astrophysics Data System (ADS)

Zeng, Yu-Jia; Liu, Yue-Yang; Zhou, Wu-Xing; Chen, Ke-Qiu

2018-03-01

With the size reduction of nanoscale electronic devices, the heat generated by the unit area in integrated circuits will be increasing exponentially, and consequently the thermal management in these devices is a very important issue. In addition, the heat generated by the electronic devices mostly diffuses to the air in the form of waste heat, which makes the thermoelectric energy conversion also an important issue for nowadays. In recent years, the thermal transport properties in nanoscale systems have attracted increasing attention in both experiments and theoretical calculations. In this review, we will discuss various theoretical simulation methods for investigating thermal transport properties and take a glance at several interesting thermal transport phenomena in nanoscale systems. Our emphasizes will lie on the advantage and limitation of calculational method, and the application of nanoscale thermal transport and thermoelectric property. Project supported by the Nation Key Research and Development Program of China (Grant No. 2017YFB0701602) and the National Natural Science Foundation of China (Grant No. 11674092).

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.

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.

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.

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.

Estimating thermal diffusivity and specific heat from needle probe thermal conductivity data

USGS Publications Warehouse

Waite, W.F.; Gilbert, L.Y.; Winters, W.J.; Mason, D.H.

2006-01-01

Thermal diffusivity and specific heat can be estimated from thermal conductivity measurements made using a standard needle probe and a suitably high data acquisition rate. Thermal properties are calculated from the measured temperature change in a sample subjected to heating by a needle probe. Accurate thermal conductivity measurements are obtained from a linear fit to many tens or hundreds of temperature change data points. In contrast, thermal diffusivity calculations require a nonlinear fit to the measured temperature change occurring in the first few tenths of a second of the measurement, resulting in a lower accuracy than that obtained for thermal conductivity. Specific heat is calculated from the ratio of thermal conductivity to diffusivity, and thus can have an uncertainty no better than that of the diffusivity estimate. Our thermal conductivity measurements of ice Ih and of tetrahydrofuran (THF) hydrate, made using a 1.6 mm outer diameter needle probe and a data acquisition rate of 18.2 pointss, agree with published results. Our thermal diffusivity and specific heat results reproduce published results within 25% for ice Ih and 3% for THF hydrate. ?? 2006 American Institute of Physics.

Improvement of calculation method for electrical parameters of short network of ore-thermal furnaces

NASA Astrophysics Data System (ADS)

Aliferov, A. I.; Bikeev, R. A.; Goreva, L. P.

2017-10-01

The paper describes a new calculation method for active and inductive resistance of split interleaved current leads packages in ore-thermal electric furnaces. The method is developed on basis of regression analysis of dependencies of active and inductive resistances of the packages on their geometrical parameters, mutual disposition and interleaving pattern. These multi-parametric calculations have been performed with ANSYS software. The proposed method allows solving split current lead electrical parameters minimization and balancing problems for ore-thermal furnaces.

One-dimensional thermal evolution calculation based on a mixing length theory: Application to Saturnian icy satellites

NASA Astrophysics Data System (ADS)

Kamata, S.

2017-12-01

Solid-state thermal convection plays a major role in the thermal evolution of solid planetary bodies. Solving the equation system for thermal evolution considering convection requires 2-D or 3-D modeling, resulting in large calculation costs. A 1-D calculation scheme based on mixing length theory (MLT) requires a much lower calculation cost and is suitable for parameter studies. A major concern for the MLT scheme is its accuracy due to a lack of detailed comparisons with higher dimensional schemes. In this study, I quantify its accuracy via comparisons of thermal profiles obtained by 1-D MLT and 3-D numerical schemes. To improve the accuracy, I propose a new definition of the mixing length (l), which is a parameter controlling the efficiency of heat transportation due to convection. Adopting this new definition of l, I investigate the thermal evolution of Dione and Enceladus under a wide variety of parameter conditions. Calculation results indicate that each satellite requires several tens of GW of heat to possess a 30-km-thick global subsurface ocean. Dynamical tides may be able to account for such an amount of heat, though their ices need to be highly viscous.

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. Copyright © 2014 Elsevier Ltd. All rights reserved.

Polarization, excited states, trans-cis properties and anisotropy of thermal and electrical conductivity of the 4-(phenyldiazenyl)aniline in PVA matrix

NASA Astrophysics Data System (ADS)

Shahab, Siyamak; Filippovich, Liudmila; Sheikhi, Masoome; Kumar, Rakesh; Dikusar, Evgenij; Yahyaei, Hooriye; Muravsky, Alexander

2017-08-01

In the present work, Polarization, Excited States, Trans-Cis (E → Z) Isomerization Properties and Anisotropy of Thermal and Electrical Conductivity of the 4-(phenyldiazenyl)aniline in the presence of polyvinyl alcohol (PVA) matrix were studied. DFT, UV/Vis, IR-Spectroscopies and Indicator Method were used for Determination of Thermal Conductivity of polymer films. The absorption spectra of the 4-(phenyldiazenyl)aniline in dimethylformamide (DMF) solvent and in aqueous medium were calculated. The nature of absorption peaks of the 4-(phenyldiazenyl)aniline in the UV/Vis spectral regions were interpreted. The solvent effect on the absorption spectrum of the 4-(phenyldiazenyl)aniline has established. The molecular HOMO-LUMO, excitation energies and oscillator strengths for E and Z isomers of the 4-(phenyldiazenyl)aniline have also been calculated and presented. Optical Properties of the PVA-films containing 4-(phenyldiazenyl)aniline have been also investigated. Polarizing Efficiency (PE) of obtained PVA-film is 98-99% at Stretching Degree (Rs) 3.5. Anisotropy of thermal and electrical conductivity of PVA-films containing E and Z isomers of the 4-(phenyldiazenyl)aniline was also measured and discussed.

Thermal Expansion Properties of Aerospace Materials

NASA Technical Reports Server (NTRS)

Green, E. F.

1969-01-01

Thermal expansion properties of materials used in aerospace systems are compiled into a single handbook. The data, derived from experimental measurements supplemented by information from literature sources, are presented in charts and tables arranged in two sections, covering cryogenic and elevated temperatures.

The effects of MWNT on thermal conductivity and thermal mechanical properties of epoxy

NASA Astrophysics Data System (ADS)

Ismadi, A. I.; Othman, R. N.

2017-12-01

Multiwall nanotube (MWNT) was used as filler in various studies to improve thermal conductivity and mechanical properties of epoxy. Present study varied different weight loading (0, 0.1 %, 0.5 %, 1 %, 1.5 %, 3 % and 5 %) of MWNT in order to observe the effects on the epoxy. Nanocomposite was analyzed by dynamic-mechanical thermal analyser (DMTA) and KD2 pro analyzer. DMTA measured storage modulus (E') and glass transition temperature (Tg) of the nanocomposite. Result showed that Tg value of neat epoxy is higher than all MWNT epoxy nanocomposite. Tg values drop from 81.55 °C (neat epoxy) to 65.03 °C (at 0.1 wt%). This may happen due to the agglomeration of MWNT in the epoxy. However, Tg values increases with the increase of MWNT wt%. Tg values increased from 65.03 °C to 78.53 °C at 1 wt%. Increment of storage modulus (E') at 3 °C (glassy region) was observed as the MWNT loading increases. Maximum value of E' during glassy region was observed to be at 5 wt% with (7.26±0.7) E+08 Pa compared to neat epoxy. On the contrary, there is slight increased and slight decreased with E' values at 100 °C (rubbery region) for all nanocomposite. Since epoxy exhibits low thermal conductivity properties, addition of MWNT has enhanced the properties. Optimum value of thermal conductivity was observed at 3 wt%. The values increased up to 9.03 % compared to neat epoxy. As expected, the result showed decrease value in thermal conductivity at 5 wt% as a result of agglomeration of MWNT in the epoxy.

Thermal conductivity calculation of nano-suspensions using Green-Kubo relations with reduced artificial correlations.

PubMed

Muraleedharan, Murali Gopal; Sundaram, Dilip Srinivas; Henry, Asegun; Yang, Vigor

2017-04-20

The presence of artificial correlations associated with Green-Kubo (GK) thermal conductivity calculations is investigated. The thermal conductivity of nano-suspensions is calculated by equilibrium molecular dynamics (EMD) simulations using GK relations. Calculations are first performed for a single alumina (Al 2 O 3 ) nanoparticle dispersed in a water medium. For a particle size of 1 nm and volume fraction of 9%, results show enhancements as high as 235%, which is much higher than the Maxwell model predictions. When calculations are done with multiple suspended particles, no such anomalous enhancement is observed. This is because the vibrations in alumina crystal can act as low frequency perturbations, which can travel long distances through the surrounding water medium, characterized by higher vibration frequencies. As a result of the periodic boundaries, they re-enter the system resulting in a circular resonance of thermal fluctuations between the alumina particle and its own image, eventually leading to artificial correlations in the heat current autocorrelation function (HCACF), which when integrated yields abnormally high thermal conductivities. Adding more particles presents 'obstacles' with which the fluctuations interact and get dissipated, before they get fed back to the periodic image. A systematic study of the temporal evolution of HCACF indicates that the magnitude and oscillations of artificial correlations decrease substantially with increase in the number of suspended nanoparticles.

Thermal properties of Bentonite Modified with 3-aminopropyltrimethoxysilane

NASA Astrophysics Data System (ADS)

Pramono, E.; Pratiwi, W.; Wahyuningrum, D.; Radiman, C. L.

2018-03-01

Chemical modifications of Bentonite (BNT) clay have been carried out by using 3-aminoprophyltrimethoxysilane (APS) in various solvent media. The degradation properties of products (BNTAPS) were characterized by thermogravimetric analysis (TGA). Samples were heated at 30 to 700°C with a heating rate 10 deg/min, and the total silane-grafted amount was determined by calculating the weight loss at 200 – 600°C. The thermogram of TGA showed that there were three main decomposition regions which are attributed to the elimination of physically adsorbed water, decomposition of silane and dehydroxylation of Bentonite. High weight loss attributed to the thermal decomposition of silane was observed between 200 to 550°C. Quantitative analysis of grafted silane results high silane loaded using a solvent with high surface energy, which indicates the type of solvent affected interaction and adsorption of APS in BNT platelets.

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.

Waxy soft white wheat: extrusion characteristics and thermal and rheological properties

USDA-ARS?s Scientific Manuscript database

Waxy wheat flour was analyzed for its thermal and rheological properties and extruded to understand its processing characteristics. Comparisons were made with normal soft white wheat flour to identify extrusion differences under the same conditions. The thermal and rheological properties through Rap...

Properties of C4F7N–CO2 thermal plasmas: thermodynamic properties, transport coefficients and emission coefficients

NASA Astrophysics Data System (ADS)

Wu, Yi; Wang, Chunlin; Sun, Hao; Murphy, Anthony B.; Rong, Mingzhe; Yang, Fei; Chen, Zhexin; Niu, Chunpin; Wang, Xiaohua

2018-04-01

The thermophysical properties, including composition, thermodynamic properties, transport coefficients and net emission coefficients, of thermal plasmas formed from pure iso-C4 perfluoronitrile C4F7N and C4F7N–CO2 mixtures are calculated for temperatures from 300 to 30 000 K and pressures from 0.1 to 20 atm. These gases have received much attention as alternatives to SF6 for use in circuit breakers, due to the low global warming potential and good dielectric properties of C4F7N. Since the parameters of the large molecules formed in the dissociation of C4F7N are unavailable, the partition function and enthalpy of formation were calculated using computational chemistry methods. From the equilibrium composition calculations, it was found that when C4F7N is mixed with CO2, CO2 can capture C atoms from C4F7N, producing CO, since the system consisting of small molecules such as CF4 and CO has lower energy at room temperature. This is in agreement with previous experimental results, which show that CO dominates the decomposition products of C4F7N–CO2 mixtures; it could limit the repeated breaking performance of C4F7N. From the point of view of chemical stability, the mixing ratio of CO2 should therefore be chosen carefully. Through comparison with common arc quenching gases (including SF6, CF3I and C5F10O), it is found that for the temperature range for which electrical conductivity remains low, pure C4F7N has similar ρC p (product of mass density and specific heat) properties to SF6, and higher radiative emission coefficient, properties that are correlated with good arc extinguishing capability. For C4F7N–CO2 mixtures, the electrical conductivity is very close to that of SF6 while the ρC p peak at 7000 K caused by decomposition of CO implies inferior interruption capability to that of SF6. The calculated properties will be useful in arc simulations.

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

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.

Impacts of doping on thermal and thermoelectric properties of nanomaterials.

PubMed

Zhang, Gang; Li, Baowen

2010-07-01

Thermal transport in nanoscale structures has attracted an increasing interest in the last two decades. On the one hand, the low dimensional nanostructured materials are platforms for testing novel phonon transport theories. On the other hand, nanomaterials are promising candidates for nanoscale on-chip coolers. This review is focused on the thermal conductance, thermoelectric property, and impacts of doping on these properties.

Thermal Properties of Algerian Diatomite, Study of the Possibility to Its Use in the Thermal Insulation

NASA Astrophysics Data System (ADS)

Hamdi, Boualem; Hamdi, Safia

The chemical and physical properties of a Algerian diatomite were given before and after heat treatment and chemical with an aim of a use in the heat insulation of constructions. The preliminary results obtained showed that this material is extremely porous (porosity >70 %), characterized of a low density and a very low thermal conductivity. These promising properties support the use of this local material in the thermal insulation.

Thermal transport in boron nitride nanotorus—towards a nanoscopic thermal shield

NASA Astrophysics Data System (ADS)

Loh, G. C.; Baillargeat, D.

2013-11-01

Nanotori, or nanorings, are topological variants of nanotubes and are conceived to have different properties from their tubular form. In this study, the toroidal arrangement of boron nitride is introduced. Using classical molecular dynamics simulations, the thermal behaviour (thermal conductivity and thermal stability) of the boron nitride nanotorus and its relationship with the structural characteristics are investigated. Its circumferential thermal rectification strength displays a linear dependence on the bending coefficient of the nanostructure. Surface kinks are relatively inconsequential on its circumferential mode of conduction, as compared to its axial sense. The circumferential conductivity in the diffusive regime is calculated to be approximately 10 W/m K, while the axial conductivity is more than tenfold of this value. All nanotori with different toroidal characters show excellent thermal stability at extremely high temperatures approaching 3400 K. With consideration to its favourable properties, a thermal shield made up of a parallel row of nanotori is proposed as a nanoscale thermal insulation device.

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.

Effects of nanosized constriction on thermal transport properties of graphene

PubMed Central

2014-01-01

Thermal transport properties of graphene with nanosized constrictions are investigated using nonequilibrium molecular dynamics simulations. The results show that the nanosized constrictions have a significant influence on the thermal transport properties of graphene. The thermal resistance of the nanosized constrictions is on the order of 107 to 109 K/W at 150 K, which reduces the thermal conductivity by 7.7% to 90.4%. It is also found that the constriction resistance is inversely proportional to the width of the constriction and independent of the heat current. Moreover, we developed an analytical model for the ballistic thermal resistance of the nanosized constrictions in two-dimensional nanosystems. The theoretical prediction agrees well with the simulation results in this paper, which suggests that the thermal transport across the nanosized constrictions in two-dimensional nanosystems is ballistic in nature. PACS 65.80.CK; 61.48.Gh; 63.20.kp; 31.15.xv PMID:25232292

Ab initio study of the structural, electronic, elastic and thermal conductivity properties of SrClF with pressure effects

NASA Astrophysics Data System (ADS)

Lv, Zhen-Long; Cui, Hong-Ling; Wang, Hui; Li, Xiao-Hong; Ji, Guang-Fu

2017-04-01

SrClF is an important optical crystal and can be used as pressure gauge in diamond anvil cell at high pressure. In this work, we performed a systematic study on the structural, electronic and elastic properties of SrClF under pressure, as well as its thermal conductivity, by first-principles calculation. Different exchange-correlation functionals were tested and PBESOL was finally chosen to study these properties of SrClF. Studies reveal that SrClF has a bulk modulus of about 56.2 GPa (by fitting equation of states) or 54.3 GPa (derived from elastic constants), which agree well with the experimental result. SrClF is mechanically and dynamically stable up to 50 GPa. Its elastic constants increase with the applied pressure, but its mechanical anisotropy deteriorates as the pressure increases. Investigation of its electronic properties reveals that SrClF is a direct band-gap insulator with a gap value of 5.73 eV at 0 GPa, which decreases with the increasing pressure and the reason is found by analysing the partial density of states. Based on the calculated phonon dispersion curves, thermal conductivity of SrClF is predicated. At ambient conditions, the predicted thermal conductivity is about 3.74 Wm-1 K-1, while that obtained using the simplified Slack model give a slightly larger value of 4.62 Wm-1 K-1.

Multi-layer structures with thermal and acoustic properties for building rehabilitation

NASA Astrophysics Data System (ADS)

Bessa, J.; Mota, C.; Cunha, F.; Merino, F.; Fangueiro, R.

2017-10-01

This work compares the use of different sustainable materials in the design of multilayer structures for the rehabilitation of buildings in terms of thermal and acoustic properties. These structures were obtained by compression moulding and thermal and acoustic tests were further carried out for the quantification of the respective insulation properties of composite materials obtained. The experimental results show that the use of polyurethane (PUR) foams and jute fabric reinforcing biocomposites promotes interesting properties of thermal and acoustic insulation. A multi-layer structure composed by PUR foam on the intermediate layer revealed thermal resistances until 0.272 m2 K W-1. On the other hand, the use of jute fabric reinforcing biocomposites on exterior layer promoted a noise reduction at 500 Hz until 8.3 dB. These results allow to conclude that the use of PUR foams and jute fabric reinforcing biocomposites can be used successfully in rehabilitation of buildings, when the thermal and acoustic insulation is looked for.

All-optical technique for measuring thermal properties of materials at static high pressure

NASA Astrophysics Data System (ADS)

Pangilinan, G. I.; Ladouceur, H. D.; Russell, T. P.

2000-10-01

The development and implementation of an all-optical technique for measuring thermal transport properties of materials at high pressure in a gem anvil cell are reported. Thermal transport properties are determined by propagating a thermal wave in a material subjected to high pressures, and measuring the temperature as a function of time using an optical sensor embedded downstream in the material. Optical beams are used to deposit energy and to measure the sensor temperature and replace the resistive heat source and the thermocouples of previous methods. This overcomes the problems introduced with pressure-induced resistance changes and the spatial limitations inherent in previous high-pressure experimentation. Consistent with the heat conduction equation, the material's specific heat, thermal conductivity, and thermal diffusivity (κ) determine the sensor's temperature rise and its temporal profile. The all-optical technique described focuses on room-temperature thermal properties but can easily be applied to a wide temperature range (77-600 K). Measurements of thermal transport properties at pressure up to 2.0 GPa are reported, although extension to much higher pressures are feasible. The thermal properties of NaCl, a commonly used material for high-pressure experiments are measured and shown to be consistent with those obtained using the traditional methods.

Thermophysical Properties of Polymer Materials with High Thermal Conductivity

NASA Astrophysics Data System (ADS)

Lebedev, S. M.; Gefle, O. S.; Dneprovskii, S. N.; Amitov, E. T.

2015-06-01

Results of studies on the main thermophysical properties of new thermally conductive polymer materials are presented. It is shown that modification of polymer dielectrics by micron-sized fillers allows thermally conductive materials with thermal conductivity not less than 2 W/(m K) to be produced, which makes it possible to use such materials as cooling elements of various electrical engineering and semiconductor equipment and devices.

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.

Excellent Thermoelectric Properties in monolayer WSe2 Nanoribbons due to Ultralow Phonon Thermal Conductivity.

PubMed

Wang, Jue; Xie, Fang; Cao, Xuan-Hao; An, Si-Cong; Zhou, Wu-Xing; Tang, Li-Ming; Chen, Ke-Qiu

2017-01-25

By using first-principles calculations combined with the nonequilibrium Green's function method and phonon Boltzmann transport equation, we systematically investigate the influence of chirality, temperature and size on the thermoelectric properties of monolayer WSe 2 nanoribbons. The results show that the armchair WSe 2 nanoribbons have much higher ZT values than zigzag WSe 2 nanoribbons. The ZT values of armchair WSe 2 nanoribbons can reach 1.4 at room temperature, which is about seven times greater than that of zigzag WSe 2 nanoribbons. We also find that the ZT values of WSe 2 nanoribbons increase first and then decrease with the increase of temperature, and reach a maximum value of 2.14 at temperature of 500 K. It is because the total thermal conductance reaches the minimum value at 500 K. Moreover, the impact of width on the thermoelectric properties in WSe 2 nanoribbons is not obvious, the overall trend of ZT value decreases lightly with the increasing temperature. This trend of ZT value originates from the almost constant power factor and growing phonon thermal conductance.

Influence of point defects on the thermal conductivity in FeSi

NASA Astrophysics Data System (ADS)

Stern, Robin; Wang, Tao; Carrete, Jesús; Mingo, Natalio; Madsen, Georg K. H.

2018-05-01

The unique transport properties of B20 FeSi have been investigated for decades. The progress in theoretical calculations allows the explanation and prediction of more and more of such properties. In this paper we investigate the lattice thermal conductivity of FeSi. Calculation for pristine FeSi severely overestimates the lattice thermal conductivity compared to experiment. We point out that the defect concentration can be considerably larger than indicated by the Hall coefficient. The defect formation energies are calculated and it is found that a substantial amount of iron vacancies can form at thermal equilibrium. These will lead to an increased phonon scattering. To explain the thermal conductivity of FeSi, we consider phonon-phonon, isotope, and phonon-defect scattering to assess possible scattering mechanisms. The calculated thermal conductivities indicate that phonon-defect scattering is important in order to explain the reported experimental values.

Effects of Thermal Exposure on Properties of Al-Li Alloys

NASA Technical Reports Server (NTRS)

Shah, Sandeep; Wells, Doug; Stanton, William; Lawless, Kirby; Russell, Carolyn; Wagner, John; Domack, Marcia; Babel, Henry; Farahmand, Bahram; Schwab, David;

High pressure elasticity and thermal properties of depleted uranium

DOE PAGES

Jacobsen, M. K.; Velisavljevic, N.

2016-04-28

Studies of the phase diagram of uranium have revealed a wealth of high pressure and temperature phases. Under ambient conditions the crystal structure is well defined up to 100 gigapascals (GPa), but very little information on thermal conduction or elasticity is available over this same range. This work has applied ultrasonic interferometry to determine the elasticity, mechanical, and thermal properties of depleted uranium to 4.5 GPa. Results show general strengthening with applied load, including an overall increase in acoustic thermal conductivity. Further implications are discussed within. Lastly, this work presents the first high pressure studies of the elasticity and thermalmore » properties of depleted uranium metal and the first real-world application of a previously developed containment system for making such measurements.« less

Linear, non-linear and thermal properties of single crystal of LHMHCl

NASA Astrophysics Data System (ADS)

Kulshrestha, Shobha; Shrivastava, A. K.

2018-05-01

The single crystal of amino acid of L-histidine monohydrochloride was grown by slow evaporation technique at room temperature. High optical quality and appropriate size of crystals were grown under optimized growth conditions. The grown crystals were transparent. Crystals are characterized with different characterizations such as Solubility test, UV-Visible, optical band gap (Eg). With the help of optical data to be calculate absorption coefficient (α), extinction coefficient (k), refractive index (n), dielectric constant (ɛ). These optical constants are shows favorable conditions for photonics devices. Second harmonic generation (NLO) test show the green light emission which is confirm that crystal have properties for laser application. Thermal stability of grown crystal is confirmed by TG/DTA.

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.

Study of an experimental methodology for thermal properties diagnostic of building envelop

NASA Astrophysics Data System (ADS)

Yang, Yingying; Sempy, Alain; Vogt Wu, Tingting; Sommier, Alain; Dumoulin, Jean; Batsale, Jean Christophe

2017-04-01

measured data from different sensors were analysed and compared. The emissivity of wall surface and treated sensor surfaces were evaluated by using an IR camera with an adapted post-processing. Then, convective and radiative heat fluxes, at wall level, were estimated. Finally, the wall thermal properties can be calculated by using the measured temperatures and estimated heat fluxes using a dedicated thermal quadrupoles heat transfer model and an inverse method. This study aims at providing some guidelines for the choice of sensors, measurements protocol and adapted inverse model to be tested in real conditions on pilot situ scale. Aknowledgments : The Authors are very grateful to H2020 Built2Spec project for supporting this work.

Electronic Structure, Optical and Transport Properties of Double Perovskite La2NbMnO6: A Theoretical Understanding from DFT Calculations

NASA Astrophysics Data System (ADS)

Parrey, Khursheed Ahmad; Khandy, Shakeel Ahmad; Islam, Ishtihadah; Laref, Amel; Gupta, Dinesh C.; Niazi, Asad; Aziz, Anver; Ansari, S. G.; Khenata, R.; Rubab, Seemin

2018-03-01

Double perovskite La2NbMnO6 was systematically studied using the first-principles calculations. The structural, electronic, optical and transport properties of this compound were calculated. Spin resolved band structure predicted this material as a half-metal with an energy gap of 3.75 eV in spin down state. The optical coefficients including optical conductivity, reflectivity and electron energy loss are calculated for photon energy up to 30.00 eV to understand the optical response of this perovskite. The strong absorption of all the ultraviolet and infrared frequencies of the spectrum by this material may suggest the potential application of this material for the optoelectronic devices in ultraviolet and infra-red region. Also, the thermoelectric properties with a speculation from the half-metallic electronic structure are reported. Subsequently, the Seebeck coefficient, electrical and thermal conductivity coefficients are calculated to predict the thermoelectric figure of merit (zT), the maximum of which is found out to be 0.14 at 800 K.

Theoretical prediction of the electronic transport properties of the Al-Cu alloys based on the first-principle calculation and Boltzmann transport equation

NASA Astrophysics Data System (ADS)

Choi, Garam; Lee, Won Bo

Metal alloys, especially Al-based, are commonly-used materials for various industrial applications. In this paper, the Al-Cu alloys with varying the Al-Cu ratio were investigated based on the first-principle calculation using density functional theory. And the electronic transport properties of the Al-Cu alloys were carried out using Boltzmann transport theory. From the results, the transport properties decrease with Cu-containing ratio at the temperature from moderate to high, but with non-linearity. It is inferred by various scattering effects from the calculation results with relaxation time approximation. For the Al-Cu alloy system, where it is hard to find the reliable experimental data for various alloys, it supports understanding and expectation for the thermal electrical properties from the theoretical prediction. Theoretical and computational soft matters laboratory.

Thermal properties of graphene from path-integral simulations

NASA Astrophysics Data System (ADS)

Herrero, Carlos P.; Ramírez, Rafael

2018-03-01

Thermal properties of graphene monolayers are studied by path-integral molecular dynamics simulations, which take into account the quantization of vibrational modes in the crystalline membrane and allow one to consider anharmonic effects in these properties. This system was studied at temperatures in the range from 12 to 2000 K and zero external stress, by describing the interatomic interactions through the LCBOPII effective potential. We analyze the internal energy and specific heat and compare the results derived from the simulations with those yielded by a harmonic approximation for the vibrational modes. This approximation turns out to be rather precise up to temperatures of about 400 K. At higher temperatures, we observe an influence of the elastic energy due to the thermal expansion of the graphene sheet. Zero-point and thermal effects on the in-plane and "real" surface of graphene are discussed. The thermal expansion coefficient α of the real area is found to be positive at all temperatures, in contrast to the expansion coefficient αp of the in-plane area, which is negative at low temperatures and becomes positive for T ≳ 1000 K.

Comparison of thermal signatures of a mine buried in mineral and organic soils

NASA Astrophysics Data System (ADS)

Lamorski, K.; Pregowski, Piotr; Swiderski, Waldemar; Usowicz, B.; Walczak, R. T.

2001-10-01

Values of thermal signature of a mine buried in soils, which ave different properties, were compared using mathematical- statistical modeling. There was applied a model of transport phenomena in the soil, which takes into consideration water and energy transfer. The energy transport is described using Fourier's equation. Liquid phase transport of water is calculated using Richard's model of water flow in porous medium. For the comparison, there were selected two soils: mineral and organic, which differs significantly in thermal and hydrological properties. The heat capacity of soil was estimated using de Vries model. The thermal conductivity was calculated using a statistical model, which incorprates fundamental soil physical properties. The model of soil thermal conductivity was built on the base of heat resistance, two Kirchhoff's laws and polynomial distribution. Soil hydrological properties were described using Mualem-van Genuchten model. The impact of thermal properties of the medium in which a mien had been placed on its thermal signature in the conditions of heat input was presented. The dependence was stated between observed thermal signature of a mine and thermal parameters of the medium.

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.

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

Spectroscopic and thermal properties of Sm3+ doped iron lead bismuthate glasses

NASA Astrophysics Data System (ADS)

Narwal, P.; Yadav, A.; Dahiya, M. S.; Vishal, Rohit, Agarwal, A.; Khasa, S.

2018-05-01

The results of the structural, physical, thermal and electrical properties of the glass compositions xFe2O3•(100-x)(3Bi2O3•PbO)• Sm2O3(1 mol%) where x=0, 1, 5, 10, 12, 15 mol% prepared via melt quench technique were studied. The synthesized compositions were characterized by X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR) and differential thermal analysis (DTA). The IR study reveals that present system is build up with lead in tetrahedral coordination and bismuth in trigonal as well as octahedral coordination. Density and molar volume have been calculated using Archimedes principle, and the variation in their values has been correlated with structural changes in the glass matrix based on the IR study. The variation in the characteristic temperatures (glass transition temperature Tg, crystallization temperature Tp and melting temperature Tm) with different heating rate and change in the composition of iron oxide were analyzed and reported in the present study.

Tailoring Thermal Radiative Properties with Doped-Silicon Nanowires

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Zhuomin

Aligned doped-silicon nanowire (D-SiNW) arrays form a hyperbolic metamaterial in the mid-infrared and have unique thermal radiative properties, such as broadband omnidirectional absorption, low-loss negative refraction, etc. A combined theoretical and experimental investigation will be performed to characterize D-SiNW arrays and other metamaterials for tailoring thermal radiative properties. Near-field thermal radiation between anisotropic materials with hyperbolic dispersions will also be predicted for potential application in energy harvesting. A new kind of anisotropic metamaterial with a hyperbolic dispersion in a broad infrared region has been proposed and demonstrated based on aligned doped-silicon nanowire (D-SiNW) arrays. D-SiNW-based metamaterials have unique thermal radiativemore » properties, such as broadband omnidirectional absorption whose width and location can be tuned by varying the filling ratio and/or doping level. Furthermore, high figure of merit (FOM) can be achieved in a wide spectral region, suggesting that D-SiNW arrays may be used as a negative refraction material with much less loss than other structured materials, such as layered semiconductor materials. We have also shown that D-SiNWs and other nanostructures can significantly enhance near-field thermal radiation. The study of near-field radiative heat transfer between closely spaced objects and the electromagnetic wave interactions with micro/nanostructured materials has become an emerging multidisciplinary field due to its importance in advanced energy systems, manufacturing, local thermal management, and high spatial resolution thermal sensing and mapping. We have performed extensive study on the energy streamlines involving anisotropic metamaterials and the applicability of the effective medium theory for near-field thermal radiation. Graphene as a 2D material has attracted great attention in nanoelectronics, plasmonics, and energy harvesting. We have shown that graphene can be

Experimental and theoretical analysis of nanofluids based on high temperature-heat transfer fluid with enhanced thermal properties

NASA Astrophysics Data System (ADS)

Navas, Javier; Sánchez-Coronilla, Antonio; Martín, Elisa I.; Gómez-Villarejo, Roberto; Teruel, Miriam; Gallardo, Juan Jesús; Aguilar, Teresa; Alcántara, Rodrigo; Fernández-Lorenzo, Concha; Martín-Calleja, Joaquín

2017-04-01

In this work, nanofluids were prepared using commercial Cu nanoparticles and a commercial high temperature-heat transfer Fluid (eutectic mixture of diphenyl oxide and biphenyl) as the base fluid, which is used in concentrating solar power (CSP) plants. Different properties such as density, viscosity, heat capacity and thermal conductivity were characterized. Nanofluids showed enhanced heat transfer efficiency. In detail, the incorporation of Cu nanoparticles led to an increase of the heat capacity up to 14%. Also, thermal conductivity was increased up to 13%. Finally, the performance of the nanofluids prepared increased up to 11% according to the Dittus-Boelter correlation. On the other hand, equilibrium molecular dynamics simulation was used to model the experimental nanofluid system studied. Thermodynamic properties such as heat capacity and thermal conductivity were calculated and the results were compared with experimental data. The analysis of the radial function distributions (RDFs) and the inspection of the spatial distribution functions (SDFs) indicate the important role that plays the metal-oxygen interaction in the system. Dynamic properties such as the diffusion coefficients of base fluid and nanofluid were computed according to Einstein relation by computing the mean square displacement (MSD). Supplementary online material is available in electronic form at http://www.epjap.org

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.

Lattice dynamics and lattice thermal conductivity of thorium dicarbide

NASA Astrophysics Data System (ADS)

Liao, Zongmeng; Huai, Ping; Qiu, Wujie; Ke, Xuezhi; Zhang, Wenqing; Zhu, Zhiyuan

2014-11-01

The elastic and thermodynamic properties of ThC2 with a monoclinic symmetry have been studied by means of density functional theory and direct force-constant method. The calculated properties including the thermal expansion, the heat capacity and the elastic constants are in a good agreement with experiment. Our results show that the vibrational property of the C2 dimer in ThC2 is similar to that of a free standing C2 dimer. This indicates that the C2 dimer in ThC2 is not strongly bonded to Th atoms. The lattice thermal conductivity for ThC2 was calculated by means of the Debye-Callaway model. As a comparison, the conductivity of ThC was also calculated. Our results show that the ThC and ThC2 contributions of the lattice thermal conductivity to the total conductivity are 29% and 17%, respectively.

Coating effects on thermal properties of carbon carbon and carbon silicon carbide composites for space thermal protection systems

NASA Astrophysics Data System (ADS)

Albano, M.; Morles, R. B.; Cioeta, F.; Marchetti, M.

2014-06-01

Many are the materials for hot structures, but the most promising one are the carbon based composites nowadays. This is because they have good characteristics with a high stability at high temperatures, preserving their mechanical properties. Unfortunately, carbon reacts rapidly with oxygen and the composites are subjected to oxidation degradation. From this point of view CC has to be modified in order to improve its thermal and oxidative resistance. The most common solutions are the use of silicon carbide into the carbon composites matrix (SiC composites) to make the thermal properties increase and the use of coating on the surface in order to protect the composite from the space plasma effects. Here is presented an experimental study on coating effects on these composites. Thermal properties of coated and non coated materials have been studied and the thermal impact on the matrix and surface degradation is analyzed by a SEM analysis.

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).

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.

Thermophysical properties of fluids: dynamic viscosity and thermal conductivity

NASA Astrophysics Data System (ADS)

Latini, G.

2017-11-01

Thermophysical properties of fluids strongly depend upon atomic and molecular structure, complex systems governed by physics laws providing the time evolution. Theoretically the knowledge of the initial position and velocity of each atom, of the interaction forces and of the boundary conditions, leads to the solution; actually this approach contains too many variables and it is generally impossible to obtain an acceptable solution. In many cases it is only possible to calculate or to measure some macroscopic properties of fluids (pressure, temperature, molar volume, heat capacities...). The ideal gas “law,” PV = nRT, was one of the first important correlations of properties and the deviations from this law for real gases were usefully proposed. Moreover the statistical mechanics leads for example to the “hard-sphere” model providing the link between the transport properties and the molecular size and speed of the molecules. Further approximations take into account the intermolecular interactions (the potential functions) which can be used to describe attractions and repulsions. In any case thermodynamics reduces experimental or theoretical efforts by relating one physical property to another: the Clausius-Clapeyron equation provides a classical example of this method and the PVT function must be known accurately. However, in spite of the useful developments in molecular theory and computers technology, often it is usual to search for physical properties when the existing theories are not reliable and experimental data are not available: the required value of the physical or thermophysical property must be estimated or predicted (very often estimation and prediction are improperly used as synonymous). In some cases empirical correlations are useful, if it is clearly defined the range of conditions on which they are based. This work is concerned with dynamic viscosity µ and thermal conductivity λ and is based on clear and important rules to be respected

Dielectric and thermal effects on the optical properties of natural dyes: a case study on solvated cyanin.

PubMed

Malcıoğlu, Osman Bariş; Calzolari, Arrigo; Gebauer, Ralph; Varsano, Daniele; Baroni, Stefano

2011-10-05

The optical properties of the flavylium state of the cyanin dye are simulated numerically by combining Car-Parrinello molecular dynamics and linear-response time-dependent density functional theory calculations. The spectrum of the dye calculated in the gas phase is characterized by two peaks in the yellow and in the blue (green and violet), using a GGA-PBE (hybrid-B3LYP) DFT functional, which would bring about a greenish (bright orange) color incompatible with the dark purple hue observed in nature. Describing the effect of the water solvent through a polarizable continuum model does not modify qualitatively the resulting picture. An explicit simulation of both solvent and thermal effects using ab initio molecular dynamics results instead in a spectrum that is compatible with the observed coloration. This result is analyzed in terms of the spectroscopic effects of the molecular distortions induced by thermal fluctuations.

Lattice dynamics and thermomechanical properties of zirconium(IV) chloride: Evidence for low-temperature negative thermal expansion

NASA Astrophysics Data System (ADS)

Kim, Eunja; Weck, Philippe F.; Borjas, Rosendo; Poineau, Frederic

2018-01-01

The crystal structure, lattice dynamics and themomechanical properties of bulk monoclinic zirconium tetrachloride (ZrCl4) have been investigated using zero-damping dispersion-corrected density functional theory [DFT-D3(zero)]. Phonon analysis reveals that ZrCl4 (cr) undergoes negative thermal expansion (NTE) near T ≈ 10 K, with a coefficient of thermal expansion of α = - 1.2 ppm K-1 and a Grüneisen parameter of γ = - 1.1 . The bulk modulus is predicted to vary from K0 = 8.7 to 7.0 GPa in the temperature range 0-550 K. The isobaric molar heat capacity derived from phonon calculations within the quasi-harmonic approximation is in fair agreement with existing calorimetric data.

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.

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.

Calculation of momentum distribution function of a non-thermal fermionic dark matter

NASA Astrophysics Data System (ADS)

Biswas, Anirban; Gupta, Aritra

2017-03-01

The most widely studied scenario in dark matter phenomenology is the thermal WIMP scenario. Inspite of numerous efforts to detect WIMP, till now we have no direct evidence for it. A possible explanation for this non-observation of dark matter could be because of its very feeble interaction strength and hence, failing to thermalise with the rest of the cosmic soup. In other words, the dark matter might be of non-thermal origin where the relic density is obtained by the so-called freeze-in mechanism. Furthermore, if this non-thermal dark matter is itself produced substantially from the decay of another non-thermal mother particle, then their distribution functions may differ in both size and shape from the usual equilibrium distribution function. In this work, we have studied such a non-thermal (fermionic) dark matter scenario in the light of a new type of U(1)B-L model. The U(1)B-L model is interesting, since, besides being anomaly free, it can give rise to neutrino mass by Type II see-saw mechanism. Moreover, as we will show, it can accommodate a non-thermal fermionic dark matter as well. Starting from the collision terms, we have calculated the momentum distribution function for the dark matter by solving a coupled system of Boltzmann equations. We then used it to calculate the final relic abundance, as well as other relevant physical quantities. We have also compared our result with that obtained from solving the usual Boltzmann (or rate) equations directly in terms of comoving number density, Y. Our findings suggest that the latter approximation is valid only in cases where the system under study is close to equilibrium, and hence should be used with caution.

Calculation of momentum distribution function of a non-thermal fermionic dark matter

DOE Office of Scientific and Technical Information (OSTI.GOV)

Biswas, Anirban; Gupta, Aritra, E-mail: anirbanbiswas@hri.res.in, E-mail: aritra@hri.res.in

The most widely studied scenario in dark matter phenomenology is the thermal WIMP scenario. Inspite of numerous efforts to detect WIMP, till now we have no direct evidence for it. A possible explanation for this non-observation of dark matter could be because of its very feeble interaction strength and hence, failing to thermalise with the rest of the cosmic soup. In other words, the dark matter might be of non-thermal origin where the relic density is obtained by the so-called freeze-in mechanism. Furthermore, if this non-thermal dark matter is itself produced substantially from the decay of another non-thermal mother particle,more » then their distribution functions may differ in both size and shape from the usual equilibrium distribution function. In this work, we have studied such a non-thermal (fermionic) dark matter scenario in the light of a new type of U(1){sub B−L} model. The U(1){sub B−L} model is interesting, since, besides being anomaly free, it can give rise to neutrino mass by Type II see-saw mechanism. Moreover, as we will show, it can accommodate a non-thermal fermionic dark matter as well. Starting from the collision terms, we have calculated the momentum distribution function for the dark matter by solving a coupled system of Boltzmann equations. We then used it to calculate the final relic abundance, as well as other relevant physical quantities. We have also compared our result with that obtained from solving the usual Boltzmann (or rate) equations directly in terms of comoving number density, Y . Our findings suggest that the latter approximation is valid only in cases where the system under study is close to equilibrium, and hence should be used with caution.« less

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%.

Synthesis and structural, optical and thermal properties of CdS:Zn2+ nanoparticles

NASA Astrophysics Data System (ADS)

Muruganandam, S.; Anbalagan, G.; Murugadoss, G.

2014-12-01

Undoped and Zn (1-5, 10 %) -doped CdS nanoparticles were successfully synthesized by chemical method and polyvinylpyrrolidone was used as capping agent. The morphology and crystalline structure of the samples were studied by transmission electron microscopy and X-ray diffraction. The average particle size of the spherical nanoparticles determined by these techniques was of the order of 2.5-6 nm. The functional groups of the capping agent on CdS:Zn2+ surface were identified by FT-IR study. The band gap of the nanoparticles was calculated using UV-visible absorption spectra and the result showed that the band gap values were dramatically blue shifted from the bulk CdS. The optimum concentration of the doping ions was selected through absorption study. Photoluminescence of the CdS:Zn2+ nanoparticle showed strong blue and green emission. The thermal properties of the nanoparticles were analyzed by thermogravimetric-differential thermal analysis.

Effects of Mass Fluctuation on Thermal Transport Properties in Bulk Bi2Te3

NASA Astrophysics Data System (ADS)

Huang, Ben; Zhai, Pengcheng; Yang, Xuqiu; Li, Guodong

2017-05-01

In this paper, we applied large-scale molecular dynamics and lattice dynamics to study the influence of mass fluctuation on thermal transport properties in bulk Bi2Te3, namely thermal conductivity ( K), phonon density of state (PDOS), group velocity ( v g), and mean free path ( l). The results show that total atomic mass change can affect the relevant vibrational frequency on the micro level and heat transfer rate in the macro statistic, hence leading to the strength variation of the anharmonic phonon processes (Umklapp scattering) in the defect-free Bi2Te3 bulk. Moreover, it is interesting to find that the anharmonicity of Bi2Te3 can be also influenced by atomic differences of the structure such as the mass distribution in the primitive cell. Considering the asymmetry of the crystal structure and interatomic forces, it can be concluded by phonon frequency, lifetime, and velocity calculation that acoustic-optical phonon scattering shows the structure-sensitivity to the mass distribution and complicates the heat transfer mechanism, hence resulting in the low lattice thermal conductivity of Bi2Te3. This study is helpful for designing the material with tailored thermal conductivity via atomic substitution.

Improved dielectric properties, mechanical properties, and thermal conductivity properties of polymer composites via controlling interfacial compatibility with bio-inspired method

NASA Astrophysics Data System (ADS)

Ruan, Mengnan; Yang, Dan; Guo, Wenli; Zhang, Liqun; Li, Shuxin; Shang, Yuwei; Wu, Yibo; Zhang, Min; Wang, Hao

2018-05-01

Surface functionalization of Al2O3 nano-particles by mussel-inspired poly(dopamine) (PDA) was developed to improve the dielectric properties, mechanical properties, and thermal conductivity properties of nitrile rubber (NBR) matrix. As strong adhesion of PDA to Al2O3 nano-particles and hydrogen bonds formed by the catechol groups of PDA and the polar acrylonitrile groups of NBR, the dispersion of Al2O3-PDA/NBR composites was improved and the interfacial force between Al2O3-PDA and NBR matrix was enhanced. Thus, the Al2O3-PDA/NBR composites exhibited higher dielectric constant, better mechanical properties, and larger thermal conductivity comparing with Al2O3/NBR composites at the same filler content. The largest thermal conductivity of Al2O3-PDA/NBR composite filled with 30 phr Al2O3-PDA was 0.21 W/m K, which was 122% times of pure NBR. In addition, the Al2O3-PDA/NBR composite filled with 30 phr Al2O3-PDA displayed a high tensile strength about 2.61 MPa, which was about 255% of pure NBR. This procedure is eco-friendly and easy handling, which provides a promising route to polymer composites in application of thermal conductivity field.

Thermal Exposure Effects on Properties of Al-Li Alloy Plate Products

NASA Technical Reports Server (NTRS)

Shah, Sandeep; Wells, Douglas; Wagner, John; Babel, Henry

2003-01-01

The objective of this viewgraph representation is to evaluate the effects of thermal exposure on the mechanical properties of both production mature and developmental Al-Li alloys. The researchers find for these alloys, the data clearly shows that there is no deficit in mechanical properties at lower exposure temperatures in some cases, and a signficant deficit in mechanical properties at higher exposure temperatures in all cases. Topics considered include: Al-Li alloys composition, key characteristics of Al-Li alloys and thermal exposure matrix.

Calculation and observation of thermal electrostatic noise in solar wind plasma

NASA Technical Reports Server (NTRS)

Kellogg, P. J.

1981-01-01

Calculations, both approximate algebraic and numerical, have been carried out for the noise due to electrostatic waves incident on a dipole antenna. The noise is calculated both for a thermal equilibrium plasma, and one having several components at different temperatures. The results are compared with measurements from the IMP-6 satellite. In various frequency ranges, the noise power is dominated by Langmuir oscillations, by electron acoustic waves and by ion acoustic waves. The measurements are consistent with all of these, although the ion waves are not definitely observed, due to interference from shot noise.

Thermal conduction properties of Mo/Si multilayers for extreme ultraviolet optics

NASA Astrophysics Data System (ADS)

Bozorg-Grayeli, Elah; Li, Zijian; Asheghi, Mehdi; Delgado, Gil; Pokrovsky, Alexander; Panzer, Matthew; Wack, Daniel; Goodson, Kenneth E.

2012-10-01

Extreme ultraviolet (EUV) lithography requires nanostructured optical components, whose reliability can be influenced by radiation absorption and thermal conduction. Thermal conduction analysis is complicated by sub-continuum electron and phonon transport and the lack of thermal property data. This paper measures and interprets thermal property data, and their evolution due to heating exposure, for Mo/Si EUV mirrors with 6.9 nm period and Mo/Si thickness ratios of 0.4/0.6 and 0.6/0.4. We use time-domain thermoreflectance and the 3ω method to estimate the thermal resistance between the Ru capping layer and the Mo/Si multilayers (RRu-Mo/Si = 1.5 m2 K GW-1), as well as the out-of-plane thermal conductivity (kMo/Si 1.1 W m-1 K-1) and thermal anisotropy (η = 13). This work also reports the impact of annealing on thermal conduction in a co-deposited MoSi2 layer, increasing the thermal conductivity from 1.7 W m-1 K-1 in the amorphous phase to 2.8 W m-1 K-1 in the crystalline phase.

Thermal Analysis of Thermal Protection System of Test Launch Vehicle

NASA Astrophysics Data System (ADS)

Kim, Jongmin

2017-10-01

In this paper, a thermal analysis of the thermal protection system (TPS) of test launch vehicle (TLV) is explained. TLV is heated during the flight due to engine exhaust plume gas by thermal radiation and a TPS is needed to protect the vehicle from the heating. The thermal analysis of the TPS is conducted to predict the heat flux from plume gas and temperature of the TPS during the flight. To simplify the thermal analysis, plume gas radiation and radiative properties are assumed to be surface radiation and constants, respectively. Thermal conductivity, emissivity and absorptivity of the TPS material are measured. Proper plume conditions are determined from the preliminary analysis and then the heat flux and temperature of the TPS are calculated.

Structural stability, mechanical properties, electronic structures and thermal properties of XS (X = Ti, V, Cr, Mn, Fe, Co, Ni) binary compounds

NASA Astrophysics Data System (ADS)

Liu, Yangzhen; Xing, Jiandong; Fu, Hanguang; Li, Yefei; Sun, Liang; Lv, Zheng

2017-08-01

The properties of sulfides are important in the design of new iron-steel materials. In this study, first-principles calculations were used to estimate the structural stability, mechanical properties, electronic structures and thermal properties of XS (X = Ti, V, Cr, Mn, Fe, Co, Ni) binary compounds. The results reveal that these XS binary compounds are thermodynamically stable, because their formation enthalpy is negative. The elastic constants, Cij, and moduli (B, G, E) were investigated using stress-strain and Voigt-Reuss-Hill approximation, respectively. The sulfide anisotropy was discussed from an anisotropic index and three-dimensional surface contours. The electronic structures reveal that the bonding characteristics of the XS compounds are a mixture of metallic and covalent bonds. Using a quasi-harmonic Debye approximation, the heat capacity at constant pressure and constant volume was estimated. NiS possesses the largest CP and CV of the sulfides.

Fabrication, characterization, and thermal property evaluation of silver nanofluids

PubMed Central

2014-01-01

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. PMID:25489293

Designing energy dissipation properties via thermal spray coatings

DOE PAGES

Brake, Matthew R. W.; Hall, Aaron Christopher; Madison, Jonathan D.

2016-12-14

The coefficient of restitution is a measure of energy dissipation in a system across impact events. Often, the dissipative qualities of a pair of impacting components are neglected during the design phase. This research looks at the effect of applying a thin layer of metallic coating, using thermal spray technologies, to significantly alter the dissipative properties of a system. We studied the dissipative properties across multiple impacts in order to assess the effects of work hardening, the change in microstructure, and the change in surface topography. The results of the experiments indicate that any work hardening-like effects are likely attributablemore » to the crushing of asperities, and the permanent changes in the dissipative properties of the system, as measured by the coefficient of restitution, are attributable to the microstructure formed by the thermal spray coating. Furthermore, the microstructure appears to be robust across impact events of moderate energy levels, exhibiting negligible changes across multiple impact events.« less

Designing energy dissipation properties via thermal spray coatings

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brake, Matthew R. W.; Hall, Aaron Christopher; Madison, Jonathan D.

The coefficient of restitution is a measure of energy dissipation in a system across impact events. Often, the dissipative qualities of a pair of impacting components are neglected during the design phase. This research looks at the effect of applying a thin layer of metallic coating, using thermal spray technologies, to significantly alter the dissipative properties of a system. We studied the dissipative properties across multiple impacts in order to assess the effects of work hardening, the change in microstructure, and the change in surface topography. The results of the experiments indicate that any work hardening-like effects are likely attributablemore » to the crushing of asperities, and the permanent changes in the dissipative properties of the system, as measured by the coefficient of restitution, are attributable to the microstructure formed by the thermal spray coating. Furthermore, the microstructure appears to be robust across impact events of moderate energy levels, exhibiting negligible changes across multiple impact events.« less

Acousto-mechanical and thermal properties of clotted blooda)

PubMed Central

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

2007-01-01

The efficacy of ultrasound-assisted thrombolysis as an adjunct treatment of ischemic stroke is being widely investigated. To determine the role of ultrasound hyperthermia in the process of blood clot disruption, the acousto-mechanical and thermal properties of clotted blood were measured in vitro, namely, density, speed of sound, frequency-dependent attenuation, specific heat, and thermal conductivity. The amplitude coefficient of attenuation of the clots was determined for 120 kHz, 1.0 MHz, and 3.5 MHz ultrasound at room temperature (20±2 °C). The attenuation coefficient ranged from 0.10 to 0.30 Np/cm in porcine clots and from 0.09 to 0.23 Np/cm in human clots. The experimentally determined values of specific heat and thermal conductivity for porcine clotted blood are (3.2±0.5)×103 J/kg·K and 0.55±0.13 W/m·K, respectively, and for human clotted blood are (3.5±0.8)×103 J/kg·K and 0.59±0.11 W/m·K, respectively. Measurements of the acousto-mechanical and thermal properties of clotted blood can be helpful in theoretical modeling of ultrasound hyperthermia in ultrasound-assisted thrombolysis and other high-intensity focused ultrasound applications. PMID:16838520

Entanglement properties of boundary state and thermalization

NASA Astrophysics Data System (ADS)

Guo, Wu-zhong

2018-06-01

We discuss the regularized boundary state {e}^{-{τ}_0H}\\Big|{.B>}_a on two aspects in both 2D CFT and higher dimensional free field theory. One is its entanglement and correlation properties, which exhibit exponential decay in 2D CFT, the parameter 1 /τ 0 works as a mass scale. The other concerns with its time evolution, i.e., {e}^{-itH}{e}^{-{τ}_0H}\\Big|{.B>}_a . We investigate the Kubo-Martin-Schwinger (KMS) condition on correlation function of local operators to detect the thermal properties. Interestingly we find the correlation functions in the initial state {e}^{-{τ}_0H}\\Big|{.B>}_a also partially satisfy the KMS condition. In the limit t → ∞, the correlators will exactly satisfy the KMS condition. We generally analyse quantum quench by a pure state and obtain some constraints on the possible form of 2-point correlation function in the initial state if assuming they satisfies KMS condition in the final state. As a byproduct we find in an large τ 0 limit the thermal property of 2-point function in {e}^{-{τ}_0H}\\Big|{.B>}_a also appears.

Lattice Dynamics Study of Phonon Instability and Thermal Properties of Type-I Clathrate K8Si46 under High Pressure

PubMed Central

Zhang, Wei; Zeng, Zhao Yi; Ge, Ni Na; Li, Zhi Guo

2016-01-01

For a further understanding of the phase transitions mechanism in type-I silicon clathrates K8Si46, ab initio self-consistent electronic calculations combined with linear-response method have been performed to investigate the vibrational properties of alkali metal K atoms encapsulated type-I silicon-clathrate under pressure within the framework of density functional perturbation theory. Our lattice dynamics simulation results showed that the pressure induced phase transition of K8Si46 was believed to be driven by the phonon instability of the calthrate lattice. Analysis of the evolution of the partial phonon density of state with pressure, a legible dynamic picture for both guest K atoms and host lattice, was given. In addition, based on phonon calculations and combined with quasi-harmonic approximation, the specific heat of K8Si46 was derived, which agreed very well with experimental results. Also, other important thermal properties including the thermal expansion coefficients and Grüneisen parameters of K8Si46 under different temperature and pressure were also predicted. PMID:28773736

A study on thermal properties of biodegradable polymers using photothermal methods

NASA Astrophysics Data System (ADS)

Siqueira, A. P. L.; Poley, L. H.; Sanchez, R.; da Silva, M. G.; Vargas, H.

2005-06-01

In this work is reported the use of photothermal techniques applied to the thermal characterization of biodegradable polymers of Polyhydroxyalkanoates (PHAs) family. This is a family of polymer produced by bacteria using renewable resources. It exhibits thermoplastic properties and therefore it can be an alternative product for engineering plastics, being also applied as packages for food industry and fruits. Thermal diffusivities were determined using the open photoacoustic cell (OPC) configuration. Specific heat capacity measurements were performed monitoring temperature of the samples under white light illumination against time. Typical values obtained for the thermal properties are in good agreement with those found in the literature for other polymers. Due to the incorporation of hydroxyvalerate in the monomer structure, the thermal diffusivity and thermal conductivity increase reaching a saturation value, otherwise the specific thermal capacity decreases as the concentration of the hydroxyvalerate (HV) increases. These results can be explained by polymers internal structure and are allowing new applications of these materials.

Measurement of Thermal Properties of Triticale Starch Films Using Photothermal Techniques

NASA Astrophysics Data System (ADS)

Correa-Pacheco, Z. N.; Cruz-Orea, A.; Jiménez-Pérez, J. L.; Solorzano-Ojeda, S. C.; Tramón-Pregnan, C. L.

2015-06-01

Nowadays, several commercially biodegradable materials have been developed with mechanical properties similar to those of conventional petrochemical-based polymers. These materials are made from renewable sources such as starch, cellulose, corn, and molasses, being very attractive for numerous applications in the plastics, food, and paper industries, among others. Starches from maize, rice, wheat, and potato are used in the food industry. However, other types of starches are not used due to their low protein content, such as triticale. In this study, starch films, processed using a single screw extruder with different compositions, were thermally and structurally characterized. The thermal diffusivity, thermal effusivity, and thermal conductivity of the biodegradable films were determined using photothermal techniques. The thermal diffusivity was measured using the open photoacoustic cell technique, and the thermal effusivity was obtained by the photopyroelectric technique in an inverse configuration. The results showed differences in thermal properties for the films. Also, the films microstructures were observed by scanning electron microscopy, transmission electron microscopy, and the crystalline structure determined by X-ray diffraction.

The contribution of lysophospholipids to pasting and thermal properties of nonwaxy rice starch.

PubMed

Tong, Chuan; Liu, Lei; Waters, Daniel L E; Huang, Yan; Bao, Jinsong

2015-11-20

It is known that lysophospholipids (LPLs) may affect rice starch pasting and thermal properties possibly through the formation of an amylose-lipid complex. However, whether these effects of rice LPLs are independent of amylose are still not understood. Here, the diversity of rice flour pasting and thermal properties and their relationship with individual LPL components in native rice endosperm were studied. Several significant correlations between LPLs and pasting properties, such as cool paste viscosity (CPV), breakdown (BD) and consistency (CS) were clearly evident. Thermal properties generally had no relationship with LPLs except for gelatinization enthalpy. Using partial correlation analysis we found that, irrespective of apparent amylose content, CPV and individual LPLs were positively correlated, while BD, CS and other individual LPLs were negatively correlated. This study suggests naturally occurring individual LPLs can contribute to rice flour pasting and thermal properties, either independently or in combination with amylose. Copyright © 2015 Elsevier Ltd. All rights reserved.

Synthesis, characterization, thermal and explosive properties of potassium salts of trinitrophloroglucinol.

PubMed

Wang, Liqiong; Chen, Hongyan; Zhang, Tonglai; Zhang, Jianguo; Yang, Li

2007-08-17

Three different substituted potassium salts of trinitrophloroglucinol (H(3)TNPG) were prepared and characterized. The salts are all hydrates, and thermogravimetric analysis (TG) and elemental analysis confirmed that these salts contain crystal H2O and that the amount crystal H2O in potassium salts of H3TNPG is 1.0 hydrate for mono-substituted potassium salts of H3TNPG [K(H2TNPG)] and di-substituted potassium salt of H3TNPG [K2(HTNPG)], and 2.0 hydrate for tri-substituted potassium salt of H3TNPG [K3(TNPG)]. Their thermal decomposition mechanisms and kinetic parameters from 50 to 500 degrees C were studied under a linear heating rate by differential scanning calorimetry (DSC). Their thermal decomposition mechanisms undergo dehydration stage and intensive exothermic decomposition stage. FT-IR and TG studies verify that their final residua of decomposition are potassium cyanide or potassium carbonate. According to the onset temperature of the first exothermic decomposition process of dehydrated salts, the order of the thermal stability from low to high is from K(H2TNPG) and K2(HTNPG) to K3(TNPG), which is conform to the results of apparent activation energy calculated by Kissinger's and Ozawa-Doyle's method. Sensitivity test results showed that potassium salts of H3TNPG demonstrated higher sensitivity properties and had greater explosive probabilities.

Assessing the perception and reality of arguments against thermal waste treatment plants in terms of property prices.

PubMed

Phillips, K J O; Longhurst, P J; Wagland, S T

2014-01-01

The thermal processing of waste materials, although considered to be an essential part of waste management, is often sharply contested in the UK. Arguments such as health, depletion of resources, cost, noise, odours, traffic movement and house prices are often cited as reasons against the development of such facilities. This study aims to review the arguments and identify any effect on property prices due to the public perception of the plant. A selection of existing energy from waste (EfW) facilities in the UK, operational for at least 7 years, was selected and property sales data, within 5 km of the sites, was acquired and analysed in detail. The locations of the properties were calculated in relation to the plant using GIS software (ArcGIS) and the distances split into 5 zones ranging from 0 to 5 km from the site. The local property sale prices, normalised against the local house price index, were compared in two time periods, before and after the facility became operational, across each of the 5 zones. In all cases analysed no significant negative effect was observed on property prices at any distance within 5 km from a modern operational incinerator. This indicated that the perceived negative effect of the thermal processing of waste on local property values is negligible. Copyright © 2013 Elsevier Ltd. All rights reserved.

Investigation on Thermal Properties of Kenaf Fibre Reinforced Polyurethane Bio-Composites

NASA Astrophysics Data System (ADS)

Athmalingam, Mathan; Vicki, W. V.

2018-01-01

This research focuses on the effect of Kenaf fibre on thermal properties of Polyurethane (PU) reinforced kenaf bio-composites. The samples were prepared using the polymer casting method with different percentages of kenaf fibre content (5 wt%, 10 wt%, 15 wt%). The thermal properties of Kenaf/PU bio-composite are determined through the Thermogravimetric Analysis and Differential Scanning Calorimeter test. The TGA results revealed that 10 wt% Kenaf/PU bio-composite appeared to be more stable. DSC results show that the glass transition temperature (Tg) value of 10 wt% Kenaf/PU composite is significant to pure polyurethane. It can be said that the thermal stability of 10 wt% Kenaf/PU bio-composite exhibits higher thermal stability compared to other samples.

A novel approach to evaluate soil heat flux calculation: An analytical review of nine methods: Soil Heat Flux Calculation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gao, Zhongming; Russell, Eric S.; Missik, Justine E. C.

We evaluated nine methods of soil heat flux calculation using field observations. All nine methods underestimated the soil heat flux by at least 19%. This large underestimation is mainly caused by uncertainties in soil thermal properties.

Experimental evaluation of the thermal properties of two tissue equivalent phantom materials.

PubMed

Craciunescu, O I; Howle, L E; Clegg, S T

1999-01-01

Tissue equivalent radio frequency (RF) phantoms provide a means for measuring the power deposition of various hyperthermia therapy applicators. Temperature measurements made in phantoms are used to verify the accuracy of various numerical approaches for computing the power and/or temperature distributions. For the numerical simulations to be accurate, the electrical and thermal properties of the materials that form the phantom should be accurately characterized. This paper reports on the experimentally measured thermal properties of two commonly used phantom materials, i.e. a rigid material with the electrical properties of human fat, and a low concentration polymer gel with the electrical properties of human muscle. Particularities of the two samples required the design of alternative measuring techniques for the specific heat and thermal conductivity. For the specific heat, a calorimeter method is used. For the thermal diffusivity, a method derived from the standard guarded comparative-longitudinal heat flow technique was used for both materials. For the 'muscle'-like material, the thermal conductivity, density and specific heat at constant pressure were measured as: k = 0.31 +/- 0.001 W(mK)(-1), p = 1026 +/- 7 kgm(-3), and c(p) = 4584 +/- 107 J(kgK)(-1). For the 'fat'-like material, the literature reports on the density and specific heat such that only the thermal conductivity was measured as k = 0.55 W(mK)(-1).

Space Shuttle Orbiter flight heating rate measurement sensitivity to thermal protection system uncertainties

NASA Technical Reports Server (NTRS)

Bradley, P. F.; Throckmorton, D. A.

1981-01-01

A study was completed to determine the sensitivity of computed convective heating rates to uncertainties in the thermal protection system thermal model. Those parameters considered were: density, thermal conductivity, and specific heat of both the reusable surface insulation and its coating; coating thickness and emittance; and temperature measurement uncertainty. The assessment used a modified version of the computer program to calculate heating rates from temperature time histories. The original version of the program solves the direct one dimensional heating problem and this modified version of The program is set up to solve the inverse problem. The modified program was used in thermocouple data reduction for shuttle flight data. Both nominal thermal models and altered thermal models were used to determine the necessity for accurate knowledge of thermal protection system's material thermal properties. For many thermal properties, the sensitivity (inaccuracies created in the calculation of convective heating rate by an altered property) was very low.

Lattice dynamics and thermomechanical properties of zirconium(IV) chloride: Evidence for low-temperature negative thermal expansion

DOE PAGES

Kim, Eunja; Weck, Philippe F.; Borjas, Rosendo; ...

2017-11-01

For this research, the crystal structure, lattice dynamics and themomechanical properties of bulk monoclinic zirconium tetrachloride (ZrCl 4) have been investigated using zero-damping dispersion-corrected density functional theory [DFT-D3(zero)]. Phonon analysis reveals that ZrCl 4(cr) undergoes negative thermal expansion (NTE) near T≈10 K, with a coefficient of thermal expansion of α=-1.2 ppm K -1 and a Grüneisen parameter of γ=-1.1. The bulk modulus is predicted to vary from K 0=8.7 to 7.0 GPa in the temperature range 0–550 K. Lastly, the isobaric molar heat capacity derived from phonon calculations within the quasi-harmonic approximation is in fair agreement with existing calorimetric data.

Lattice dynamics and thermomechanical properties of zirconium(IV) chloride: Evidence for low-temperature negative thermal expansion

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kim, Eunja; Weck, Philippe F.; Borjas, Rosendo

For this research, the crystal structure, lattice dynamics and themomechanical properties of bulk monoclinic zirconium tetrachloride (ZrCl 4) have been investigated using zero-damping dispersion-corrected density functional theory [DFT-D3(zero)]. Phonon analysis reveals that ZrCl 4(cr) undergoes negative thermal expansion (NTE) near T≈10 K, with a coefficient of thermal expansion of α=-1.2 ppm K -1 and a Grüneisen parameter of γ=-1.1. The bulk modulus is predicted to vary from K 0=8.7 to 7.0 GPa in the temperature range 0–550 K. Lastly, the isobaric molar heat capacity derived from phonon calculations within the quasi-harmonic approximation is in fair agreement with existing calorimetric data.

Phonon properties and slow organic-to-inorganic sub-lattice thermalization in hybrid perovskites

NASA Astrophysics Data System (ADS)

Chan, Maria; Chang, Angela; Xia, Yi; Sadasivam, Sridhar; Guo, Peijun; Kinaci, Alper; Lin, Hao-Wu; Darancet, Pierre; Schaller, Richard

Organic-inorganic hybrid perovskite halide compounds have been investigated extensively for photovoltaics (PVs) and related applications. The thermal transport properties of hybrid perovskites, including phonon-carrier and phonon-phonon interactions, are of significance for their PV and solar thermoelectric applications. The interlocking organic and inorganic sublattices can be thought of as an extreme form of nanostructuring. A result of this nanostructuring is the large gap in phonon frequencies between the organic and inorganic sublattices, which is expected to create bottlenecks in phonon equilibration. In this work, we use a combination of ultrafast spectroscopy including photoluminescence and transient absorption, as well as first principles density functional theory (DFT), ab initio molecular dynamics calculations, phonon lifetimes derived from DFT force constants, and non-equilibrium phonon dynamics accounting for phonon lifetimes, to determine the phonon and charge interaction processes. We find evidence that thermalization of carriers occur at an atypically slow 50-100 ps time scale owing to the complex interplay between electronic and phonon excitations.

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.

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.

Advanced thermal energy management: A thermal test bed and heat pipe simulation

NASA Technical Reports Server (NTRS)

Barile, Ronald G.

1986-01-01

Work initiated on a common-module thermal test simulation was continued, and a second project on heat pipe simulation was begun. The test bed, constructed from surplus Skylab equipment, was modeled and solved for various thermal load and flow conditions. Low thermal load caused the radiator fluid, Coolanol 25, to thicken due to its temperature avoided by using a regenerator-heat-exchanger. Other possible solutions modeled include a radiator heater and shunting heat from the central thermal bus to the radiator. Also, module air temperature can become excessive with high avionics load. A second preoject concerning advanced heat pipe concepts was initiated. A program was written which calculates fluid physical properties, liquid and vapor pressure in the evaporator and condenser, fluid flow rates, and thermal flux. The program is directed to evaluating newer heat pipe wicks and geometries, especially water in an artery surrounded by six vapor channels. Effects of temperature, groove and slot dimensions, and wick properties are reported.

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.

Modifying optical properties of reduced/graphene oxide with controlled ozone and thermal treatment in aqueous suspensions.

PubMed

Hasan, Md Tanvir; Senger, Brian J; Mulford, Price; Ryan, Conor; Doan, Hung; Gryczynski, Zygmunt; Naumov, Anton V

2017-02-10

Graphene possesses a number of advantageous properties, however, does not exhibit optical emission, which limits its use in optoelectronics. Unlike graphene, its functional derivative, graphene oxide (GO) exhibits fluorescence emission throughout the visible. Here, we focus on controlled methods for tuning the optical properties of GO. We introduce ozone treatment of reduced graphene oxide (RGO) in order to controllably transform it from non-emissive graphene-like material into GO with a specific fluorescence emission response. Solution-based treatment of RGO for 5-45 min with ∼1.2 g l -1 ozone/oxygen gas mixture yields a drastic color change, bleaching of the absorption in the visible and the stepwise increase in fluorescence intensity and lifetime. This is attributed to the introduction of oxygen-containing functional groups to RGO graphitic platform as detected by the infrared spectroscopy. A reverse process: controllable quenching of this fluorescence is achieved by the thermal treatment of GO in aqueous suspension up to 90 °C. This methodology allows for the wide range alteration of GO optical properties starting from the dark-colored non-emissive RGO material up to nearly transparent highly ozone-oxidized GO showing substantial fluorescence emission. The size of the GO flakes is concomitantly altered by oxidation-induced scission. Semi-empirical PM3 theoretical calculations on HyperChem models are utilized to explore the origins of optical response from GO. Two models are considered, attributing the induced emission either to the localized states produced by oxygen-containing addends or the islands of graphitic carbon enclosed by such addends. Band gap values calculated from the models are in the agreement with experimentally observed transition peak maxima. The controllable variation of GO optical properties in aqueous suspension by ozone and thermal treatments shown in this work provides a route to tune its optical response for particular optoelectronics

Modifying optical properties of reduced/graphene oxide with controlled ozone and thermal treatment in aqueous suspensions

NASA Astrophysics Data System (ADS)

Tanvir Hasan, Md; Senger, Brian J.; Mulford, Price; Ryan, Conor; Doan, Hung; Gryczynski, Zygmunt; Naumov, Anton V.

2017-02-01

Graphene possesses a number of advantageous properties, however, does not exhibit optical emission, which limits its use in optoelectronics. Unlike graphene, its functional derivative, graphene oxide (GO) exhibits fluorescence emission throughout the visible. Here, we focus on controlled methods for tuning the optical properties of GO. We introduce ozone treatment of reduced graphene oxide (RGO) in order to controllably transform it from non-emissive graphene-like material into GO with a specific fluorescence emission response. Solution-based treatment of RGO for 5-45 min with ˜1.2 g l-1 ozone/oxygen gas mixture yields a drastic color change, bleaching of the absorption in the visible and the stepwise increase in fluorescence intensity and lifetime. This is attributed to the introduction of oxygen-containing functional groups to RGO graphitic platform as detected by the infrared spectroscopy. A reverse process: controllable quenching of this fluorescence is achieved by the thermal treatment of GO in aqueous suspension up to 90 °C. This methodology allows for the wide range alteration of GO optical properties starting from the dark-colored non-emissive RGO material up to nearly transparent highly ozone-oxidized GO showing substantial fluorescence emission. The size of the GO flakes is concomitantly altered by oxidation-induced scission. Semi-empirical PM3 theoretical calculations on HyperChem models are utilized to explore the origins of optical response from GO. Two models are considered, attributing the induced emission either to the localized states produced by oxygen-containing addends or the islands of graphitic carbon enclosed by such addends. Band gap values calculated from the models are in the agreement with experimentally observed transition peak maxima. The controllable variation of GO optical properties in aqueous suspension by ozone and thermal treatments shown in this work provides a route to tune its optical response for particular optoelectronics

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.

Thermodynamic properties and transport coefficients of air thermal plasmas mixed with ablated vapors of Cu and polytetrafluoroethylene

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, JunMin, E-mail: jmzhang@buaa.edu.cn, E-mail: guanyg@tsinghua.edu.cn; Lu, ChunRong; Guan, YongGang, E-mail: jmzhang@buaa.edu.cn, E-mail: guanyg@tsinghua.edu.cn

2015-10-15

Because the fault arc in aircraft electrical system often causes a fire, it is particularly important to analyze its energy and transfer for aircraft safety. The calculation of arc energy requires the basic parameters of the arc. This paper is mainly devoted to the calculations of equilibrium composition, thermodynamic properties (density, molar weight, enthalpy, and specific heat at constant pressure) and transport coefficients (thermal conductivity, electrical conductivity, and viscosity) of plasmas produced by a mixture of air, Cu, and polytetrafluoroethylene under the condition of local thermodynamic equilibrium. The equilibrium composition is determined by solving a system of equations around themore » number densities of each species. The thermodynamic properties are obtained according to the standard thermodynamic relationships. The transport coefficients are calculated using the Chapman-Enskog approximations. Results are presented in the temperature range from 3000 to 30 000 K for pressures of 0.08 and 0.1 MPa, respectively. The results are more accurate and are reliable reference data for theoretical analysis and computational simulation of the behavior of fault arc.« less

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.

Electrical, thermal, catalytic and magnetic properties of nano-structured materials and their applications

NASA Astrophysics Data System (ADS)

Liu, Zuwei

Nanotechnology is a subject that studies the fabrication, properties, and applications of materials on the nanometer-scale. Top-down and bottom-up approaches are commonly used in nano-structure fabrication. The top-down approach is used to fabricate nano-structures from bulk materials by lithography, etching, and polishing etc. It is commonly used in mechanical, electronic, and photonic devices. Bottom-up approaches fabricate nano-structures from atoms or molecules by chemical synthesis, self-assembly, and deposition, such as sol-gel processing, molecular beam epitaxy (MBE), focused ion beam (FIB) milling/deposition, chemical vapor deposition (CVD), and electro-deposition etc. Nano-structures can have several different dimensionalities, including zero-dimensional nano-structures, such as fullerenes, nano-particles, quantum dots, nano-sized clusters; one-dimensional nano-structures, such as carbon nanotubes, metallic and semiconducting nanowires; two-dimensional nano-structures, such as graphene, super lattice, thin films; and three-dimensional nano-structures, such as photonic structures, anodic aluminum oxide, and molecular sieves. These nano-structured materials exhibit unique electrical, thermal, optical, mechanical, chemical, and magnetic properties in the quantum mechanical regime. Various techniques can be used to study these properties, such as scanning probe microscopy (SPM), scanning/transmission electron microscopy (SEM/TEM), micro Raman spectroscopy, etc. These unique properties have important applications in modern technologies, such as random access memories, display, solar energy conversion, chemical sensing, and bio-medical devices. This thesis includes four main topics in the broad area of nanoscience: magnetic properties of ferro-magnetic cobalt nanowires, plasmonic properties of metallic nano-particles, photocatalytic properties of titanium dioxide nanotubes, and electro-thermal-optical properties of carbon nanotubes. These materials and their

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.

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 be...

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 be...

40 CFR 80.66 - Calculation of reformulated gasoline properties.

Code of Federal Regulations, 2011 CFR

2011-07-01

... 40 Protection of Environment 16 2011-07-01 2011-07-01 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 be...

40 CFR 80.66 - Calculation of reformulated gasoline properties.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 40 Protection of Environment 16 2010-07-01 2010-07-01 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 be...

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 be...

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.

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.

Evaluating the effect of spinning systems on thermal comfort properties of modal fabrics

NASA Astrophysics Data System (ADS)

Seçil Aydın, İ.; Kertmen, M.; Marmarali, A.

2017-10-01

In recent years the importance of clothing comfort became one of the most important feature of the fabrics. The aim of this study is to characterize thermal comfort properties of single jersey fabrics were knitted using 100% modal yarns which were spun in various types of yarn spinning methods such as ring spinning, compact spinning, rotor spinning and airjet spinning. Thermal comfort properties like air permeability, thermal resistance, thermal absorptivity and water vapour permeability of fabrics were tested. The results indicate that compact spinning technology will be appropriate for the summer climate casual wear.

Thermal and mechanical properties of 3D printed boron nitride - ABS composites

NASA Astrophysics Data System (ADS)

Quill, Tyler J.; Smith, Matthew K.; Zhou, Tony; Baioumy, Mohamed Gamal Shafik; Berenguer, Joao Paulo; Cola, Baratunde A.; Kalaitzidou, Kyriaki; Bougher, Thomas L.

2017-11-01

The current work investigates the thermal conductivity and mechanical properties of Boron Nitride (BN)-Acrylonitrile Butadiene Styrene (ABS) composites prepared using both 3D printing and injection molding. The thermally conductive, yet electrically insulating composite material provides a unique combination of properties that make it desirable for heat dissipation and packaging applications in electronics. Materials were fabricated via melt mixing on a twin-screw compounder, then injection molded or extruded into filament for fused deposition modeling (FDM) 3D printing. Compositions of up to 35 wt.% BN in ABS were prepared, and the infill orientation of the 3D printed composites was varied to investigate the effect on properties. Injection molding produced a maximum in-plane conductivity of 1.45 W/m-K at 35 wt.% BN, whereas 3D printed samples of 35 wt.% BN showed a value of 0.93 W/m-K, over 5 times the conductivity of pure ABS. The resulting thermal conductivity is anisotropic; with the through-plane thermal conductivity lower by a factor of 3 for injection molding and 4 for 3D printing. Adding BN flakes caused a modest increase in the flexural modulus, but resulted in a large decrease in the flexural strength and impact toughness. It is shown that although injection molding produces parts with superior thermal and mechanical properties, BN shows much potential as a filler material for rapid prototyping of thermally conductive composites.

Effects of Thermal Exposure on Properties of Al-Li Alloys

NASA Technical Reports Server (NTRS)

Shah, Sandeep; Wells, Douglas; Stanton, William; Lawless, Kirby; Russell, Carolyn; Wagner, John; Domack, Marcia; Babel, Henry; Farahmand, Bahram; Schwab, David;

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.

Exploring a new method for the retrieval of urban thermophysical properties using thermal infrared remote sensing and deterministic modeling

NASA Astrophysics Data System (ADS)

De Ridder, K.; Bertrand, C.; Casanova, G.; Lefebvre, W.

2012-09-01

Increasingly, mesoscale meteorological and climate models are used to predict urban weather and climate. Yet, large uncertainties remain regarding values of some urban surface properties. In particular, information concerning urban values for thermal roughness length and thermal admittance is scarce. In this paper, we present a method to estimate values for thermal admittance in combination with an optimal scheme for thermal roughness length, based on METEOSAT-8/SEVIRI thermal infrared imagery in conjunction with a deterministic atmospheric model containing a simple urbanized land surface scheme. Given the spatial resolution of the SEVIRI sensor, the resulting parameter values are applicable at scales of the order of 5 km. As a study case we focused on the city of Paris, for the day of 29 June 2006. Land surface temperature was calculated from SEVIRI thermal radiances using a new split-window algorithm specifically designed to handle urban conditions, as described inAppendix A, including a correction for anisotropy effects. Land surface temperature was also calculated in an ensemble of simulations carried out with the ARPS mesoscale atmospheric model, combining different thermal roughness length parameterizations with a range of thermal admittance values. Particular care was taken to spatially match the simulated land surface temperature with the SEVIRI field of view, using the so-called point spread function of the latter. Using Bayesian inference, the best agreement between simulated and observed land surface temperature was obtained for the Zilitinkevich (1970) and Brutsaert (1975) thermal roughness length parameterizations, the latter with the coefficients obtained by Kanda et al. (2007). The retrieved thermal admittance values associated with either thermal roughness parameterization were, respectively, 1843 ± 108 J m-2 s-1/2 K-1 and 1926 ± 115 J m-2 s-1/2 K-1.

Relationships between thermal maturity indices calculated using Arrhenius equation and Lopatin method: implications for petroleum exploration

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wood, D.A.

1988-02-01

Thermal maturity can be calculated with time-temperature indices (TTI) based on the Arrhenius equation using kinetics applicable to a range of Types II and III kerogens. These TTIs are compared with TTI calculations based on the Lopatin method and are related theoretically (and empirically via vitrinite reflectance) to the petroleum-generation window. The TTIs for both methods are expressed mathematically as integrals of temperature combined with variable linear heating rates for selected temperature intervals. Heating rates control the thermal-maturation trends of buried sediments. Relative to Arrhenius TTIs, Lopatin TTIs tend to underestimate thermal maturity at high heating rates and overestimate itmore » as low heating rates. Complex burial histories applicable to a range of tectonic environments illustrate the different exploration decisions that might be made on the basis of independent results of these two thermal-maturation models. 15 figures, 8 tables.« less

Thermal properties of adsorbed molecule in external field

NASA Astrophysics Data System (ADS)

Devi, Sumana; Vidhani, Bhavna; Prasad, Vinod

2018-05-01

Thermodynamic properties such as free energy, internal energy, entropy and specific heat of an adsorbed molecule are systematically investigated in static electric field for four different confinements. The confined potentials taken are suitable for different experimental conditions and are very useful in determining properties of molecules adsorbed under different environments. The time independent Schrödinger equation is solved numerically using accurate 9-point finite difference method. The Energy spectrum thus obtained is used to find thermal properties of the adsorbed molecule. Interesting results are obtained and explained.

One-Dimensional Convective Thermal Evolution Calculation Using a Modified Mixing Length Theory: Application to Saturnian Icy Satellites

NASA Astrophysics Data System (ADS)

Kamata, Shunichi

2018-01-01

Solid-state thermal convection plays a major role in the thermal evolution of solid planetary bodies. Solving the equation system for thermal evolution considering convection requires 2-D or 3-D modeling, resulting in large calculation costs. A 1-D calculation scheme based on mixing length theory (MLT) requires a much lower calculation cost and is suitable for parameter studies. A major concern for the MLT scheme is its accuracy due to a lack of detailed comparisons with higher dimensional schemes. In this study, I quantify its accuracy via comparisons of thermal profiles obtained by 1-D MLT and 3-D numerical schemes. To improve the accuracy, I propose a new definition of the mixing length (l), which is a parameter controlling the efficiency of heat transportation due to convection, for a bottom-heated convective layer. Adopting this new definition of l, I investigate the thermal evolution of Saturnian icy satellites, Dione and Enceladus, under a wide variety of parameter conditions. Calculation results indicate that each satellite requires several tens of GW of heat to possess a thick global subsurface ocean suggested from geophysical analyses. Dynamical tides may be able to account for such an amount of heat, though the reference viscosity of Dione's ice and the ammonia content of Dione's ocean need to be very high. Otherwise, a thick global ocean in Dione cannot be maintained, implying that its shell is not in a minimum stress state.

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Strizhov, V.; Kanukova, V.; Vinogradova, T.

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 frommore » 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.« less

Temperature dependence of thermal pressure for NaCl

NASA Astrophysics Data System (ADS)

Singh, Chandra K.; Pande, Brijesh K.; Pandey, Anjani K.

2018-05-01

Engineering applications of the materials can be explored upto the desired limit of accuracy with the better knowledge of its mechanical and thermal properties such as ductility, brittleness and Thermal Pressure. For the resistance to fracture (K) and plastic deformation (G) the ratio K/G is treated as an indication of ductile or brittle character of solids. In the present work we have tested the condition of ductility and brittleness with the calculated values of K/G for the NaCl. It is concluded that the nature of NaCl can be predicted upto high temperature simply with the knowledge of its elastic stiffness constant only. Thermoelastic properties of materials at high temperature is directly related to thermal pressure and volume expansion of the materials. An expression for the temperature dependence of thermal pressure is formulated using basic thermodynamic identities. It is observed that thermal pressure ΔPth calculated for NaCl by using Kushwah formulation is in good agreement with the experimental values also the thermal pressure increases with the increase in temperature.

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.

Study of the thermal properties of selected PCMs for latent heat storage in buildings

NASA Astrophysics Data System (ADS)

Valentova, Katerina; Pechackova, Katerina; Prikryl, Radek; Ostry, Milan; Zmeskal, Oldrich

2017-07-01

The paper is focused on measurements of thermal properties of selected phase change materials (PCMs) which can be used for latent heat storage in building structures. The thermal properties were measured by the transient step-wise method and analyzed by the thermal spectroscopy. The results of three different materials (RT18HC, RT28HC, and RT35HC) and their thermal properties in solid, liquid, and phase change region were determined. They were correlated with the differential scanning calorimetry (DSC) measurement. The results will be used to determine the optimum ratio of components for the construction of drywall and plasters containing listed ingredients, respectively.

Thermal transport and thermoelectric properties of beta-graphyne nanostructures.

PubMed

Ouyang, Tao; Hu, Ming

2014-06-20

Graphyne, an allotrope of graphene, is currently a hot topic in the carbon-based nanomaterials research community. Taking beta-graphyne as an example, we performed a comprehensive study of thermal transport and related thermoelectric properties by means of nonequilibrium Green's function (NEGF). Our simulation demonstrated that thermal conductance of beta-graphyne is only approximately 26% of that of the graphene counterpart and also shows evident anisotropy. Meanwhile, thermal conductance of armchair beta-graphyne nanoribbons (A-BGYNRs) presents abnormal stepwise width dependence. As for the thermoelectric property, we found that zigzag beta-graphyne nanoribbons (Z-BGYNRs) possess superior thermoelectric performance with figure of merit value achieving 0.5 at room temperature, as compared with graphene nanoribbons (~0.05). Aiming at obtaining a better thermoelectric coefficient, we also investigated Z-BGYNRs with geometric modulations. The results show that the thermoelectric performance can be enhanced dramatically (figure of merit exceeding 1.5 at room temperature), and such enhancement strongly depends on the width of the nanoribbons and location and quantity of geometric modulation. Our findings shed light on transport properties of beta-graphyne as high efficiency thermoelectrics. We anticipate that our simulation results could offer useful guidance for the design and fabrication of future thermoelectric devices.

Micromagnetic Simulation of Thermal Effects in Magnetic Nanostructures

DTIC Science & Technology

2003-01-01

NiFe magnetic nano- elements are calculated. INTRODUCTION With decreasing size of magnetic nanostructures thermal effects become increasingly important...thermal field. The thermal field is assumed to be a Gaussian random process with the following statistical properties : (H,,,(t))=0 and (H,I.(t),H,.1(t...following property DI " =VE(M’’) - [VE(M"’)• t] t =0, for k =1.m (12) 186 The optimal path can be found using an iterative scheme. In each iteration step the

Heat Exchange in “Human body - Thermal protection - Environment” System

NASA Astrophysics Data System (ADS)

Khromova, I. V.

2017-11-01

This article is devoted to the issues of simulation and calculation of thermal processes in the system called “Human body - Thermal protection - Environment” under low temperature conditions. It considers internal heat sources and convective heat transfer between calculated elements. Overall this is important for the Heat Transfer Theory. The article introduces complex heat transfer calculation method and local thermophysical parameters calculation method in the system called «Human body - Thermal protection - Environment», considering passive and active thermal protections, thermophysical and geometric properties of calculated elements in a wide range of environmental parameters (water, air). It also includes research on the influence that thermal resistance of modern materials, used in special protective clothes development, has on heat transfer in the system “Human body - Thermal protection - Environment”. Analysis of the obtained results allows adding of the computer research data to experiments and optimizing of individual life-support system elements, which are intended to protect human body from exposure to external factors.

Effect of thermal processing practices on the properties of superplastic Al-Li alloys

NASA Technical Reports Server (NTRS)

Hales, Stephen J.; Lippard, Henry E.

1993-01-01

The effect of thermal processing on the mechanical properties of superplastically formed structural components fabricated from three aluminum-lithium alloys was evaluated. The starting materials consisted of 8090, 2090, and X2095 (Weldalite(TM) 049), in the form of commercial-grade superplastic sheet. The experimental test matrix was designed to assess the impact on mechanical properties of eliminating solution heat treatment and/or cold water quenching from post-forming thermal processing. The extensive hardness and tensile property data compiled are presented as a function of aging temperature, superplastic strain and temper/quench rate for each alloy. The tensile properties of the materials following superplastic forming in two T5-type tempers are compared with the baseline T6 temper. The implications for simplifying thermal processing without degradation in properties are discussed on the basis of the results.

Effect of electron beam irradiation on thermal and mechanical properties of epoxy polymer

NASA Astrophysics Data System (ADS)

Nguyen, A. T.; Visakh, P. M.; Nazarenko, O. B.; Chandran, C. S.; Melnikova, T. V.

2017-01-01

This study investigates the thermal and mechanical properties of epoxy polymer after exposure to different doses of electron beam irradiation. The epoxy polymer was prepared using epoxy-diane resin ED-20 cured by polyethylenepolyamine. The irradiation of the samples was carried out with doses of 30, 100 and 300 kGy. The effects of doses on thermal and mechanical properties of the epoxy polymer were investigated by the methods of thermal gravimetric analysis, tensile test, and dynamic mechanical analysis. The thermal properties of the epoxy polymer slightly increased after irradiation at the heating in air. The tensile strength and Young’s modulus of the epoxy polymer increased by the action of electron beam up to dose of 100 kGy and then decreased. The elongation at break decreased with increasing the irradiation dose.

Effective thermal and mechanical properties of polycrystalline diamond films

NASA Astrophysics Data System (ADS)

Cheng, Hao-Yu; Yang, Chi-Yuan; Yang, Li-Chueh; Peng, Kun-Cheng; Chia, Chih-Ta; Liu, Shiu-Jen; Lin, I.-Nan; Lin, Kung-Hsuan

2018-04-01

Polycrystalline diamond films were demonstrated as good candidates for electron field emitters, and their mechanical/thermal properties should thus be considered for real devices. We utilized ultrafast optical techniques to investigate the phonon dynamics of several polycrystalline diamond films, prepared by microwave plasma enhanced chemical vapor deposition. The mechanical properties (longitudinal acoustic velocity) and thermal conductivities of diamond films were evaluated from the coherent and incoherent phonon dynamics, respectively. Ultrananocrystalline diamond films were grown using a CH4 (2%)/Ar plasma, while microcrystalline diamond films were grown using a CH4 (2%)/H2 plasma. The ultrananocrystalline diamond film (with a grain size of several nanometers) possesses low acoustic velocity (14.5 nm/ps) and low thermal conductivity (3.17 W/m K) compared with other kinds of diamond films. The acoustic velocity of diamond films increased abruptly to nearly the same as that of natural diamond and remained there when the rod-shaped diamond grains were induced due to the incorporation of H2 in the growth plasma (CH4/Ar). The thermal conductivities of the materials increased monotonously with increasing incorporation of H2 in the growth plasma (CH4/Ar). The thermal conductivity of 25.6 W/m K was attained for nanocrystalline diamond films containing spherical diamond grains (with a size of several tens of nanometers). Compared with single crystalline diamond, the low thermal conductivity of polycrystalline films results from phonon scattering at the interfaces of grains and amorphous carbon in the boundary phases.

A comparative study of the mechanical and thermal properties of defective ZrC, TiC and SiC.

PubMed

Jiang, M; Zheng, J W; Xiao, H Y; Liu, Z J; Zu, X T

2017-08-24

ZrC and TiC have been proposed to be alternatives to SiC as fuel-cladding and structural materials in nuclear reactors due to their strong radiation tolerance and high thermal conductivity at high temperatures. To unravel how the presence of defects affects the thermo-physical properties under irradiation, first-principles calculations based on density function theory were carried out to investigate the mechanical and thermal properties of defective ZrC, TiC and SiC. As compared with the defective SiC, the ZrC and TiC always exhibit larger bulk modulus, smaller changes in the Young's and shear moduli, as well as better ductility. The total thermal conductivity of ZrC and TiC are much larger than that of SiC, implying that under radiation environment the ZrC and TiC will exhibit superior heat conduction ability than the SiC. One disadvantage for ZrC and TiC is that their Debye temperatures are generally lower than that of SiC. These results suggest that further improving the Debye temperature of ZrC and TiC will be more beneficial for their applications as fuel-cladding and structural materials in nuclear reactors.

Research on thermal conductivity of HGMs at vacuum in room temperature

NASA Astrophysics Data System (ADS)

Wang, Ping; Liao, Bin; An, Zhenguo; Yan, Kaiqi; Zhang, Jingjie

2018-05-01

Hollow glass microspheres (HGMs) can be used as thermal insulation materials owing to its hollow structure which brings excellent thermal insulation property and low density. At present, most researches on thermal conductivity of HGMs are focused on polymer matrix/HGMs composite materials. However, thermal conductivity of HGMs at vacuum in room temperature has rarely been investigated. In this work, thermal conductivity of six types of HGMs (T17 (0.17g/cm3), T20 (0.20g/cm3), T22 (0.22g/cm3), T25 (0.25g/cm3), T32 (0.32g/cm3) and T40 (0.40g/cm3)) at vacuum in room temperature were calculated by heat transfer of solid conduction and radiation. The calculation results showed that thermal conductivity of HGMs would be decreased by an order of magnitude compared with no vacuum. In order to verify the calculation and study vacuum thermal insulation properties of HGMs, thermal conductivity of above-mentioned HGMs at no vacuum and high vacuum in room temperature were measured by a self-made thermal conductivity measuring apparatus which was based on the transient plane source (TPS) method. The experimental results showed that thermal conductivity of HGMs were in the range of 4.2030E-02 to 6.3300E-02 W/m.K (at no vacuum) and 3.8160E-03 to 4.9660E-03 W/m.K (at high vacuum). The results indicated that experimental thermal conductivity was consistent with the calculation results and both of them were all decreased by 8-13 times at vacuum compared with no vacuum. In addition, the relationship with physical properties and thermal conductivity of HGMs has been discussed in detail. In conclusion, HGMs possess excellent thermal insulation performance at high vacuum in room temperature and have potential to further reduce thermal conductivity at the same conditions.

Towards High-Throughput, Simultaneous Characterization of Thermal and Thermoelectric Properties

NASA Astrophysics Data System (ADS)

Miers, Collier Stephen

The extension of thermoelectric generators to more general markets requires that the devices be affordable and practical (low $/Watt) to implement. A key challenge in this pursuit is the quick and accurate characterization of thermoelectric materials, which will allow researchers to tune and modify the material properties quickly. The goal of this thesis is to design and fabricate a high-throughput characterization system for the simultaneous characterization of thermal, electrical, and thermoelectric properties for device scale material samples. The measurement methodology presented in this thesis combines a custom designed measurement system created specifically for high-throughput testing with a novel device structure that permits simultaneous characterization of the material properties. The measurement system is based upon the 3o method for thermal conductivity measurements, with the addition of electrodes and voltage probes to measure the electrical conductivity and Seebeck coefficient. A device designed and optimized to permit the rapid characterization of thermoelectric materials is also presented. This structure is optimized to ensure 1D heat transfer within the sample, thus permitting rapid data analysis and fitting using a MATLAB script. Verification of the thermal portion of the system is presented using fused silica and sapphire materials for benchmarking. The fused silica samples yielded a thermal conductivity of 1.21 W/(m K), while a thermal conductivity of 31.2 W/(m K) was measured for the sapphire samples. The device and measurement system designed and developed in this thesis provide insight and serve as a foundation for the development of high throughput, simultaneous measurement platforms.

Estimation of Phonon and Carrier Thermal Conductivities for Bulk Thermoelectric Materials Using Transport Properties

NASA Astrophysics Data System (ADS)

Otsuka, Mioko; Homma, Ryoei; Hasegawa, Yasuhiro

2017-05-01

The phonon and carrier thermal conductivities of thermoelectric materials were calculated using the Wiedemann-Franz law, Boltzmann equation, and a method we propose in this study called the Debye specific heat method. We prepared polycrystalline n-type doped bismuth telluride (BiTe) and bismuth antimony (BiSb) bulk alloy samples and measured six parameters (Seebeck coefficient, resistivity, thermal conductivity, thermal diffusivity, magneto-resistivity, and Hall coefficient). The carrier density and mobility were estimated for calculating the carrier thermal conductivity by using the Boltzmann equation. In the Debye specific heat method, the phonon thermal diffusivity, and thermal conductivity were calculated from the temperature dependence of the effective specific heat by using not only the measured thermal conductivity and Debye model, but also the measured thermal diffusivity. The carrier thermal conductivity was also evaluated from the phonon thermal conductivity by using the specific heat. The ratio of carrier thermal conductivity to thermal conductivity was evaluated for the BiTe and BiSb samples, and the values obtained using the Debye specific heat method at 300 K were 52% for BiTe and <5.5% for BiSb. These values are either considerably larger or smaller than those obtained using other methods. The Dulong-Petit law was applied to validate the Debye specific heat method at 300 K, which is significantly greater than the Debye temperature of the BiTe and BiSb samples, and it was confirmed that the phonon specific heat at 300 K has been accurately reproduced using our proposed method.

Do encapsulated heat storage materials really retain their original thermal properties?

PubMed

Chaiyasat, Preeyaporn; Noppalit, Sayrung; Okubo, Masayoshi; Chaiyasat, Amorn

2015-01-14

The encapsulation of Rubitherm®27 (RT27), which is one of the most common commercially supplied heat storage materials, by polystyrene (PS), polydivinyl benzene (PDVB) and polymethyl methacrylate (PMMA) was carried out using conventional radical microsuspension polymerization. The products were purified to remove free RT27 and free polymer particles without RT27. In the cases of PS and PDVB microcapsules, the latent heats of melting and crystallization for RT27 ( and , J/g-RT27) were clearly decreased by the encapsulation. On the other hand, those of the PMMA microcapsules were the same as pure RT27. A supercooling phenomenon was observed not only for PS and PDVB but also for the PMMA microcapsules. These results indicate that the thermal properties of the heat storage materials encapsulated depend on the type of polymer shells, i.e., encapsulation by polymer shell changes the thermal properties of RT27. This is quite different from the idea of other groups in the world, in which they discussed the thermal properties based on the ΔHm and ΔHc values expressed in J/g-capsule, assuming that the thermal properties of the heat storage materials are not changed by the encapsulation. Hereafter, this report should raise an alarm concerning the "wrong" common knowledge behind developing the encapsulation technology of heat storage materials.

Pressure dependence of thermal physical properties of A-type R2O3 (R=Y, La): A first-principles study

NASA Astrophysics Data System (ADS)

Li, Y. F.; Xiao, B.; Sun, L.; Gao, Y. M.; Ma, S. Q.; Yi, D. W.

2017-04-01

The mechanical, electronic and thermal physical properties of A-type R2O3 (R=Y, La) under hydrostatic pressure are studied by first-principles calculations. The calculated band gap is 6.3 eV (5.9 eV) for Y2O3 (La2O3). Under hydrostatic pressure, both phases show anisotropic elasticity in different crystallographic directions. The isothermal bulk modulus of R2O3 decreases monotonically with the increasing of temperature from 300 K to 1500 K. The intrinsic ductile nature of both phases is confirmed by the obtained B/G ratio. The temperature dependence of linear TECs of La2O3 is stronger than that of Y2O3, and the linear TECs in [001] direction show larger values in both phases than those in [010] direction. At room temperature, the average linear TECs for Y2O3 and La2O3 are 8.40×10-6 K-1 and 8.42×10-6 K-1, respectively. Other thermal physical properties such as specific heats (CV, and CP), entropy (S), sound velocity and Debye temperature are also obtained.

THERMAL PROPERTIES AND HEATING AND COOLING DURABILITY OF REACTOR SHIELDING CONCRETE (in Japanese)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hosoi, J.; Chujo, K.; Saji, K.

1959-01-01

A study was made of the thermal properties of various concretes made of domestic raw materials for radiation shields of a power reactor and of a high- flux research reactor. The results of measurements of thermal expansion coefficient, specific heat, thermal diffusivity, thermal conductivity, cyclical heating, and cooling durability are described. Relationships between thermal properties and durability are discussed and several photographs of the concretes are given. It is shown that the heating and cooling durability of such a concrete which has a large thermal expansion coefficient or a considerable difference between the thermal expansion of coarse aggregate and themore » one of cement mortar part or aggregates of lower strength is very poor. The decreasing rates of bending strength and dynamical modulus of elasticity and the residual elongation of the concrete tested show interesting relations with the modified thermal stress resistance factor containing a ratio of bending strength and thermal expansion coefficient. The thermal stress resistance factor seems to depend on the conditions of heat transfer on the surface and on heat release in the concrete. (auth)« less

Pseudopotential plane-wave calculation of the structural properties of yttrium

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Y.; Chou, M.Y.

1991-11-01

The structural properties of hexagonal-close-packed yttrium are studied by using the plane-wave basis within the pseudopotential method and local-density-functional approximation. By employing a soft'' pseudopotential proposed by Troullier and Martins, satisfactory convergence is achieved with a plane-wave energy cutoff of 30--40 Ry for this early-transition-metal element. The overall results for the structural properties are in good agreement with experiment. It is found that the charge overlap between core and valence electrons has a substantial effect on the accuracy of the calculated structural properties. Two different calculations are performed with and without the outer-core 4{ital p} orbital included as a valencemore » state. In addition, as found in some other local-density calculations, the uncertainty in the results due to different exchange-correlation energy functionals may not be negligible in transition metals.« less

Effects of anisotropic thermal conduction on wind properties in hot accretion flow

NASA Astrophysics Data System (ADS)

Bu, De-Fu; Wu, Mao-Chun; Yuan, Ye-Fei

2016-06-01

Previous works have clearly shown the existence of winds from black hole hot accretion flow and investigated their detailed properties. In extremely low accretion rate systems, the collisional mean-free path of electrons is large compared with the length-scale of the system, thus thermal conduction is dynamically important. When the magnetic field is present, the thermal conduction is anisotropic and energy transport is along magnetic field lines. In this paper, we study the effects of anisotropic thermal conduction on the wind production in hot accretion flows by performing two-dimensional magnetohydrodynamic simulations. We find that thermal conduction has only moderate effects on the mass flux of wind. But the energy flux of wind can be increased by a factor of ˜10 due to the increase of wind velocity when thermal conduction is included. The increase of wind velocity is because of the increase of driving forces (e.g. gas pressure gradient force and centrifugal force) when thermal conduction is included. This result demonstrates that thermal conduction plays an important role in determining the properties of wind.

FORTRAN 77 programs for conductive cooling of dikes with temperature-dependent thermal properties and heat of crystallization

USGS Publications Warehouse

Delaney, P.T.

1988-01-01

Temperature histories obtained from transient heat-conduction theory are applicable to most dikes despite potential complicating effects related to magma flow during emplacement, groundwater circulation, and metamorphic reaction during cooling. Here. machine-independent FORTRAN 77 programs are presented to calculate temperatures in and around dikes as they cool conductively. Analytical solutions can treat thermal-property contrasts between the dike and host rocks, but cannot address the release of magmatic heat of crystallization after the early stages of cooling or the appreciable temperature dependence of thermal conductivity and diffusivity displayed by most rock types. Numerical solutions can incorporate these additional factors. The heat of crystallization can raise the initial temperature at the dike contact, ??c1, about 100??C above that which would be estimated if it were neglected, and can decrease the rate at which the front of solidified magma moves to the dike center by a factor of as much as three. Thermal conductivity and diffusivity of rocks increase with decreasing temperature and, at low temperatures, these properties increase more if the rocks are saturated with water. Models that treat these temperature dependencies yield estimates of ??c1 that are as much as 75??C beneath those which would be predicted if they were neglected. ?? 1988.

Characterization of Polyester Matrix Reinforced with Banana Fibers Thermal Properties by Photoacoustic Technique

NASA Astrophysics Data System (ADS)

de Assis, Foluke S.; Netto, Pedro A.; Margem, Frederico M.; Monteiro, Artur R. P. Junior Sergio N.

Synthetic fibers are being replaced gradually by natural materials such as lignocellulosic fibers. Compared to synthetic fibers, natural fibers have shown advantages in technical aspects such as environmental and economic. So there is a growing international interest in the use of those fibers. The banana fiber presents significant properties to be studied, but until now few thermal properties on banana fiber as reinforcement of polyester matrix were performed. The present work had as its objective to investigate, by photoacoustic spectroscopy and photothermal techniques the thermal properties of diffusivity, specific heat capacity and conductivity for polyester composites reinforced with banana fibers. In the polyester matrix will be added up to 30% in volume of continuous and aligned banana fibers. These values show that the incorporation of banana fibers in the polyester matrix changes its thermal properties.

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.

PEBBLE: a two-dimensional steady-state pebble bed reactor thermal hydraulics code

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vondy, D.R.

1981-09-01

This report documents the local implementation of the PEBBLE code to treat the two-dimensional steady-state pebble bed reactor thermal hydraulics problem. This code is implemented as a module of a computation system used for reactor core history calculations. Given power density data, the geometric description in (RZ), and basic heat removal conditions and thermal properties, the coolant properties, flow conditions, and temperature distributions in the pebble fuel elements are predicted. The calculation is oriented to the continuous fueling, steady state condition with consideration of the effect of the high energy neutron flux exposure and temperature history on the thermal conductivity.more » The coolant flow conditions are calculated for the same geometry as used in the neutronics calculation, power density and fluence data being used directly, and temperature results are made available for subsequent use.« less

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.

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.

Exact Thermal Transport Properties of Gray-Arsenic using Electon-Phonon Coupling

NASA Astrophysics Data System (ADS)

Kang, Seoung-Hun; Kwon, Young-Kyun

Using various theoretical methods, we investigate the thermoelectric property of gray arsenic. Thermoelectric devices that utilize the Seebeck effect convert heat flow into electrical energy. The conversion efficiency of such a device is determined by its figure of merit or ZT value, which is related to various transport coefficients, such as Seebeck coefficient and the ratio of its electrical conductivity to its thermal counterpart for given temperature. To calculate various transport coefficients and thus the ZT values of gray arsenic, we apply the Boltzmann transport theory to its electronic and phononic structures obtained by density functional theory and density functional perturbation theory together with maximally locallized Wannier functions. During this procedure, we evaluate its relaxation time accurately by explicitly considering electron-phonon coupling. Our result reveals that gray arsenic may be used for a good p-type thermoelectric devices.

Thermal Properties of Consolidated Granular Salt as a Backfill Material

NASA Astrophysics Data System (ADS)

Paneru, Laxmi P.; Bauer, Stephen J.; Stormont, John C.

2018-03-01

Granular salt has been proposed as backfill material in drifts and shafts of a nuclear waste disposal facility where it will serve to conduct heat away from the waste to the host rock. Creep closure of excavations in rock salt will consolidate (reduce the porosity of) the granular salt. This study involved measuring the thermal conductivity and specific heat of granular salt as a function of porosity and temperature to aid in understanding how thermal properties will change during granular salt consolidation accomplished at pressures and temperatures consistent with a nuclear waste disposal facility. Thermal properties of samples from laboratory-consolidated granular salt and in situ consolidated granular salt were measured using a transient plane source method at temperatures ranging from 50 to 250 °C. Additional measurements were taken on a single crystal of halite and dilated polycrystalline rock salt. Thermal conductivity of granular salt decreased with increases in temperature and porosity. Specific heat of granular salt at lower temperatures decreased with increasing porosity. At higher temperatures, porosity dependence was not apparent. The thermal conductivity and specific heat data were fit to empirical models and compared with results presented in the literature. At comparable densities, the thermal conductivities of granular salt samples consolidated hydrostatically in this study were greater than those measured previously on samples formed by quasi-static pressing. Petrographic studies of the consolidated salt indicate that the consolidation method influenced the nature of the porosity; these observations are used to explain the variation of measured thermal conductivities between the two consolidation methods. Thermal conductivity of dilated polycrystalline salt was lower than consolidated salt at comparable porosities. The pervasive crack network along grain boundaries in dilated salt impedes heat flow and results in a lower thermal conductivity

Use of thermal analysis coupled with differential scanning calorimetry, quadrupole mass spectrometry and infrared spectroscopy (TG-DSC-QMS-FTIR) to monitor chemical properties and thermal stability of fulvic and humic acids.

PubMed

Boguta, Patrycja; Sokołowska, Zofia; Skic, Kamil

2017-01-01

Thermogravimetry-coupled with differential scanning calorimetry, quadrupole mass spectrometry, and Fourier-transform infrared spectroscopy (TG-DSC-QMS-FTIR)-was applied to monitor the thermal stability (in an N2 pyrolytic atmosphere) and chemical properties of natural polymers, fulvic (FA) and humic acids (HA), isolated from chemically different soils. Three temperature ranges, R1, 40-220°C; R2, 220-430°C; and R3, 430-650°C, were distinguished from the DSC data, related to the main thermal processes of different structures (including transformations without weight loss). Weight loss (ΔM) estimated from TG curves at the above temperature intervals revealed distinct differences within the samples in the content of physically adsorbed water (at R1), volatile and labile functional groups (at R2) as well as recalcitrant and refractory structures (at R3). QMS and FTIR modules enabled the chemical identification (by masses and by functional groups, respectively) of gaseous species evolved during thermal decomposition at R1, R2 and R3. Variability in shape, area and temperature of TG, DSC, QMS and FTIR peaks revealed differences in thermal stability and chemical structure of the samples between the FAs and HAs fractions of different origin. The statistical analysis showed that the parameters calculated from QMS (areas of m/z = 16, 17, 18, 44), DSC (MaxDSC) and TG (ΔM) at R1, R2 and R3 correlated with selected chemical properties of the samples, such as N, O and COOH content as well as E2/E6 and E2/E4 indexes. This indicated a high potential for the coupled method to monitor the chemical changes of humic substances. A new humification parameter, HTD, based on simple calculations of weight loss at specific temperature intervals proved to be a good alternative to indexes obtained from other methods. The above findings showed that the TG-DSC-QMS-FTIR coupled technique can represent a useful tool for the comprehensive assessment of FAs and HAs properties related to their

Use of thermal analysis coupled with differential scanning calorimetry, quadrupole mass spectrometry and infrared spectroscopy (TG-DSC-QMS-FTIR) to monitor chemical properties and thermal stability of fulvic and humic acids

PubMed Central

Sokołowska, Zofia; Skic, Kamil

2017-01-01

Thermogravimetry–coupled with differential scanning calorimetry, quadrupole mass spectrometry, and Fourier-transform infrared spectroscopy (TG-DSC-QMS-FTIR)–was applied to monitor the thermal stability (in an N2 pyrolytic atmosphere) and chemical properties of natural polymers, fulvic (FA) and humic acids (HA), isolated from chemically different soils. Three temperature ranges, R1, 40–220°C; R2, 220–430°C; and R3, 430–650°C, were distinguished from the DSC data, related to the main thermal processes of different structures (including transformations without weight loss). Weight loss (ΔM) estimated from TG curves at the above temperature intervals revealed distinct differences within the samples in the content of physically adsorbed water (at R1), volatile and labile functional groups (at R2) as well as recalcitrant and refractory structures (at R3). QMS and FTIR modules enabled the chemical identification (by masses and by functional groups, respectively) of gaseous species evolved during thermal decomposition at R1, R2 and R3. Variability in shape, area and temperature of TG, DSC, QMS and FTIR peaks revealed differences in thermal stability and chemical structure of the samples between the FAs and HAs fractions of different origin. The statistical analysis showed that the parameters calculated from QMS (areas of m/z = 16, 17, 18, 44), DSC (MaxDSC) and TG (ΔM) at R1, R2 and R3 correlated with selected chemical properties of the samples, such as N, O and COOH content as well as E2/E6 and E2/E4 indexes. This indicated a high potential for the coupled method to monitor the chemical changes of humic substances. A new humification parameter, HTD, based on simple calculations of weight loss at specific temperature intervals proved to be a good alternative to indexes obtained from other methods. The above findings showed that the TG-DSC-QMS-FTIR coupled technique can represent a useful tool for the comprehensive assessment of FAs and HAs properties related

Application of Glass Fiber Waste Polypropylene Aggregate in Lightweight Concrete – thermal properties

NASA Astrophysics Data System (ADS)

Citek, D.; Rehacek, S.; Pavlik, Z.; Kolisko, J.; Dobias, D.; Pavlikova, M.

2018-03-01

Actual paper focus on thermal properties of a sustainable lightweight concrete incorporating high volume of waste polypropylene aggregate as partial substitution of natural aggregate. In presented experiments a glass fiber reinforced polypropylene (GFPP) which is a by-product of PP tubes production, partially substituted fine natural silica aggregate in 10, 20, 30, 40 and 50 mass %. Results were compared with a reference concrete mix without plastic waste in order to quantify the effect of GFPP use on concrete properties. Main material physical parameters were studied (bulk density, matrix density without air content, and particle size distribution). Especially a thermal transport and storage properties of GFPP were examined in dependence on compaction time. For the developed lightweight concrete, thermal properties were accessed using transient impulse technique, where the measurement was done in dependence on moisture content (from the fully water saturated state to dry state). It was found that the tested lightweight concrete should be prospective construction material possessing improved thermal insulation function and the reuse of waste plastics in concrete composition was beneficial both from the environmental and financial point of view.

Dispersion and thermal properties of lithium aluminum silicate glasses doped with Cr3+ ions

NASA Astrophysics Data System (ADS)

El-Diasty, Fouad; Abdel-Baki, Manal; Abdel Wahab, Fathy A.; Darwish, Hussein

2006-10-01

A series of new lithium aluminum silicate (LAS) glass systems doped with chromium ion is prepared. The reflectance and transmittance of the glass slabs are recorded. By means of an iteration procedure, the glass refractive index n and the extinction coefficient k and their dispersions are obtained. Across a wide spectral range of 0.2-1.6 μm, the dispersion curves are used to determine the atomic and quantum constants of the prepared glasses. These findings provide the average oscillator wavelength, the average oscillator strength, oscillator energy, dispersion energy, lattice energy, and material dispersion of the glass materials to be calculated. For optical waveguide applications, the wavelength for zero material dispersion is obtained. Dilatometric measurements are performed and the thermal expansion coefficient is calculated to throw some light on the thermo-optical properties of the present glasses correlating them with their structure and the presence of nonbridging oxygen ions.

Thermal conductive heating in fractured bedrock: Screening calculations to assess the effect of groundwater influx

NASA Astrophysics Data System (ADS)

Baston, Daniel P.; Kueper, Bernard H.

2009-02-01

A two-dimensional semi-analytical heat transfer solution is developed and a parameter sensitivity analysis performed to determine the relative importance of rock material properties (density, thermal conductivity and heat capacity) and hydrogeological properties (hydraulic gradient, fracture aperture, fracture spacing) on the ability to heat fractured rock using thermal conductive heating (TCH). The solution is developed using a Green's function approach in which an integral equation is constructed for the temperature in the fracture. Subsurface temperature distributions are far more sensitive to hydrogeological properties than material properties. The bulk ground water influx ( q) can provide a good estimate of the extent of influx cooling when influx is low to moderate, allowing the prediction of temperatures during heating without specific knowledge of the aperture and spacing of fractures. Target temperatures may not be reached or may be significantly delayed when the groundwater influx is large.

Solvation and thermal effects on the optical properties of naturaldyes: a case study on the flavylium cyanin

NASA Astrophysics Data System (ADS)

Calzolari, Arrigo; Malcioglu, Baris; Gebauer, Ralph; Varsano, Daniele; Baroni, Stefano

2011-03-01

We present a first-principles study of the effects of both hydration and thermal dynamics on the optical properties of a natural anthocyanin dye, namely, cyanin (Cya), in aqueous solution. We combine Car-Parrinello molecular dynamics and time-dependent density functional theory (TDDFT) approaches to simulate the time evolution of UV-vis spectrum of the hydrated Cya molecule at room temperature [2,3]. The spectrum of the dye calculated in the gas phase is characterized by two peaks in the red and in the blue, which would bring about a greenish hue incompatible with the dark purple coloration observed in nature. Describing the effect of the water solvent through a polarizable continuum model does not modify qualitatively the resulting picture. An explicit simulation of both solvent and thermal effects using ab-initio molecular dynamics results instead in a spectrum that is compatible with the observed coloration. This result is analyzed in terms of the spectroscopic effects of molecular distortions, induced by thermal fluctuations.

Mechanical and Thermal Properties of Praseodymium Monopnictides: AN Ultrasonic Study

NASA Astrophysics Data System (ADS)

Bhalla, Vyoma; Kumar, Raj; Tripathy, Chinmayee; Singh, Devraj

2013-09-01

We have computed ultrasonic attenuation, acoustic coupling constants and ultrasonic velocities of praseodymium monopnictides PrX(X: N, P, As, Sb and Bi) along the <100>, <110>, <111> in the temperature range 100-500 K using higher order elastic constants. The higher order elastic constants are evaluated using Coulomb and Born-Mayer potential with two basic parameters viz. nearest-neighbor distance and hardness parameter in the temperature range of 0-500 K. Several other mechanical and thermal parameters like bulk modulus, shear modulus, Young's modulus, Poisson ratio, anisotropic ratio, tetragonal moduli, Breazeale's nonlinearity parameter and Debye temperature are also calculated. In the present study, the fracture/toughness (B/G) ratio is less than 1.75 which implies that PrX compounds are brittle in nature at room temperature. The chosen material fulfilled Born criterion of mechanical stability. We also found the deviation of Cauchy's relation at higher temperatures. PrN is most stable material as it has highest valued higher order elastic constants as well as the ultrasonic velocity. Further, the lattice thermal conductivity using modified approach of Slack and Berman is determined at room temperature. The ultrasonic attenuation due to phonon-phonon interaction and thermoelastic relaxation mechanisms have been computed using modified Mason's approach. The results with other well-known physical properties are useful for industrial applications.

An experimental computational system for materials thermal properties determination and its application for spacecraft structures testing

NASA Astrophysics Data System (ADS)

Alifanov, O. M.; Budnik, S. A.; Mikhaylov, V. V.; Nenarokomov, A. V.; Titov, D. M.; Yudin, V. M.

2007-06-01

An experimental-computational system, which is developed at the Thermal Laboratory, Department Space Systems Engineering, Moscow Aviation Institute (MAI), is presented for investigating the thermal properties of composite materials by methods of inverse heat transfer problems. The system is aimed at investigating the materials in conditions of unsteady contact and/or radiation heating over a wide range of temperature changes and heating rates in a vacuum, air and inert gas medium. The paper considers the hardware components of the system, including the experiment facility and the automated system of control, measurement, data acquisition and processing, as well as the aspects of methodical support of thermal tests. In the next part the conception and realization of a computer code for experimental data processing to estimate the thermal properties of thermal-insulating materials is given. The most promising direction in further development of methods for non-destructive composite materials using the procedure of solving inverse problems is the simultaneous determination of a combination of their thermal and radiation properties. The general method of iterative regularization is concerned with application to the estimation of materials properties (e.g., example: thermal conductivity λ(T) and heat capacity C(T)). Such problems are of great practical importance in the study of material properties used as non-destructive surface shield in objects of space engineering, power engineering, etc. In the third part the results of practical implementation of hardware and software presented in the previous two parts are given for the estimating of thermal properties of thermal-insulating materials. The main purpose of this study is to confirm the feasibility and effectiveness of the methods developed and hardware equipment for determining thermal properties of particular modern high porous materials.

Non-Contact Thermal Properties Measurement with Low-Power Laser and IR Camera System

NASA Technical Reports Server (NTRS)

Hudson, Troy L.; Hecht, Michael H.

2011-01-01

As shown by the Phoenix Mars Lander's Thermal and Electrical Conductivity Probe (TECP), contact measurements of thermal conductivity and diffusivity (using a modified flux-plate or line-source heat-pulse method) are constrained by a number of factors. Robotic resources must be used to place the probe, making them unavailable for other operations for the duration of the measurement. The range of placement is also limited by mobility, particularly in the case of a lander. Placement is also subject to irregularities in contact quality, resulting in non-repeatable heat transfer to the material under test. Most important from a scientific perspective, the varieties of materials which can be measured are limited to unconsolidated or weakly-cohesive regolith materials, rocks, and ices being too hard for nominal insertion strengths. Accurately measuring thermal properties in the laboratory requires significant experimental finesse, involving sample preparation, controlled and repeatable procedures, and, practically, instrumentation much more voluminous than the sample being tested (heater plates, insulation, temperature sensors). Remote measurements (infrared images from orbiting spacecraft) can reveal composite properties like thermal inertia, but suffer both from a large footprint (low spatial resolution) and convolution of the thermal properties of a potentially layered medium. In situ measurement techniques (the Phoenix TECP is the only robotic measurement of thermal properties to date) suffer from problems of placement range, placement quality, occupation of robotic resources, and the ability to only measure materials of low mechanical strength. A spacecraft needs the ability to perform a non-contact thermal properties measurement in situ. Essential components include low power consumption, leveraging of existing or highly-developed flight technologies, and mechanical simplicity. This new in situ method, by virtue of its being non-contact, bypasses all of these

Structure and Mechanical Properties of Al-Cu-Fe-X Alloys with Excellent Thermal Stability.

PubMed

Školáková, Andrea; Novák, Pavel; Mejzlíková, Lucie; Průša, Filip; Salvetr, Pavel; Vojtěch, Dalibor

2017-11-05

In this work, the structure and mechanical properties of innovative Al-Cu-Fe based alloys were studied. We focused on preparation and characterization of rapidly solidified and hot extruded Al-Cu-Fe, Al-Cu-Fe-Ni and Al-Cu-Fe-Cr alloys. The content of transition metals affects mechanical properties and structure. For this reason, microstructure, phase composition, hardness and thermal stability have been investigated in this study. The results showed exceptional thermal stability of these alloys and very good values of mechanical properties. Alloying by chromium ensured the highest thermal stability, while nickel addition refined the structure of the consolidated alloy. High thermal stability of all tested alloys was described in context with the transformation of the quasicrystalline phases to other types of intermetallics.

Structure and Mechanical Properties of Al-Cu-Fe-X Alloys with Excellent Thermal Stability

PubMed Central

Školáková, Andrea; Novák, Pavel; Mejzlíková, Lucie; Průša, Filip; Salvetr, Pavel; Vojtěch, Dalibor

2017-01-01

In this work, the structure and mechanical properties of innovative Al-Cu-Fe based alloys were studied. We focused on preparation and characterization of rapidly solidified and hot extruded Al-Cu-Fe, Al-Cu-Fe-Ni and Al-Cu-Fe-Cr alloys. The content of transition metals affects mechanical properties and structure. For this reason, microstructure, phase composition, hardness and thermal stability have been investigated in this study. The results showed exceptional thermal stability of these alloys and very good values of mechanical properties. Alloying by chromium ensured the highest thermal stability, while nickel addition refined the structure of the consolidated alloy. High thermal stability of all tested alloys was described in context with the transformation of the quasicrystalline phases to other types of intermetallics. PMID:29113096

Thermal Properties of Capparis Decidua (ker) Fiber Reinforced Phenol Formaldehyde Composites

DOE Office of Scientific and Technical Information (OSTI.GOV)

Singh, G. P.; Mangal, Ravindra; Bhojak, N.

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).more » Good agreement between theoretical and experimental result has been found.« less

Thermoelectric properties of nanocrystalline Sb2Te3 thin films: experimental evaluation and first-principles calculation, addressing effect of crystal grain size.

PubMed

Morikawa, Satoshi; Inamoto, Takuya; Takashiri, Masayuki

2018-02-16

The effect of crystal grain size on the thermoelectric properties of nanocrystalline antimony telluride (Sb 2 Te 3 ) thin films was investigated by experiments and first-principles studies using a developed relaxation time approximation. The Sb 2 Te 3 thin films were deposited on glass substrates using radio-frequency magnetron sputtering. To change the crystal grain size of the Sb 2 Te 3 thin films, thermal annealing was performed at different temperatures. The crystal grain size, lattice parameter, and crystal orientation of the thin films were estimated using XRD patterns. The carrier concentration and in-plane thermoelectric properties of the thin films were measured at room temperature. A theoretical analysis was performed using a first-principles study based on density functional theory. The electronic band structures of Sb 2 Te 3 were calculated using different lattice parameters, and the thermoelectric properties were predicted based on the semi-classical Boltzmann transport equation in the relaxation time approximation. In particular, we introduced the effect of carrier scattering at the grain boundaries into the relaxation time approximation by estimating the group velocities from the electronic band structures. Finally, the experimentally measured thermoelectric properties were compared with those obtained by calculation. As a result, the calculated thermoelectric properties were found to be in good agreement with the experimental results. Therefore, we can conclude that introducing the effect of carrier scattering at the grain boundaries into the relaxation time approximation contributes to enhance the accuracy of a first-principles calculation relating to nanocrystalline materials.

Thermoelectric properties of nanocrystalline Sb2Te3 thin films: experimental evaluation and first-principles calculation, addressing effect of crystal grain size

NASA Astrophysics Data System (ADS)

Morikawa, Satoshi; Inamoto, Takuya; Takashiri, Masayuki

2018-02-01

The effect of crystal grain size on the thermoelectric properties of nanocrystalline antimony telluride (Sb2Te3) thin films was investigated by experiments and first-principles studies using a developed relaxation time approximation. The Sb2Te3 thin films were deposited on glass substrates using radio-frequency magnetron sputtering. To change the crystal grain size of the Sb2Te3 thin films, thermal annealing was performed at different temperatures. The crystal grain size, lattice parameter, and crystal orientation of the thin films were estimated using XRD patterns. The carrier concentration and in-plane thermoelectric properties of the thin films were measured at room temperature. A theoretical analysis was performed using a first-principles study based on density functional theory. The electronic band structures of Sb2Te3 were calculated using different lattice parameters, and the thermoelectric properties were predicted based on the semi-classical Boltzmann transport equation in the relaxation time approximation. In particular, we introduced the effect of carrier scattering at the grain boundaries into the relaxation time approximation by estimating the group velocities from the electronic band structures. Finally, the experimentally measured thermoelectric properties were compared with those obtained by calculation. As a result, the calculated thermoelectric properties were found to be in good agreement with the experimental results. Therefore, we can conclude that introducing the effect of carrier scattering at the grain boundaries into the relaxation time approximation contributes to enhance the accuracy of a first-principles calculation relating to nanocrystalline materials.

Lattice stabilities, mechanical and thermodynamic properties of Al3Tm and Al3Lu intermetallics under high pressure from first-principles calculations

NASA Astrophysics Data System (ADS)

Xu-Dong, Zhang; Wei, Jiang

2016-02-01

The effects of high pressure on lattice stability, mechanical and thermodynamic properties of L12 structure Al3Tm and Al3Lu are studied by first-principles calculations within the VASP code. The phonon dispersion curves and density of phonon states are calculated by using the PHONONPY code. Our results agree well with the available experimental and theoretical values. The vibrational properties indicate that Al3Tm and Al3Lu keep their dynamical stabilities in L12 structure up to 100 GPa. The elastic properties and Debye temperatures for Al3Tm and Al3Lu increase with the increase of pressure. The mechanical anisotropic properties are discussed by using anisotropic indices AG, AU, AZ, and the three-dimensional (3D) curved surface of Young’s modulus. The calculated results show that Al3Tm and Al3Lu are both isotropic at 0 GPa and anisotropic under high pressure. In the present work, the sound velocities in different directions for Al3Tm and Al3Lu are also predicted under high pressure. We also calculate the thermodynamic properties and provide the relationships between thermal parameters and temperature/pressure. These results can provide theoretical support for further experimental work and industrial applications. Project supported by the Scientific Technology Plan of the Educational Department of Liaoning Province and Liaoning Innovative Research Team in University, China (Grant No. LT2014004) and the Program for the Young Teacher Cultivation Fund of Shenyang University of Technology, China (Grant No. 005612).

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.

Thermal properties of composite materials : effective conductivity tensor and edge effects

NASA Astrophysics Data System (ADS)

Matine, A.; Boyard, N.; Cartraud, P.; Legrain, G.; Jarny, Y.

2012-11-01

The homogenization theory is a powerful approach to determine the effective thermal conductivity tensor of heterogeneous materials such as composites, including thermoset matrix and fibres. Once the effective properties are calculated, they can be used to solve a heat conduction problem on the composite structure at the macroscopic scale. This approach leads to good approximations of both the heat flux and temperature in the interior zone of the structure, however edge effects occur in the vicinity of the domain boundaries. In this paper, following the approach proposed in [10] for elasticity, it is shown how these edge effects can be corrected. Thus an additional asymptotic expansion is introduced, which plays the role of a edge effect term. This expansion tends to zero far from the boundary, and is assumed to decrease exponentially. Moreover, the length of the edge effect region can be determined from the solution of an eigenvalue problem. Numerical examples are considered for a standard multilayered material. The homogenized solutions computed with a finite element software, and corrected with the edge effect terms, are compared to a heterogeneous finite element solution at the microscopic scale. The influences of the thermal contrast and scale factor are illustrated for different kind of boundary conditions.

Assessing the perception and reality of arguments against thermal waste treatment plants in terms of property prices

DOE Office of Scientific and Technical Information (OSTI.GOV)

Phillips, K.J.O.; Longhurst, P.J.; Wagland, S.T., E-mail: s.t.wagland@cranfield.ac.uk

Highlights: • Previous research studies have shown that EfW facilities negatively impact the local house prices. • In this study property prices surrounding 3 operational EfW plants were analysed. • No significant negative effect on property prices due to an incinerator was found. - Abstract: The thermal processing of waste materials, although considered to be an essential part of waste management, is often sharply contested in the UK. Arguments such as health, depletion of resources, cost, noise, odours, traffic movement and house prices are often cited as reasons against the development of such facilities. This study aims to review themore » arguments and identify any effect on property prices due to the public perception of the plant. A selection of existing energy from waste (EfW) facilities in the UK, operational for at least 7 years, was selected and property sales data, within 5 km of the sites, was acquired and analysed in detail. The locations of the properties were calculated in relation to the plant using GIS software (ArcGIS) and the distances split into 5 zones ranging from 0 to 5 km from the site. The local property sale prices, normalised against the local house price index, were compared in two time periods, before and after the facility became operational, across each of the 5 zones. In all cases analysed no significant negative effect was observed on property prices at any distance within 5 km from a modern operational incinerator. This indicated that the perceived negative effect of the thermal processing of waste on local property values is negligible.« less

Ablation and Thermal Response Property Model Validation for Phenolic Impregnated Carbon Ablator

NASA Technical Reports Server (NTRS)

Milos, F. S.; Chen, Y.-K.

2009-01-01

Phenolic Impregnated Carbon Ablator was the heatshield material for the Stardust probe and is also a candidate heatshield material for the Orion Crew Module. As part of the heatshield qualification for Orion, physical and thermal properties were measured for newly manufactured material, included emissivity, heat capacity, thermal conductivity, elemental composition, and thermal decomposition rates. Based on these properties, an ablation and thermal-response model was developed for temperatures up to 3500 K and pressures up to 100 kPa. The model includes orthotropic and pressure-dependent thermal conductivity. In this work, model validation is accomplished by comparison of predictions with data from many arcjet tests conducted over a range of stagnation heat flux and pressure from 107 Watts per square centimeter at 2.3 kPa to 1100 Watts per square centimeter at 84 kPa. Over the entire range of test conditions, model predictions compare well with measured recession, maximum surface temperatures, and in depth temperatures.

Nanocrystalline CuNi alloys: improvement of mechanical properties and thermal stability

NASA Astrophysics Data System (ADS)

Nogues, Josep; Varea, A.; Pellicer, E.; Sivaraman, K. M.; Pane, S.; Nelson, B. J.; Surinach, S.; Baro, M. D.; Sort, J.

2014-03-01

Nanocrystalline metallic films are known to benefit from novel and enhanced physical and chemical properties. In spite of these outstanding properties, nanocrystalline metals typically show relatively poor thermal stability which leads to deterioration of the properties due to grain coarsening. We have studied nanocrystalline Cu1-xNix (0.56 < x < 1) thin films (3 μm-thick) electrodeposited galvanostatically onto Cu/Ti/Si (100) substrates. CuNi thin films exhibit large values of hardness (6.15 < H < 7.21 GPa), which can be tailored by varying the composition. However, pure Ni films (x = 1) suffer deterioration of their mechanical and magnetic properties after annealing during 3 h at relatively low temperatures (TANN > 475 K) due to significant grain growth. Interestingly, alloying Ni with Cu clearly improves the thermal stability of the material because grain coarsening is delayed due to segregation of a Cu-rich phase at grain boundaries, thus preserving both the mechanical and magnetic properties up to higher TANN.

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.

Development of Methodologies for the Estimation of Thermal Properties Associated with Aerospace Vehicles

NASA Technical Reports Server (NTRS)

Scott, Elaine P.

1996-01-01

A thermal stress analysis is an important aspect in the design of aerospace structures and vehicles such as the High Speed Civil Transport (HSCT) at the National Aeronautics and Space Administration Langley Research Center (NASA-LaRC). These structures are complex and are often composed of numerous components fabricated from a variety of different materials. The thermal loads on these structures induce temperature variations within the structure, which in turn result in the development of thermal stresses. Therefore, a thermal stress analysis requires knowledge of the temperature distributions within the structures which consequently necessitates the need for accurate knowledge of the thermal properties, boundary conditions and thermal interface conditions associated with the structural materials. The goal of this proposed multi-year research effort was to develop estimation methodologies for the determination of the thermal properties and interface conditions associated with aerospace vehicles. Specific objectives focused on the development and implementation of optimal experimental design strategies and methodologies for the estimation of thermal properties associated with simple composite and honeycomb structures. The strategy used in this multi-year research effort was to first develop methodologies for relatively simple systems and then systematically modify these methodologies to analyze complex structures. This can be thought of as a building block approach. This strategy was intended to promote maximum usability of the resulting estimation procedure by NASA-LARC researchers through the design of in-house experimentation procedures and through the use of an existing general purpose finite element software.

Thermal treatment and mechanical properties of aluminum-2021

NASA Technical Reports Server (NTRS)

Brennecke, M. W.

1970-01-01

Mechanical properties, after thermal treatments, are summarized for sheet and plate of copper-rich, high-strength, heat-treatable aluminum-2021. The alloy is quench sensitive, quench rate and variations in aging affect corrosion behavior. Aging effects on yield strength, tensile strength, and elongation of sheet and plate are compared.

Silver nanoparticles with 4,4‧-dicyanamidobiphenyl ligand: Synthesis, photoluminescent and electroluminescent properties and DFT calculations

NASA Astrophysics Data System (ADS)

Chiniforoshan, Hossein; Khalesi, Sara Bahmanpour; Tabrizi, Leila; Hajipour, Abdol R.; Chermahini, Alireza Najafi; Karimzadeh, Morteza

2015-02-01

In this research, a new complex of 4,4‧-dicyanamidobiphenyl (bpH2) ligand, Ag(bpH) has been synthesized and characterized by FT-IR, UV-Vis spectroscopies, and elemental analysis. The morphology and size of complex were determined by the scanning electron microscopy (SEM) image. The diameter of the complex was about 61 nm and the nanoparticles were spherical. TGA result indicated that this complex was thermally stable. Also, photoluminescent and electroluminescent properties of Ag(bpH) were reported. The blue-green light emission was observed by fabricating double-layer devices using Ag(bpH) as electron-transport and NPB as hole-transport material. In addition, this complex was optimized by B3LYP/LANL2DZ method. The calculated FT-IR and UV-Vis data are in better agreement with the experimental results. In addition to DFT calculations, natural bond orbital (NBO) was also performed at the same level of theory.

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.

Thermal oxidation of synthesized graphenes and their optical property characterization.

PubMed

Lee, Byeong-Joo; Jeong, Goo-Hwan

2011-07-01

The results of the thermal oxidation of synthesized graphenes and their optical property characterization using Raman spectroscopy are reported. Graphene was synthesized via thermal-chemical vapor deposition on Ni catalytic thin films deposited by electron beam deposition, and was successfully transferred onto three-dimensional trench substrates to obtain a suspended structure, which is the most appropriate template for use in probing the changes of physical properties of graphene by ignoring the substrate effects. The thermal oxidation was performed in a tube furnace at an elevated temperature of 500 degrees C under air, and Raman analysis was repeatedly carried out to investigate the oxidation effects. A drastic structural change of graphene was anticipated from the based on the dramatic changes in the Raman spectra. It is expected that controlled oxidation will help systematically decrease in the number of graphene layers, which will contribute to the successful development of graphene-based devices that are capable of operating under oxidative environments.

Study of the thermal properties of low k dielectric thin films

NASA Astrophysics Data System (ADS)

Hu, Chuan

The integration of low k material is of great importance for the performance of an electronic device as the result of shrink in the device size. The thermal conductivity of low k materials is usually much lower than that of the traditionally used SiO2 and thus a tradeoff has to be properly evaluated. The thermal conduction in amorphous thin films is not only industrially important but also scientifically interesting. Many efforts have been done to understand the "phonon" propagation in an amorphous medium. Two experimental tools to study thermal properties are developed. The photothermal technique is an optical far field method and the 3o technique is an electrical near field method. The free standing and on-wafer photothermal techniques measure the out-of-plane thermal diffusivity directly and the 3o technique measures the out-of-plane thermal conductivity under our typical experimental configurations. The thermal diffusivities of a rigid rod like polyimide PI2611 and a flexible PI2545 are measured using the photothermal technique. The thermal anisotropy is studied by comparing our measurements with the result from in-plane measurements. The porosity dependence of thermal conductivity of Xerogel is studied by 3o technique. The fast drop in thermal conductivity is explained as the result of porosity and thermal contact in solid phase. A scaling rule of thermal conductivity as a function of porosity is proposed to the show the tradeoff between the thermal and the electrical properties. The possible impact of integrating low k materials in an interconnect structure is evaluated. The effective thermal conductivity of polymeric thin films as thin as 70 A is measured by 3o technique. The interfacial thermal resistances of Al/polymer/Si sandwich structure are found to be about 2 to 10 times larger than that of Al/SiO2/Si and the bulk thermal conductivities of polymers are found to be about 5 to 10 times smaller than that of SiO 2. The thermal conductivity of amorphous

FP-LAPW study of structural, electronic, elastic, mechanical and thermal properties of AlFe intermetallic

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jain, Ekta, E-mail: jainekta05@gmail.com; Pagare, Gitanjali, E-mail: gita-pagare@yahoo.co.in; Sanyal, S. P., E-mail: sps.physicsbu@gmail.com

2016-05-06

The structural, electronic, elastic, mechanical and thermal properties of AlFe intermetallic compound in B{sub 2}-type (CsCl) structure have been investigated using first-principles calculations. The exchange-correlation term was treated within generalized gradient approximation. Ground state properties i.e. lattice constants (a{sub 0}), bulk modulus (B) and first-order pressure derivative of bulk modulus (B’) are presented. The density of states are derived which show the metallic character of present compound. Our results for C{sub 11}, C{sub 12} and C{sub 44} agree well with previous theoretical data. Using Pugh’s criteria (B/G{sub H} < 1.75), brittle character of AlFe is satisfied. In addition shear modulusmore » (G{sub H}), Young’s modulus (E), sound wave velocities and Debye temperature (θ{sub D}) have also been estimated.« less

Evaluation of neutron thermalization parameters and benchmark reactor calculations using a synthetic scattering function for molecular gases

NASA Astrophysics Data System (ADS)

Gillette, V. H.; Patiño, N. E.; Granada, J. R.; Mayer, R. E.

1989-08-01

Using a synthetic incoherent scattering function which describes the interaction of neutrons with molecular gases we provide analytical expressions for zero- and first-order scattering kernels, σ0( E0 → E), σ1( E0 → E), and total cross section σ0( E0). Based on these quantities, we have performed calculations of thermalization parameters and transport coefficients for H 2O, D 2O, C 6H 6 and (CH 2) n at room temperature. Comparison of such values with available experimental data and other calculations is satisfactory. We also generated nuclear data libraries for H 2O with 47 thermal groups at 300 K and performed some benchmark calculations ( 235U, 239Pu, PWR cell and typical APWR cell); the resulting reactivities are compared with experimental data and ENDF/B-IV calculations.

Study of the thermal properties of filaments for 3D printing

DOE Office of Scientific and Technical Information (OSTI.GOV)

Trhlíková, Lucie, E-mail: xctrhlikova@fch.vutbr.cz; Zmeskal, Oldrich, E-mail: zmeskal@fch.vutbr.cz; Florian, Pavel, E-mail: xcflorianp@fch.vutbr.cz

Various materials are used for 3D printing, most commonly Acrylonitrile butadiene styrene (ABS), Polylactic acid (PLA), Polyethylene (PET) and Polypropylene (PP). These materials differ mainly in their melting point, which significantly influences the properties of the final products. Filaments are melted in the print head during the printing process. The temperature range is from 150 °C to 250 °C depending on the technology used. The optimum temperature for the cooling substrate on which printing is carried out is chosen so as to ensure uniform cooling and deformation. It generally varies between (40 – 100) °C. From the above it ismore » clear that both temperatures can significantly affect the properties of the printed 3D object. It is therefore important to determine the thermal parameters (thermal conductivity, specific heat and thermal diffusivity) of the materials used across the entire range of temperatures. For evaluating the properties of different types of PLA materials, the step transient method was used, which allows determination of all required parameters using a fractal heat transfer model.« less

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.

Thermophysical Properties of Matter-The TPRC Data Series. Volume 10. Thermal Diffusivity

DTIC Science & Technology

1974-01-01

Encyclopaedia Britannica, The 19. Mikryukov , V . E ., "Temperature Dependence of the Heat Encyclopaedia Britannica Co.. New York, 11th Edition, Conductivity and...translation: Phys. Metals and Metallog. USSR, 12 (4), 39-44, 1962. 54 27539 Mikryukov , V . E . and Karagezyan, A. G., "Thermal and Electrical Properties of...Chem. Res., 62 (1), 8-13, 1968. 248 38076, Kirichenko, P.1. and Mikryukov , V . E ., "Thermal and Electrical Properties of Some Alloys of the 36392

Thermal and mechanical properties of TPU/PBT reinforced by carbon fiber

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huang, Jintao; Liu, Huanyu; Lu, Xiang

2016-03-09

In this study, thermal, mechanical properties and processability were performed on a series of carbon fiber (CF) filled thermoplastic polyurethane (TPU)/poly (butylene terephthalate) (PBT) composites to identify the effect of CF weight fraction on the properties of TPU/PBT. Scanning Electronic Microscope (SEM) show that CFs are uniformly dispersed in TPU/PBT matrix and there are no agglomerations. Melt flow index (MFI) show that the melt viscosity increased with the CF loading. Thermogravimetric analysis (TGA) revealed that the introduction of CF into organic materials tend to improve their thermal stability. The mechanical properties indicated that tensile strength and modulus, flexural strength andmore » modulus, improved with an increase in CF loading, but the impact strength decreased by the loading of CF.« less

Nanofluid Types, Their Synthesis, Properties and Incorporation in Direct Solar Thermal Collectors: A Review.

PubMed

Chamsa-Ard, Wisut; Brundavanam, Sridevi; Fung, Chun Che; Fawcett, Derek; Poinern, Gerrard

2017-05-31

The global demand for energy is increasing and the detrimental consequences of rising greenhouse gas emissions, global warming and environmental degradation present major challenges. Solar energy offers a clean and viable renewable energy source with the potential to alleviate the detrimental consequences normally associated with fossil fuel-based energy generation. However, there are two inherent problems associated with conventional solar thermal energy conversion systems. The first involves low thermal conductivity values of heat transfer fluids, and the second involves the poor optical properties of many absorbers and their coating. Hence, there is an imperative need to improve both thermal and optical properties of current solar conversion systems. Direct solar thermal absorption collectors incorporating a nanofluid offers the opportunity to achieve significant improvements in both optical and thermal performance. Since nanofluids offer much greater heat absorbing and heat transfer properties compared to traditional working fluids. The review summarizes current research in this innovative field. It discusses direct solar absorber collectors and methods for improving their performance. This is followed by a discussion of the various types of nanofluids available and the synthesis techniques used to manufacture them. In closing, a brief discussion of nanofluid property modelling is also presented.

Application of millisecond pulsed laser for thermal fatigue property evaluation

NASA Astrophysics Data System (ADS)

Pan, Sining; Yu, Gang; Li, Shaoxia; He, Xiuli; Xia, Chunyang; Ning, Weijian; Zheng, Caiyun

2018-02-01

An approach based on millisecond pulsed laser is proposed for thermal fatigue property evaluation in this paper. Cyclic thermal stresses and strains within millisecond interval are induced by complex and transient temperature gradients with pulsed laser heating. The influence of laser parameters on surface temperature is studied. The combination of low pulse repetition rate and high pulse energy produces small temperature oscillation, while high pulse repetition rate and low pulse energy introduces large temperature shock. The possibility of application is confirmed by two thermal fatigue tests of compacted graphite iron with different laser controlled modes. The developed approach is able to fulfill the preset temperature cycles and simulate thermal fatigue failure of engine components.

Phenylethynyl Silsesquioxanes: Monomer Synthesis, Characterization,Thermolysis and Thermal Properties

DTIC Science & Technology

2016-12-14

thermal, mechanical and surface properties of many polymeric systems. A useful analogy is that a POSS is nano-sized particle of silica solubilzed...with organic modifiers (RSiO1.5)n; the organic periphery determines how well the POSS can interact with any host polymer , while the siliceous core adds...various materials affects polymer properties. Herein is reported a synthesis strategy to produce POSS-containing, thermosetting phenylethynyls to yield

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

Martian particle size based on thermal inertia corrected for elevation-dependent atmospheric properties

NASA Technical Reports Server (NTRS)

Bridges, N. T.

1993-01-01

Thermal inertia is commonly used to derive physical properties of the Martian surface. If the surface is composed of loosely consolidated grains, then the thermal conductivity derived from the inertia can theoretically be used to compute the particle size. However, one persistent difficulty associated with the interpretation of thermal inertia and the derivation of particle size from it has been the degree to which atmospheric properties affect both the radiation balance at the surface and the gas conductivity. These factors vary with atmospheric pressure so that derived thermal inertias and particle sizes are a function of elevation. By utilizing currently available thermal models and laboratory information, a fine component thermal inertia map was convolved with digital topography to produce particle size maps of the Martian surface corrected for these elevation-dependent effects. Such an approach is especially applicable for the highest elevations on Mars, where atmospheric back radiation and gas conductivity are low.

Study of the thermal stability of studtite by in situ Raman spectroscopy and DFT calculations

NASA Astrophysics Data System (ADS)

Colmenero, Francisco; Bonales, Laura J.; Cobos, Joaquín; Timón, Vicente

2017-03-01

The design of a safe spent nuclear fuel repository requires the knowledge of the stability of the secondary phases which precipitate when water reaches the fuel surface. Studtite is recognized as one of the secondary phases that play a key-role in the mobilization of the radionuclides contained in the spent fuel. Thereby, it has been identified as a product formed under oxidation conditions at the surface of the fuel, and recently found as a corrosion product in the Fukushima-Daiichi nuclear plant accident. Thermal stability is one of the properties that should be determined due to the high temperature of the fuel. In this work we report a detailed analysis of the structure and thermal stability of studtite. The structure has been studied both by experimental techniques (SEM, TGA, XRD and Raman spectroscopy) and theoretical DFT electronic structure and spectroscopic calculations. The comparison of the results allows us to perform for the first time the Raman bands assignment of the whole spectrum. The thermal stability of studtite has been analyzed by in situ Raman spectroscopy, with the aim of studying the effect of the heating rate and the presence of water. For this purpose, a new cell has been designed. The results show that studtite is stable under dry conditions only at temperatures below 30 °C, in contrast with the higher temperatures published up to date ( 130 °C). Opposite behaviour has been found when studtite is in contact with water; under these conditions studtite is stable up to 90 °C, what is consistent with the encounter of this phase after the Fukushima-Daiichi accident.

Study of the thermal stability of studtite by in situ Raman spectroscopy and DFT calculations.

PubMed

Colmenero, Francisco; Bonales, Laura J; Cobos, Joaquín; Timón, Vicente

2017-03-05

The design of a safe spent nuclear fuel repository requires the knowledge of the stability of the secondary phases which precipitate when water reaches the fuel surface. Studtite is recognized as one of the secondary phases that play a key-role in the mobilization of the radionuclides contained in the spent fuel. Thereby, it has been identified as a product formed under oxidation conditions at the surface of the fuel, and recently found as a corrosion product in the Fukushima-Daiichi nuclear plant accident. Thermal stability is one of the properties that should be determined due to the high temperature of the fuel. In this work we report a detailed analysis of the structure and thermal stability of studtite. The structure has been studied both by experimental techniques (SEM, TGA, XRD and Raman spectroscopy) and theoretical DFT electronic structure and spectroscopic calculations. The comparison of the results allows us to perform for the first time the Raman bands assignment of the whole spectrum. The thermal stability of studtite has been analyzed by in situ Raman spectroscopy, with the aim of studying the effect of the heating rate and the presence of water. For this purpose, a new cell has been designed. The results show that studtite is stable under dry conditions only at temperatures below 30°C, in contrast with the higher temperatures published up to date (~130°C). Opposite behaviour has been found when studtite is in contact with water; under these conditions studtite is stable up to 90°C, what is consistent with the encounter of this phase after the Fukushima-Daiichi accident. Copyright © 2016 Elsevier B.V. All rights reserved.

Steady and unsteady calculations on thermal striping phenomena in triple-parallel jet

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yu, Y. Q.; Merzari, E.; Thomas, J. W.

2017-02-01

The phenomenon of thermal striping is encountered in liquid metal cooled fast reactors (LMFR), in which temperature fluctuation due to convective mixing between hot and cold fluids can lead to a possibility of crack initiation and propagation in the structure due to high cycle thermal fatigue. Using sodium experiments of parallel triple jets configuration performed by Japan Atomic Energy Agency (JAEA) as benchmark, numerical simulations were carried out to evaluate the temperature fluctuation characteristics in fluid and the transfer characteristics of temperature fluctuation from fluid to structure, which is important to assess the potential thermal fatigue damage. In this study,more » both steady (RANS) and unsteady (URANS, LES) methods were applied to predict the temperature fluctuations of thermal striping. The parametric studies on the effects of mesh density and boundary conditions on the accuracy of the overall solutions were also conducted. The velocity, temperature and temperature fluctuation intensity distribution were compared with the experimental data. As expected, steady calculation has limited success in predicting the thermal–hydraulic characteristics of the thermal striping, highlighting the limitations of the RANS approach in unsteady heat transfer simulations. The unsteady results exhibited reasonably good agreement with experimental results for temperature fluctuation intensity, as well as the average temperature and velocity components at the measurement locations.« less

Phenomenological crystal-field model of the magnetic and thermal properties of the Kondo-like system UCu2Si2

NASA Astrophysics Data System (ADS)

Troć, R.; Gajek, Z.; Pikul, A.; Misiorek, H.; Colineau, E.; Wastin, F.

2013-07-01

The transport properties described previously [Troć , Phys. Rev. BPRBMDO1098-012110.1103/PhysRevB.85.224434 85, 224434 (2012)] as well as the magnetic and thermal properties presented in this paper, observed for single-crystalline UCu2Si2, are discussed by assuming a dual (localized-itinerant) scenario. The electronic states of the localized 5f electrons in UCu2Si2 are constructed using the effective Hamiltonian known for ionic systems, allowing us to treat the Coulomb, spin-orbital, and crystal-field interactions on equal footing. The space of parameters has been restricted in the initial steps with the aid of the angular overlap model approximation. The final crystal-field parameters, obtained from the refined steps of calculations, are relatively large (in absolute values), which we attribute to the hybridization characteristic of the metallic systems on the verge of localization. The proposed crystal-field model reproduces correctly with satisfactory accuracy the magnetic and thermal properties of UCu2Si2 in agreement also with the transport properties reported previously. Considerable crystal-field splitting of the ground multiplet of 2760 K is responsible for a large anisotropy in the magnetic behavior, observed in the whole temperature range explored.

Structural, electronic, elastic, thermoelectric and thermodynamic properties of the NbMSb half heusler (M=Fe, Ru, Os) compounds with first principle calculations

NASA Astrophysics Data System (ADS)

Abid, O. Miloud; Menouer, S.; Yakoubi, A.; Khachai, H.; Omran, S. Bin; Murtaza, G.; Prakash, Deo; Khenata, R.; Verma, K. D.

2016-05-01

The structural, electronic, elastic, thermoelectric and thermodynamic properties of NbMSb (M = Fe, Ru, Os) half heusler compounds are reported. The full-potential linearized augmented plane wave (FP-LAPW) plus local orbital (lo) method, based on the density functional theory (DFT) was employed for the present study. The equilibrium lattice parameter results are in good compliance with the available experimental measurements. The electronic band structure and Boltzmann transport calculations indicated a narrow indirect energy band gap for the compound having electronic structure favorable for thermoelectric performance as well as with substantial thermopowers at temperature ranges from 300 K to 800 K. Furthermore, good potential for thermoelectric performance (thermopower S ≥ 500 μeV) was found at higher temperature. In addition, the analysis of the charge density, partial and total densities of states (DOS) of three compounds demonstrate their semiconducting, ionic and covalent characters. Conversely, the calculated values of the Poisson's ratio and the B/G ratio indicate their ductile makeup. The thermal properties of the compounds were calculated by quasi-harmonic Debye model as implemented in the GIBBS code.

Associated with aerospace vehicles development of methodologies for the estimation of thermal properties

NASA Technical Reports Server (NTRS)

Scott, Elaine P.

1994-01-01

Thermal stress analyses are an important aspect in the development of aerospace vehicles at NASA-LaRC. These analyses require knowledge of the temperature distributions within the vehicle structures which consequently necessitates the need for accurate thermal property data. The overall goal of this ongoing research effort is to develop methodologies for the estimation of the thermal property data needed to describe the temperature responses of these complex structures. The research strategy undertaken utilizes a building block approach. The idea here is to first focus on the development of property estimation methodologies for relatively simple conditions, such as isotropic materials at constant temperatures, and then systematically modify the technique for the analysis of more and more complex systems, such as anisotropic multi-component systems. The estimation methodology utilized is a statistically based method which incorporates experimental data and a mathematical model of the system. Several aspects of this overall research effort were investigated during the time of the ASEE summer program. One important aspect involved the calibration of the estimation procedure for the estimation of the thermal properties through the thickness of a standard material. Transient experiments were conducted using a Pyrex standard at various temperatures, and then the thermal properties (thermal conductivity and volumetric heat capacity) were estimated at each temperature. Confidence regions for the estimated values were also determined. These results were then compared to documented values. Another set of experimental tests were conducted on carbon composite samples at different temperatures. Again, the thermal properties were estimated for each temperature, and the results were compared with values obtained using another technique. In both sets of experiments, a 10-15 percent off-set between the estimated values and the previously determined values was found. Another effort

Thermal Exposure Effects on Properties of Al-Li Alloy Plate Products

NASA Technical Reports Server (NTRS)

Shah, Sandeep; Wells, Douglas; Wagner, John; Babel, Henry

2002-01-01

Aluminum-Lithium (AL-Li) alloys offer significant performance benefits for aerospace structural applications due to their higher specific properties compared with conventional aluminum alloys. For example, the application of an Al-Li alloy to the space shuttle external cryogenic fuel tank contributed to the weight savings that enabled successful deployment of International Space Station components. The composition and heat treatment of this alloy were optimized specifically for strength-toughness considerations for an expendable cryogenic tank. Time dependent properties related to reliability, such as thermal stability, fatigue, and corrosion, will be of significant interest when materials are evaluated for a reusable cryotank structure. As most aerospace structural hardware is weight sensitive, a reusable cryotank will be designed to the limits of the materials mechanical properties. Therefore, this effort was designed to establish the effects of thermal exposure on the mechanical properties and microstructure of one relatively production mature alloy and two developmental alloys C458 and L277. Tensile and fracture toughness behavior was evaluated after exposure to temperatures as high as 3oooF for up to IO00 hrs. Microstructural changes were also evaluated to correlate with the observed data trends. The ambient temperature parent metal data showed an increase in strength and reduction in elongation after exposure at lower temperatures. Strength reached a peak with intermediate temperature exposure followed by a decrease at highest exposure temperature. Characterizing the effect of thermal exposure on the properties of Al-Li alloys is important to defining a service limiting temperature, exposure time, and end-of-life properties.

The transient divided bar method for laboratory measurements of thermal properties

NASA Astrophysics Data System (ADS)

Bording, Thue S.; Nielsen, Søren B.; Balling, Niels

2016-12-01

Accurate information on thermal conductivity and thermal diffusivity of materials is of central importance in relation to geoscience and engineering problems involving the transfer of heat. Several methods, including the classical divided bar technique, are available for laboratory measurements of thermal conductivity, but much fewer for thermal diffusivity. We have generalized the divided bar technique to the transient case in which thermal conductivity, volumetric heat capacity and thereby also thermal diffusivity are measured simultaneously. As the density of samples is easily determined independently, specific heat capacity can also be determined. The finite element formulation provides a flexible forward solution for heat transfer across the bar, and thermal properties are estimated by inverse Monte Carlo modelling. This methodology enables a proper quantification of experimental uncertainties on measured thermal properties and information on their origin. The developed methodology was applied to various materials, including a standard ceramic material and different rock samples, and measuring results were compared with results applying traditional steady-state divided bar and an independent line-source method. All measurements show highly consistent results and with excellent reproducibility and high accuracy. For conductivity the obtained uncertainty is typically 1-3 per cent, and for diffusivity uncertainty may be reduced to about 3-5 per cent. The main uncertainty originates from the presence of thermal contact resistance associated with the internal interfaces in the bar. These are not resolved during inversion and it is imperative that they are minimized. The proposed procedure is simple and may quite easily be implemented to the many steady-state divided bar systems in operation. A thermally controlled bath, as applied here, may not be needed. Simpler systems, such as applying temperature-controlled water directly from a tap, may also be applied.

FP-LAPW calculations of the elastic, electronic and thermoelectric properties of the filled skutterudite CeRu{sub 4}Sb{sub 12}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shankar, A., E-mail: amitshan2009@gmail.com; Rai, D.P.; Chettri, Sandeep

2016-08-15

We have investigated the electronic structure, elastic and thermoelectric properties of the filled skutterudite CeRu{sub 4}Sb{sub 12} using the density functional theory (DFT). The full potential linearized augmented plane wave (FP-LAPW) method within a framework of the generalized gradient approximation (GGA) approach is used to perform the calculations presented here. The electronic structure calculation suggests an indirect band gap semiconducting nature of the material with energy band gap of 0.08 eV. The analysis of the elastic constants at relaxed positions reveals the ductile nature of the sample material with covalent contribution in the inter-atomic bonding. The narrow band gap semiconductingmore » nature with high value of Seebeck coefficient suggests the possibility of the thermoelectric application of the material. The analysis of the thermal transport properties confirms the result obtained from the energy band structure of the material with high thermopower and dimensionless figure of merit 0.19 at room temperature.« less

Effect of titanium addition on the thermal properties of diamond/cu-ti composites fabricated by pressureless liquid-phase sintering technique.

PubMed

Chung, Chih-Yu; Chu, Chao-Hung; Lee, Mu-Tse; Lin, Chun-Ming; Lin, Su-Jien

2014-01-01

In this study, minor-addition elements such as Si, Co, Cr, W, Mo, and Ti were added to matrix to improve the wettability between the diamonds and Cu matrix. The pressureless liquid-phase sintering technique adopted in this study provides a low-cost method for producing diamond/Cu composites with high potential for industrial mass production. Thermal properties of the diamond/Cu-Ti composites fabricated by pressureless liquid-phase sintering at 1373 K with variation in Ti contents were thoroughly investigated. XRD and TEM analysis show that TiC layer formed in the interface between Cu and diamond. The composites exhibited thermal conductivity as high as 620 W/m · K for 50 vol% diamond/Cu-0.6 at % Ti composite with diamond particle size of 300 µm. This value comes up to 85% of the thermal conductivity calculated by the Hasselman and Johnson (H-J) theoretical analysis. Under these conditions, a suitable coefficient of thermal expansion of 6.9 ppm/K was obtained.

Thermal Properties of Jojoba Oil Between 20°C and 45°C

NASA Astrophysics Data System (ADS)

Lara-Hernández, G.; Flores-Cuautle, J. J. A.; Hernandez-Aguilar, C.; Suaste-Gómez, E.; Cruz-Orea, A.

2017-08-01

Vegetable oils have been widely studied as biofuel candidates. Among these oils, jojoba ( Simmondsia chinensis) oil has attracted interest because it is composed almost entirely of wax esters that are liquid at room temperature. Consequently, it is widely used in the cosmetic and pharmaceutical industries. To date, research on S. chinensis oil has focused on to its use as a fuel and its thermal stability, and information about its thermal properties is scarce. In the present study, the thermal effusivity and conductivity of jojoba oil between 20°C and 45°C were obtained using the inverse photopyroelectric and hot-ball techniques. The feasibility of an inverse photopyroelectric method and a hot-ball technique to monitor the thermal conductivity, and the thermal effusivity of the S. chinensis is demonstrated. The thermal effusivity decreased from 538 W\\cdot s^{1/2}\\cdot m^{-2}\\cdot K^{-1} to 378 W\\cdot s^{1/2}m^{-2}\\cdot K^{-1} as the temperature increased, whereas the thermal conductivity remained the same over the temperature range investigated in this study. The obtained results provide insight into the thermal properties of S. chinensis oil between 20°C and 45°C.

Mechanical, thermal, and moisture properties of plastics with bean as filler

USDA-ARS?s Scientific Manuscript database

Experiments on polymers using beans as fillers are reported herein. We are looking for desirable mechanical, thermal and moisture properties at economical costs. Poly(lactic acid) (PLA) is studied as the polymeric matrix because it is available and biodegradable. Although the physical properties are...

Dimension- and shape-dependent thermal transport in nano-patterned thin films investigated by scanning thermal microscopy

NASA Astrophysics Data System (ADS)

Ge, Yunfei; Zhang, Yuan; Weaver, Jonathan M. R.; Dobson, Phillip S.

2017-12-01

Scanning thermal microscopy (SThM) is a technique which is often used for the measurement of the thermal conductivity of materials at the nanometre scale. The impact of nano-scale feature size and shape on apparent thermal conductivity, as measured using SThM, has been investigated. To achieve this, our recently developed topography-free samples with 200 and 400 nm wide gold wires (50 nm thick) of length of 400-2500 nm were fabricated and their thermal resistance measured and analysed. This data was used in the development and validation of a rigorous but simple heat transfer model that describes a nanoscopic contact to an object with finite shape and size. This model, in combination with a recently proposed thermal resistance network, was then used to calculate the SThM probe signal obtained by measuring these features. These calculated values closely matched the experimental results obtained from the topography-free sample. By using the model to analyse the dimensional dependence of thermal resistance, we demonstrate that feature size and shape has a significant impact on measured thermal properties that can result in a misinterpretation of material thermal conductivity. In the case of a gold nanowire embedded within a silicon nitride matrix it is found that the apparent thermal conductivity of the wire appears to be depressed by a factor of twenty from the true value. These results clearly demonstrate the importance of knowing both probe-sample thermal interactions and feature dimensions as well as shape when using SThM to quantify material thermal properties. Finally, the new model is used to identify the heat flux sensitivity, as well as the effective contact size of the conventional SThM system used in this study.

Thermal Properties of the ESR Centres in Speleothem Samples

NASA Astrophysics Data System (ADS)

Ulusoy, Ü.; Anbar, Gül

2007-04-01

The paramagnetic centres used for ESR (Electron Spin Resonance) dating method should be thermally stable which is the main factor limiting the range of this method. In this work, thermal stabilities of the ESR centres in the cave deposites from the Aladaǧlar Massive and Alanya in Turkey has been investigated. The life times of the dating signal were calculated as about 4.0 and 3.7 years for G06 and G08 samples at the 10 °C depositing temperature. The activation energies of the centres are obtained the same, 0.7eV for both samples.

Artificial nacre-like papers based on noncovalent functionalized boron nitride nanosheets with excellent mechanical and thermally conductive properties

NASA Astrophysics Data System (ADS)

Zeng, Xiaoliang; Ye, Lei; Yu, Shuhui; Li, Hao; Sun, Rong; Xu, Jianbin; Wong, Ching-Ping

2015-04-01

the materials highly desirable as flexible substrates for next-generation commercial portable electronics. Electronic supplementary information (ESI) available: TEM images of NF-BNNSs, Raman spectra of raw h-BN and BNNSs, TGA curves of raw BN and NF-BNNSs, XRD patterns of NF-BNNS-PVA papers and pure BNNS papers, optical images of NF-BNNS-PVA papers and pure BNNS papers, TGA curves of NF-BNNS-PVA papers, stress-strain curves of the NF-BNNS-PMMA papers as a function of PMMA contents, typical DSC curves of blank, sapphire, and samples to calculate the CP of samples, measurement of in-plane thermal conductivity, summary of the mechanical properties of the papers measured by tensile testing, comparison of mechanical properties of our artificial nacre with the natural nacre and the reported graphene and graphene oxide papers, a summary of the detailed sample information and thermal properties. See DOI: 10.1039/c5nr00228a